Gaussian 09 GINC-KIMIK2030 CBGUSER 000282673 EM64L-G09RevD.01 26-Mar-2018 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:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11793.inp" -scrdir="/scratch/" chk=000282673.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 000282673 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 9 20 12 21 16 22 19 7 8 11 10 14 15 9 23 10 24 12 19 13 25 13 26 17 27 18 28 17 18 29 30 31 32 33 34 35 36 37 38 39 1.384 1.4508 1.373 1.4507 1.3748 1.4487 1.157 1.4076 1.468 1.4026 1.4798 1.4099 1.4019 1.3935 1.0882 1.3483 1.0986 1.4236 1.4363 1.3959 1.0892 1.4022 1.0901 1.3878 1.0909 1.3972 1.0913 1.4123 1.4008 1.0881 1.0848 1.0954 1.0968 1.0935 1.0957 1.0959 1.0945 1.0938 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 16 7 7 8 10 10 14 5 5 9 5 5 10 1 1 7 6 6 8 5 5 13 2 2 9 11 11 12 6 6 17 6 6 18 3 3 17 14 14 16 15 15 16 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 8 11 11 14 15 15 9 23 23 10 24 24 7 12 12 8 19 19 13 25 25 9 13 13 12 26 26 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0011 118.1376 117.9799 121.3806 119.7186 118.897 119.8828 120.3266 119.7906 120.1443 119.6421 120.2093 126.4445 114.4371 119.1131 124.362 115.6131 120.0171 122.1749 114.7652 123.0593 120.5223 120.308 119.1665 127.7259 112.8465 119.4211 120.1584 121.0311 118.8099 120.4909 119.7092 119.7981 120.7322 119.9071 119.3606 112.6002 125.6692 121.7305 118.7407 121.8243 119.4346 118.5131 119.8706 121.616 110.7676 101.6768 109.9814 111.0833 111.8187 111.0808 101.7613 109.9952 110.0974 111.7625 111.8425 111.0184 110.3541 110.333 101.694 112.0556 110.9563 110.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 19 19 10 10 1 1 -1 -2 180.5623 estimate D2E/DX2|estimate D2E/DX2 179.4794 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 20 20 9 9 9 21 21 12 12 12 22 22 16 16 16 8 8 11 11 7 7 11 11 7 7 8 8 14 14 15 15 10 10 15 15 10 10 14 14 5 5 23 23 5 5 24 24 1 1 7 7 5 5 25 25 2 2 9 9 6 6 27 27 6 6 28 28 3 3 18 18 3 3 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 20 20 20 12 12 21 21 21 16 16 22 22 22 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 12 31 32 33 9 13 34 35 36 17 18 37 38 39 9 23 9 23 10 24 10 24 13 25 13 25 8 19 8 19 17 27 17 27 18 28 18 28 1 12 1 12 6 19 6 19 2 13 2 13 12 26 12 26 11 26 11 26 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 -15.1298 165.8816 -53.8701 -171.9838 70.2441 -4.4027 176.5415 -179.3721 62.0232 -60.6306 -179.1338 0.9149 61.7288 -62.6459 179.5262 -179.0536 1.6917 1.6578 -177.5969 41.4902 -139.3606 -139.2154 39.9337 -1.0349 179.6226 179.6588 0.3163 -54.1052 125.6223 125.8927 -54.3798 179.558 -0.9353 -0.4399 179.0667 -179.4375 0.4314 0.5605 -179.5706 179.7274 -1.3259 -1.0222 177.9245 179.0739 -0.6309 -0.0395 -179.7443 0.4043 179.4053 -178.6314 0.3695 0.0817 -179.6223 179.4316 -0.2724 179.3969 -0.8925 0.2544 179.9649 0.0978 179.8467 -179.4084 0.3404 -0.3322 179.8461 179.7982 -0.0235 -179.8217 0.4233 0.1317 -179.6233 179.9312 -0.2503 -0.0158 179.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 234 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= 11173 LenP2D= 35299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.87D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00193 0.00514 0.00642 0.01045 0.01087 0.01555 0.01727 0.01758 0.01836 0.01937 0.01960 0.01980 0.02006 0.02012 0.02025 0.02046 0.02065 0.02080 0.02090 0.02094 0.02100 0.02107 0.02112 0.02118 0.02136 0.02148 0.02402 0.02652 0.07684 0.09436 0.09946 0.09971 0.10045 0.10571 0.10602 0.10639 0.15335 0.15764 0.15830 0.15964 0.15997 0.15998 0.16000 0.16001 0.16003 0.16005 0.16018 0.16036 0.16087 0.16140 0.16178 0.16244 0.16604 0.21619 0.22060 0.22814 0.23291 0.23482 0.23669 0.24166 0.24610 0.24849 0.24949 0.25007 0.25392 0.25638 0.30925 0.31268 0.33514 0.33871 0.33985 0.34018 0.34096 0.34176 0.34215 0.34307 0.34388 0.34412 0.34575 0.34719 0.34783 0.34809 0.34963 0.35017 0.35184 0.35386 0.35956 0.38100 0.38540 0.38908 0.39299 0.40679 0.40872 0.41307 0.41979 0.42964 0.44443 0.44576 0.45164 0.45556 0.45783 0.46701 0.47795 0.49274 0.49938 0.51254 0.55164 0.63458 0.66899 1.20930 RFO step: Lambda=-3.69173797D-08. 1 2 3 0.00170548 0.00000135 0.00000000 0.00000076 0.00000005 0.00000005 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 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 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 2.65560 2.77763 2.63471 2.79289 2.64678 2.77037 2.26564 2.69806 2.75886 2.69776 2.81815 2.69764 2.68524 2.65919 2.05942 2.62555 2.07526 2.71347 2.72083 2.65080 2.07135 2.67488 2.06728 2.64887 2.06918 2.66486 2.07078 2.68228 2.67604 2.06766 2.06713 2.09054 2.07823 2.09019 2.08041 2.07887 2.08814 2.09233 2.09229 2.07800 2.04991 2.11625 2.05087 2.18494 2.05153 2.04671 2.13128 2.10374 2.04816 2.12408 2.08596 2.07301 2.30609 1.97052 2.00654 2.14999 2.03931 2.09370 2.15219 2.01608 2.11479 2.11289 2.08547 2.08478 2.20765 2.00767 2.06650 2.11720 2.11954 2.04643 2.11898 2.10196 2.06194 2.12815 2.08481 2.07020 2.01457 2.18128 2.08730 2.09772 2.11636 2.06902 2.08586 2.08079 2.11653 1.94353 1.83075 1.94090 1.91847 1.91002 1.91898 1.81754 1.93996 1.93250 1.93848 1.92301 1.91103 1.94179 1.94131 1.83472 1.91358 1.91544 1.91559 3.16731 3.13979 0.00476 -3.11582 -1.08453 3.12431 1.05070 -0.54262 2.65645 -2.92914 1.26552 -0.86264 -3.13435 -0.00206 1.06930 -1.06958 3.14148 3.13550 0.01197 -0.00022 -3.12375 -0.01625 3.13549 3.11948 -0.01196 -0.01512 3.13654 3.13187 0.00035 -0.26741 2.89065 2.87853 -0.24659 3.12583 -0.04285 -0.01998 3.09452 -3.12762 0.00608 0.01813 -3.13136 -3.09545 0.02450 0.02820 -3.13503 3.11579 -0.04317 -0.03612 3.08811 0.00574 3.08813 -3.11555 -0.03316 0.00596 -3.13017 3.13748 0.00135 3.10736 -0.03948 0.01829 -3.12854 0.00744 3.13414 -3.10767 0.01903 -0.00365 3.13746 -3.13742 0.00370 3.14056 0.01346 0.00774 -3.11936 -3.14152 0.00056 -0.00960 3.13248 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 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-0.00003 -0.00009 0.00003 -0.00003 -0.00164 -0.00146 -0.00176 -0.00157 -0.00016 -0.00033 -0.00005 -0.00022 0.00013 0.00014 0.00002 0.00003 -0.00004 -0.00011 -0.00004 -0.00010 -0.00008 -0.00027 -0.00023 -0.00043 0.00002 0.00000 0.00008 0.00006 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00019 0.00012 0.00004 0.00002 0.00003 0.00001 0.00003 0.00010 0.00004 0.00011 -0.00006 -0.00004 -0.00007 -0.00005 -0.00002 -0.00004 0.00000 0.00005 -0.00001 -0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00006 0.00001 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00007 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 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-0.00013 -0.00025 -0.00021 -0.00025 -0.00005 -0.00008 0.00019 0.00016 0.00004 0.00000 -0.00205 -0.00209 -0.00191 -0.00195 -0.00009 -0.00030 -0.00022 -0.00043 0.00004 -0.00001 0.00017 0.00012 -0.00030 -0.00006 -0.00019 0.00005 -0.00038 -0.00033 -0.00034 -0.00030 0.00000 0.00043 -0.00022 0.00021 -0.00005 -0.00009 -0.00002 -0.00005 0.00023 0.00027 -0.00015 -0.00011 0.00011 -0.00007 0.00032 0.00014 -0.00001 0.00004 0.00004 0.00008 -0.00007 0.00011 0.00006 0.00024 0.00003 -0.00001 -0.00011 -0.00015 2.65560 2.77759 2.63470 2.79292 2.64679 2.77032 2.26563 2.69807 2.75886 2.69775 2.81813 2.69763 2.68523 2.65918 2.05941 2.62558 2.07527 2.71349 2.72081 2.65080 2.07135 2.67485 2.06728 2.64889 2.06918 2.66484 2.07078 2.68227 2.67604 2.06766 2.06713 2.09054 2.07823 2.09020 2.08042 2.07888 2.08809 2.09233 2.09229 2.07800 2.04991 2.11633 2.05082 2.18497 2.05152 2.04668 2.13123 2.10375 2.04820 2.12407 2.08597 2.07301 2.30610 1.97054 2.00650 2.14998 2.03931 2.09371 2.15211 2.01609 2.11486 2.11292 2.08544 2.08479 2.20768 2.00765 2.06650 2.11719 2.11952 2.04647 2.11897 2.10188 2.06202 2.12812 2.08479 2.07025 2.01457 2.18123 2.08735 2.09768 2.11638 2.06902 2.08585 2.08083 2.11651 1.94354 1.83074 1.94090 1.91844 1.91001 1.91900 1.81750 1.93994 1.93251 1.93838 1.92310 1.91107 1.94181 1.94131 1.83473 1.91358 1.91542 1.91559 3.16729 3.13978 0.00533 -3.11548 -1.08518 3.12369 1.05006 -0.54045 2.65820 -2.92965 1.26515 -0.86305 -3.13431 -0.00216 1.06952 -1.06936 -3.14148 3.13553 0.01190 -0.00036 -3.12399 -0.01647 3.13524 3.11943 -0.01205 -0.01493 3.13670 3.13191 0.00035 -0.26946 2.88856 2.87662 -0.24854 3.12574 -0.04315 -0.02020 3.09409 -3.12758 0.00607 0.01829 -3.13124 -3.09576 0.02443 0.02801 -3.13499 3.11541 -0.04351 -0.03645 3.08781 0.00574 3.08856 -3.11577 -0.03295 0.00590 -3.13026 3.13747 0.00130 3.10759 -0.03921 0.01814 -3.12866 0.00755 3.13407 -3.10735 0.01917 -0.00366 3.13750 -3.13738 0.00378 3.14049 0.01357 0.00780 -3.11913 -3.14149 0.00055 -0.00971 3.13233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.008284 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.672330e-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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 9 20 12 21 16 22 19 7 8 11 10 14 15 9 23 10 24 12 19 13 25 13 26 17 27 18 28 17 18 29 30 31 32 33 34 35 36 37 38 39 1.4053 1.4699 1.3942 1.4779 1.4006 1.466 1.1989 1.4278 1.4599 1.4276 1.4913 1.4275 1.421 1.4072 1.0898 1.3894 1.0982 1.4359 1.4398 1.4027 1.0961 1.4155 1.094 1.4017 1.095 1.4102 1.0958 1.4194 1.4161 1.0942 1.0939 1.1063 1.0998 1.1061 1.1009 1.1001 1.105 1.1072 1.1072 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 16 7 7 8 10 10 14 5 5 9 5 5 10 1 1 7 6 6 8 5 5 13 2 2 9 11 11 12 6 6 17 6 6 18 3 3 17 14 14 16 15 15 16 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 8 11 11 14 15 15 9 23 23 10 24 24 7 12 12 8 19 19 13 25 25 9 13 13 12 26 26 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.4514 121.2523 117.5061 125.1876 117.5439 117.2677 122.1134 120.5354 117.3507 121.7009 119.5167 118.7745 132.1293 112.9023 114.9662 123.1853 116.8436 119.9602 123.3116 115.5129 121.1687 121.0598 119.4885 119.4491 126.4889 115.0309 118.4019 121.3067 121.4407 117.252 121.4088 120.4332 118.1404 121.934 119.4507 118.6138 115.4263 124.978 119.5937 120.1904 121.2584 118.5459 119.5112 119.2207 121.268 111.356 104.8941 111.2055 109.92 109.4359 109.9494 104.1374 111.1518 110.724 111.0665 110.1801 109.4937 111.2561 111.2291 105.1218 109.6403 109.7465 109.7551 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 4 19 10 1 -1 181.4734 -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 20 20 9 9 9 21 21 12 12 12 22 22 16 16 16 8 8 11 11 7 7 11 11 7 7 8 8 14 14 15 15 10 10 15 15 10 10 14 14 5 5 23 23 5 5 24 24 1 1 7 7 5 5 25 25 2 2 9 9 6 6 27 27 6 6 28 28 3 3 18 18 3 3 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 20 20 20 12 12 21 21 21 16 16 22 22 22 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 12 31 32 33 9 13 34 35 36 17 18 37 38 39 9 23 9 23 10 24 10 24 13 25 13 25 8 19 8 19 17 27 17 27 18 28 18 28 1 12 1 12 6 19 6 19 2 13 2 13 12 26 12 26 11 26 11 26 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 0.2728 -178.5231 -62.1389 179.0096 60.2009 -31.0897 152.2033 -167.8274 72.5089 -49.4254 -179.5848 -0.1183 61.2662 -61.2825 -180.0063 179.6507 0.686 -0.0127 -178.9774 -0.9313 179.6502 178.7329 -0.6855 -0.8664 179.7106 179.4431 0.0201 -15.3216 165.6219 164.9278 -14.1286 179.097 -2.4549 -1.1449 177.3032 -179.1994 0.3484 1.0385 -179.4137 -177.3564 1.4036 1.6158 -179.6242 178.5216 -2.4735 -2.0693 176.9355 0.3291 176.937 -178.5078 -1.8999 0.3413 -179.3457 179.7646 0.0776 178.0385 -2.2619 1.048 -179.2524 0.426 179.573 -178.0565 1.0904 -0.2094 179.7632 -179.7608 0.2118 179.941 0.7711 0.4436 -178.7263 -179.9958 0.0321 -0.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.866661 0.000000 10.998700 12.061570 0.000000 4.885834 6.686006 7.146958 0.000000 3.724458 4.178046 7.890884 3.777318 0.000000 6.889798 8.003291 4.151052 3.477351 3.869286 0.000000 2.456477 3.744580 8.666907 3.446952 1.407645 4.551912 0.000000 4.963265 5.643487 6.427715 3.519739 1.468044 2.476360 2.507737 0.000000 1.383996 2.510784 10.047305 4.437250 2.427617 5.922896 1.393479 3.780293 0.000000 5.452340 6.569709 5.629885 2.593211 2.514886 1.479750 3.111222 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2.879373 7.048096 11.529613 14.222617 1.107191 9.332279 7.523885 9.728648 12.116145 6.121860 4.740092 4.526269 2.391080 11.109170 12.479014 10.862625 15.211612 14.208244 14.080114 1.809936 0.000000 13.158405 14.289657 2.049265 8.820622 10.028645 6.142035 10.838254 8.572947 12.238336 7.620823 10.837053 12.903367 12.231521 5.715815 5.367425 3.326630 4.433021 3.964678 8.207218 12.748669 15.224388 1.099628 10.464875 8.294129 10.460462 12.923667 6.580193 6.044141 4.490046 3.689757 12.241890 13.729406 12.179596 16.190135 15.311302 15.004813 1.804937 1.805017 0.000000 0.8519662 0.0964324 0.0870944 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= 240 240 240 240 240 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 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= 11001 LenP2D= 34743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.13D-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= 236 237 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.894629929606 -974.994811648269 -0.100181718662 -975.098573112238 -0.103761463969 -974.466965863972 0.631607248266 -975.098429129578 -0.631463265606 -975.173825719810 -0.075396590233 -975.174550796291 -0.000725076481 -975.174636458757 -0.000085662466 -975.174650802590 -0.000014343834 -975.174656375899 -0.000005573309 -975.174722422488 -0.000066046588 -975.174722677710 -0.000000255222 -975.174722611612 0.000000066098 -975.174722827120 -0.000000215508 -975.174722853307 -0.000000026187 -975.174722854582 -0.000000001275 -975.174722854673 -0.000000000091 -975.174722854688 -0.000000000015 -975.174722855 18 9.715371958304e+02 -5.491238894298e+03 1.935789321208e+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. -5.61972818e-01 6.47769032e-01 9.31276208e-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 0.000469350 0.007278629 0.000465242 0.002355531 -0.002933726 0.000522393 -0.010528183 -0.005173013 -0.000270339 0.031628438 0.060807203 -0.061161887 -0.013319869 0.002725871 0.001532464 0.005459726 -0.000063275 -0.000464592 -0.001661015 0.002934952 -0.002560366 0.019544932 -0.017625139 0.011164198 0.006187117 -0.008160990 0.001338221 -0.013778483 0.016271983 -0.009218702 0.001487605 -0.009719576 0.004490497 -0.007539711 -0.011347821 0.001670264 -0.006825201 -0.004094333 0.000121280 0.004902746 -0.007222203 0.000726952 0.003141639 0.005984660 -0.001603510 -0.000614659 -0.012982944 -0.001786716 0.000289331 0.000744305 0.000715538 -0.003256002 0.004415006 0.000779322 -0.026372117 -0.056426412 0.059253743 0.011078330 0.001485811 0.000590667 0.016811214 -0.005931946 0.001802050 -0.007882873 -0.011296129 -0.001449346 -0.000748213 0.002338160 -0.000400861 -0.004264779 -0.000630927 -0.003322869 -0.003524988 -0.002833326 0.000390945 0.002673947 -0.000944898 -0.000245141 0.002214042 -0.002061330 -0.001149153 0.002006306 0.002300840 0.000083072 -0.003126956 -0.002012300 -0.000388083 -0.003282031 0.004922483 0.001344557 -0.005347644 0.001869740 -0.004780739 -0.002596245 0.008090372 -0.001540147 -0.005536764 0.006732011 0.003346597 0.007075359 0.003553818 -0.001231403 0.004670853 0.003333941 -0.000268357 0.003879392 0.003904468 -0.002799042 -0.001057559 0.008236482 -0.003729913 -0.000328051 0.006602285 0.006497813 -0.004284513 0.006927270 0.001535348 0.061161887 0.013006810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.201257507817 -975.201317290782 -0.000059782965 -975.201382641067 -0.000065350284 -975.201371184579 0.000011456487 -975.201383662120 -0.000012477540 -975.201384057012 -0.000000394893 -975.201384137258 -0.000000080246 -975.201384156238 -0.000000018980 -975.201384157634 -0.000000001396 -975.201384157627 0.000000000006 -975.201384157704 -0.000000000077 -975.201384158 11 9.703577840417e+02 -5.434638893972e+03 1.908112862226e+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 -18.800315 -18.799906 -18.793691 -14.014986 -9.974247 -9.973937 -9.971219 -9.956229 -9.952378 -9.950675 -9.947576 -9.943021 -9.928337 -9.926266 -9.925927 -9.915156 -9.913307 -9.912982 -9.911954 -9.910601 -9.909884 -9.909483 -0.979966 -0.975339 -0.961059 -0.839559 -0.792556 -0.785140 -0.746654 -0.707020 -0.690574 -0.688038 -0.675564 -0.648617 -0.644668 -0.623267 -0.589742 -0.563735 -0.552498 -0.536695 -0.533069 -0.493926 -0.485979 -0.466876 -0.459333 -0.450606 -0.434191 -0.419808 -0.419023 -0.418434 -0.411410 -0.402926 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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 1.13231 0.85939 0.94133 0.90893 1.16329 0.96527 1.30421 0.37893 0.16381 0.47597 1.13231 0.85941 0.94251 0.89992 0.96861 1.24354 1.22059 0.16756 0.41123 0.42455 1.13233 0.85936 0.94601 0.90072 0.98289 1.13907 1.30645 0.18548 0.33037 0.47772 1.16040 0.82965 0.94566 0.77685 0.84447 1.03063 0.84121 0.21757 0.16929 0.24268 1.17433 0.81388 0.75111 0.42889 0.90160 0.91124 0.80023 -0.16730 -0.33690 0.17490 1.17433 0.81386 0.75007 0.45671 0.88530 0.91992 0.80049 -0.11508 -0.27602 0.22030 1.17426 0.81386 0.74199 0.59863 0.90041 0.94757 0.80042 0.05358 0.15554 0.27111 1.17438 0.81381 0.74953 0.62124 0.91986 0.92937 0.75136 0.03219 0.17142 0.24007 1.17440 0.81388 0.76590 0.33450 0.89421 0.81109 0.83946 0.02246 -0.07673 0.20929 1.17428 0.81390 0.74725 0.41687 0.91557 0.86468 0.84668 -0.12791 -0.11275 0.21540 1.17438 0.81401 0.75017 0.56469 0.92635 0.91493 0.77162 0.15082 0.13867 0.25121 1.17443 0.81394 0.77043 0.34748 0.77394 0.93394 0.82689 -0.03537 0.01886 0.19618 1.17434 0.81405 0.74826 0.56034 0.92171 0.91839 0.78939 0.04063 0.14057 0.24300 1.17437 0.81401 0.74983 0.55754 0.92553 0.92516 0.76511 0.09864 0.12172 0.24385 1.17437 0.81394 0.74918 0.58915 0.91862 0.93924 0.75433 0.04759 0.14154 0.23521 1.17447 0.81401 0.77664 0.32414 0.76349 0.95798 0.80502 -0.04387 -0.08828 0.19839 1.17434 0.81407 0.74835 0.55552 0.91985 0.92591 0.78182 0.06571 0.14112 0.24544 1.17431 0.81408 0.74466 0.53932 0.92542 0.91384 0.80038 0.06899 0.10169 0.28505 1.17462 0.81341 0.78680 0.38552 0.78947 0.93578 0.79135 0.26008 0.16015 0.21298 1.17436 0.81429 0.74898 0.69410 0.94668 0.72070 0.96452 0.19794 0.08463 0.19211 1.17438 0.81430 0.75191 0.68107 0.80980 0.92287 0.89203 0.12662 0.16456 0.16261 1.17435 0.81432 0.74860 0.68827 0.85903 0.81098 0.96515 0.16741 0.12218 0.18690 0.51295 0.22442 0.51745 0.26377 0.51594 0.25317 0.51114 0.23334 0.51781 0.25954 0.51403 0.23818 0.51150 0.23720 0.51523 0.24181 0.51086 0.25398 0.51317 0.24754 0.51045 0.24967 0.51401 0.25766 0.51079 0.23660 0.51251 0.26750 0.51150 0.26458 0.51153 0.26479 0.51284 0.24033 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 -0.293441 -0.270225 -0.260385 -0.058420 0.548022 0.370123 -0.457369 -0.403236 0.211543 0.246026 -0.456842 0.179287 -0.350679 -0.375755 -0.363156 0.318005 -0.372126 -0.367748 -0.310156 -0.538313 -0.500158 -0.537194 0.262623 0.218778 0.230893 0.255523 0.222656 0.247791 0.251297 0.242963 0.235155 0.239289 0.239874 0.228333 0.252608 0.219989 0.223913 0.223681 0.246831 0.00000 -3.26422608e-01 3.95554054e-02 -2.19977348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8297 0.1005 -0.5591 1.0055 -92.3919 -124.2316 -134.8159 -3.1339 -8.0821 0.9820 24.7546 -7.0851 -17.6694 -3.1339 -8.0821 0.9820 -112.4109 -59.2767 -85.5296 -8.5325 120.9967 -59.8152 -7.6200 -5.3557 -17.6467 -1.4889 -10637.4877 -1675.9693 -261.1830 -172.8543 -415.9394 381.9284 93.4104 -130.5284 107.7747 -2313.9932 -2368.4782 -331.6479 86.3686 -39.3154 112.1830 0 -975.2013842 6.126E-9 1.008E-5 18.4044063,-5.2676313,-13.136775,-2.3299857,-6.0088084,0.730099 C01 [X(C18H17N1O3)] -0.3264226 0.0395554 -0.2199773 @ 0.000005526 -0.000013432 -0.000012856 -0.000003384 -0.000004431 0.000016865 -0.000013324 0.000014520 -0.000001058 -0.000007738 -0.000019704 -0.000000235 0.000016099 -0.000004755 0.000003111 0.000008840 -0.000004881 0.000001312 0.000000153 0.000009043 -0.000001498 0.000000393 -0.000006993 0.000010794 0.000007485 0.000017849 0.000000020 -0.000019951 0.000002287 -0.000003592 -0.000015986 0.000008315 -0.000002025 -0.000023802 -0.000038984 0.000014965 0.000028726 0.000020564 -0.000005297 -0.000005854 0.000000974 -0.000000308 -0.000010646 0.000002344 -0.000002555 0.000008774 -0.000001623 0.000002427 -0.000001238 0.000001892 0.000006213 0.000006445 0.000002860 -0.000001034 0.000006185 0.000021099 -0.000005409 0.000005805 -0.000013034 0.000000146 -0.000011184 0.000015605 -0.000047153 0.000016797 -0.000012332 -0.000001525 0.000004849 -0.000005964 -0.000000963 0.000006783 0.000001701 0.000002009 -0.000001858 0.000000636 0.000000610 -0.000007472 -0.000001573 0.000006337 -0.000002948 0.000005074 -0.000000938 0.000001677 -0.000001483 -0.000001045 -0.000001933 0.000001823 0.000000486 -0.000001168 -0.000000567 -0.000003934 0.000001527 0.000001029 -0.000002685 0.000000912 -0.000004098 -0.000002661 -0.000002115 -0.000001715 -0.000002393 0.000003470 0.000003488 0.000010490 0.000002998 0.000002871 0.000013494 -0.000003211 -0.000002346 0.000014818 -0.000000270 0.000000475 -0.000001962 0.000002046 0.000002627 -0.000002545 -0.000001411 0.000000837 -0.000000424 278.1974999999998 AuxInfo=1/0/N:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282673 EM64L-G09RevD.01 26-Mar-2018 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:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13087.inp" -scrdir="/scratch/" chk=000282673-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 000282673 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| 0.000133 0.000037 0.082370 0.013770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.962137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.9668842417 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:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902627 0.000000 11.328226 12.312616 0.000000 4.922258 7.138882 7.283867 0.000000 3.778640 4.263554 8.061544 3.935614 0.000000 7.072937 8.201144 4.256601 3.534432 3.947771 0.000000 2.473810 3.779224 8.949267 3.457260 1.427750 4.702223 0.000000 5.036116 5.717473 6.601840 3.572052 1.459924 2.535782 2.563621 0.000000 1.405284 2.527197 10.336353 4.618252 2.475912 6.099037 1.407182 3.842515 0.000000 5.583835 6.794489 5.747741 2.638511 2.604433 1.491301 3.217623 1.389381 4.619529 0.000000 4.231579 3.678982 8.819904 5.361346 1.427596 4.971525 2.441636 2.465591 2.828194 3.816339 0.000000 2.420537 1.394230 10.932233 5.895614 2.874838 6.807646 2.461733 4.332313 1.435905 5.402425 2.456572 0.000000 3.710594 2.370123 10.217735 6.172794 2.464158 6.302271 2.812345 3.768271 2.449275 5.048347 1.402742 1.415484 0.000000 7.967748 8.679698 3.682717 4.907781 4.470471 1.427529 5.511241 3.030103 6.843816 2.554452 5.164347 7.311577 6.558357 0.000000 7.844584 9.298846 3.758900 3.546855 5.121845 1.420966 5.639111 3.801151 7.042102 2.529114 6.260435 7.911686 7.544445 2.433287 0.000000 9.928970 10.968761 1.400613 5.947070 6.707929 2.859477 7.558000 5.251343 8.949499 4.350612 7.536902 9.582480 8.924987 2.445524 2.441581 0.000000 9.345300 10.067859 2.384020 5.947009 5.867764 2.467443 6.897539 4.424668 8.240221 3.841322 6.512614 8.704898 7.912005 1.401723 2.811745 1.419404 0.000000 9.249305 10.619101 2.498214 4.886494 6.391048 2.475391 7.010654 4.998007 8.416354 3.835269 7.426816 9.227452 8.761307 2.823713 1.410180 1.416098 2.450575 0.000000 5.049294 6.843235 6.512155 1.198926 3.117863 2.479244 3.065535 2.464568 4.411242 1.439802 4.522876 5.506319 5.520809 3.799072 2.851324 5.128916 4.936669 4.256174 0.000000 1.469858 4.371577 11.037520 4.089451 4.282680 6.856339 2.855917 5.248949 2.457588 5.426576 5.114775 3.760814 4.905775 7.943983 7.386547 9.643887 9.258222 8.790643 4.543845 0.000000 2.804434 1.477936 13.277912 7.552349 5.258080 9.089199 4.466183 6.705799 3.085516 7.635051 4.916474 2.503251 3.704759 9.681427 10.097650 11.910123 11.081405 11.458446 7.458616 4.163816 0.000000 12.124197 13.347654 1.466020 7.732784 9.086296 5.163539 9.836054 7.640975 11.240203 6.623384 9.964548 11.957177 11.347511 4.895044 4.302001 2.451032 3.726702 2.892868 7.144910 11.680420 14.250724 0.000000 2.710131 4.672482 8.668125 2.469676 2.181581 4.432991 1.089797 2.816644 2.155041 2.969171 3.433914 3.442840 3.902057 5.465692 5.141201 7.268084 6.796003 6.545986 2.351448 2.485789 5.150638 9.424030 0.000000 5.907948 6.153323 6.270705 4.582617 2.141318 2.683952 3.477071 1.098183 4.616308 2.103427 2.554379 4.823004 3.956497 2.631452 4.071038 5.011235 3.965309 5.052772 3.421759 6.262398 7.272081 7.447232 3.879033 0.000000 5.327253 4.533520 8.426429 6.001304 2.186328 4.927915 3.439723 2.658314 3.924258 4.039881 1.096110 3.442308 2.163568 4.822787 6.292365 7.227076 6.079758 7.316760 5.023264 6.187434 5.839314 9.659549 4.348404 2.268065 0.000000 4.566793 2.523508 10.893647 7.254019 3.463084 7.149714 3.905958 4.647874 3.428499 5.985964 2.182960 2.149059 1.093959 7.248801 8.441803 9.651164 8.552566 9.600054 6.563244 5.862275 3.916511 12.085487 4.995559 4.640031 2.512360 0.000000 7.726026 8.099766 4.531133 5.357816 4.056978 2.195517 5.264672 2.746079 6.498442 2.793607 4.494865 6.773683 5.880234 1.094962 3.436279 3.425248 2.147447 3.917917 4.183965 7.897145 9.163174 5.842113 5.427353 2.038993 4.006779 6.468955 0.000000 7.481527 9.231076 4.651175 2.836854 5.241043 2.179706 5.485541 4.103726 6.850841 2.737438 6.511395 7.871925 7.694396 3.432088 1.095808 3.427148 3.907484 2.160901 2.480401 6.846770 9.920121 4.947980 4.811531 4.614554 6.713628 8.663327 4.353842 0.000000 10.097829 10.576812 2.561734 6.970680 6.491348 3.464238 7.631331 5.101740 8.922511 4.732471 6.945943 9.249306 8.333756 2.180296 3.905641 2.167067 1.094158 3.432864 5.921304 10.117802 11.645529 4.024512 7.638653 4.455909 6.365267 8.863794 2.486151 5.001285 0.000000 9.900074 11.455007 2.794886 5.277314 7.281994 3.454771 7.775305 5.937761 9.171308 4.694655 8.385041 10.070670 9.690165 3.917389 2.165933 2.193157 3.451639 1.093879 4.862364 9.309220 12.236545 2.595878 7.203909 6.078087 8.332527 10.563326 5.011626 2.468985 4.347126 0.000000 2.137428 4.887418 10.549943 3.612835 4.216454 6.435901 2.852771 5.022024 2.787280 5.061636 5.185983 4.135712 5.148857 7.526335 6.934424 9.170287 8.810989 8.316629 4.113765 1.106266 4.672842 11.179438 2.288403 6.062137 6.217229 6.147416 7.512803 6.404188 9.675207 8.827740 0.000000 2.049615 4.796470 12.060223 4.968665 5.353237 7.912792 3.928087 6.348060 3.331183 6.501331 6.099650 4.469801 5.737208 9.027290 8.374207 10.672508 10.329636 9.769250 5.549455 1.099755 4.281444 12.652131 3.579741 7.357044 7.186300 6.615109 8.994165 7.768329 11.201981 10.231522 1.806186 0.000000 2.135425 4.857716 10.520619 3.555684 4.165703 6.400015 2.827904 4.969570 2.771200 5.017413 5.122296 4.109556 5.096157 7.566035 6.823242 9.135837 8.839544 8.217913 4.062325 1.106082 4.892573 11.101557 2.283870 6.001723 6.144845 6.092090 7.618754 6.219863 9.744321 8.685683 1.805981 1.806361 0.000000 3.880041 2.047218 14.222141 8.644529 6.181148 10.070167 5.499086 7.635498 4.129169 8.633891 5.663725 3.339124 4.343760 10.591701 11.119641 12.867538 11.985830 12.467019 8.522372 5.217086 1.100907 15.233123 6.229184 8.118091 6.490490 4.294195 10.012854 10.974702 12.498648 13.268145 5.748234 5.237250 5.931079 0.000000 2.360758 2.137251 13.416880 7.279737 5.475784 9.175685 4.474046 6.896444 3.080697 7.691341 5.356509 2.913587 4.264087 9.907155 10.069023 12.029007 11.306888 11.459273 7.336477 3.561682 1.100089 14.303899 4.987529 7.576190 6.354882 4.634181 9.495200 9.779081 11.952037 12.166181 4.248317 3.487555 4.257205 1.814622 0.000000 2.856320 2.135678 13.064176 7.341945 5.211692 8.904757 4.395488 6.602534 3.132232 7.471299 4.979671 2.757952 3.902662 9.486500 9.910119 11.703602 10.876903 11.259666 7.266801 4.078223 1.104998 14.035999 5.010065 7.196687 5.905222 4.204284 8.968655 9.743525 11.436528 12.038092 4.335553 4.224837 4.963076 1.808959 1.800697 0.000000 12.000336 13.396815 2.133557 7.445638 9.155651 5.215131 9.790798 7.739890 11.196645 6.618420 10.131023 12.002727 11.489573 5.123011 4.226582 2.774382 4.092794 2.877973 6.974575 11.461312 14.204569 1.107210 9.291134 7.667517 9.916806 12.283146 6.107027 4.740078 4.515240 2.387995 10.882631 12.397615 10.925282 15.214959 14.232146 13.923306 0.000000 12.013798 13.306373 2.133207 7.576309 9.079877 5.213262 9.776930 7.661560 11.171873 6.612013 9.991820 11.923993 11.357083 5.126695 4.227415 2.774076 4.096520 2.879374 7.048096 11.529613 14.222617 1.107191 9.332279 7.523885 9.728648 12.116146 6.121860 4.740093 4.526269 2.391081 11.109170 12.479015 10.862626 15.211611 14.208244 14.080114 1.809936 0.000000 13.158406 14.289657 2.049265 8.820622 10.028646 6.142035 10.838255 8.572948 12.238337 7.620824 10.837053 12.903368 12.231521 5.715815 5.367425 3.326630 4.433021 3.964679 8.207218 12.748669 15.224388 1.099629 10.464875 8.294129 10.460462 12.923668 6.580192 6.044141 4.490046 3.689758 12.241889 13.729407 12.179597 16.190135 15.311302 15.004813 1.804937 1.805016 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:22,21,20,11,14,15,17,18,13,8,7,19,5,6,10,16,12,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s6s8;s5;s2s9;s11s12;s6;s6;s3;s14s16;s15s16;s4s10;s1;s2;s3;s7;s8;s11;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8519662 0.0964324 0.0870944 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= 11001 LenP2D= 34743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.13D-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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.945167512248 -975.035992949699 -0.090825437452 -975.116233471465 -0.080240521766 -974.513481036051 0.602752435414 -975.133118994950 -0.619637958899 -975.198819941232 -0.065700946282 -975.201068756330 -0.002248815098 -975.201221799665 -0.000153043335 -975.201249502780 -0.000027703115 -975.201258223852 -0.000008721073 -975.201371969131 -0.000113745278 -975.201371711224 0.000000257907 -975.201372235955 -0.000000524732 -975.201372308171 -0.000000072216 -975.201372372295 -0.000000064123 -975.201372377250 -0.000000004956 -975.201372377582 -0.000000000332 -975.201372377599 -0.000000000017 -975.201372377594 0.000000000005 -975.201372378 19 9.703578218621e+02 -5.434638997954e+03 1.908112919472e+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=532712570. 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= 2.23D+03 4.29D+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= 5.26D+02 3.46D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.54D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.59D-03 3.57D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.42D-07 7.93D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.25D-11 8.40D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.84D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.596 22.402 223.773 -0.316 -1.899 99.521 971.153 98.637 517.490 12.522 -3.288 155.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3237.600S 2018-03-26T15:17:24.000+02:00 -18.80031 -18.79991 -18.79368 -14.01498 -9.97425 -9.97394 -9.97122 -9.95623 -9.95237 -9.95067 -9.94758 -9.94302 -9.92834 -9.92626 -9.92593 -9.91516 -9.91331 -9.91298 -9.91195 -9.91060 -9.90988 -9.90948 -0.97996 -0.97534 -0.96106 -0.83956 -0.79256 -0.78514 -0.74666 -0.70702 -0.69057 -0.68804 -0.67557 -0.64861 -0.64467 -0.62327 -0.58974 -0.56374 -0.55250 -0.53670 -0.53307 -0.49392 -0.48598 -0.46688 -0.45933 -0.45061 -0.43419 -0.41981 -0.41902 -0.41844 -0.41141 -0.40292 -0.40084 -0.38926 -0.38438 -0.38194 -0.37474 -0.36353 -0.36009 -0.35699 -0.34727 -0.34078 -0.33329 -0.32823 -0.32033 -0.30530 -0.30145 -0.29552 -0.29265 -0.28904 -0.28736 -0.28326 -0.26483 -0.24360 -0.23434 -0.21815 -0.20094 -0.17539 -0.09773 -0.04550 -0.03520 -0.02681 -0.01686 -0.01032 0.02434 0.03799 0.05367 0.06439 0.08196 0.08588 0.08835 0.09368 0.09610 0.10331 0.11629 0.12157 0.12656 0.13915 0.14709 0.15367 0.15653 0.15774 0.16350 0.16652 0.16994 0.17157 0.17634 0.18099 0.18326 0.19299 0.19691 0.20734 0.21213 0.21769 0.22605 0.23037 0.23545 0.23889 0.24647 0.25308 0.25881 0.26564 0.26988 0.27370 0.28222 0.28300 0.28615 0.29079 0.29541 0.29822 0.30482 0.31245 0.31666 0.32230 0.33342 0.33727 0.34582 0.34786 0.35496 0.35700 0.36090 0.36625 0.37438 0.38074 0.38895 0.39188 0.39714 0.40333 0.40680 0.41366 0.41595 0.42479 0.42883 0.42937 0.43060 0.43355 0.44241 0.45672 0.47370 0.47729 0.49042 0.49546 0.50234 0.51181 0.53081 0.54803 0.55096 0.56491 0.57196 0.58665 0.60064 0.60702 0.61586 0.62816 0.63583 0.64400 0.65971 0.66926 0.69522 0.71653 0.73202 0.74537 0.75168 0.77366 0.77906 0.78689 0.80349 0.82084 0.83449 0.85311 0.85776 0.86290 0.87681 0.89914 0.91769 0.94499 0.94902 0.96384 0.98045 0.98525 1.01191 1.02844 1.03542 1.04152 1.05134 1.05295 1.05850 1.06587 1.07211 1.08489 1.09444 1.09786 1.11299 1.11803 1.14521 1.16705 1.18187 1.19089 1.20610 1.21904 1.22963 1.28060 1.29297 1.33002 1.35075 1.39130 1.43485 1.46608 1.47488 1.75647 1.77530 1.79420 22.24661 22.39295 22.48947 22.50674 22.51721 22.51969 22.55946 22.57169 22.57757 22.59999 22.63688 22.65404 22.70636 22.72287 22.72312 22.76183 22.78664 22.79665 31.50654 41.54858 41.55018 41.55871 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 -0.293406 -0.270257 -0.260352 -0.058453 0.548071 0.369991 -0.457159 -0.403236 0.211323 0.246073 -0.456904 0.179356 -0.350692 -0.375724 -0.363053 0.317847 -0.372109 -0.367575 -0.310163 -0.538308 -0.500125 -0.537267 0.262584 0.218794 0.230900 0.255533 0.222650 0.247774 0.251280 0.242916 0.235167 0.239276 0.239874 0.228340 0.252579 0.219971 0.223932 0.223706 0.246844 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 -0.293406 -0.270257 -0.260352 -0.058453 0.548071 0.369991 -0.194575 -0.184441 0.211323 0.246073 -0.226004 0.179356 -0.095160 -0.153074 -0.115279 0.317847 -0.120829 -0.124659 -0.310163 0.176010 0.200765 0.157215 0.00000 3.31758903e-01 5.17380506e-02 2.09573343e-01 5.06595770e+02 2.24019319e+01 2.23773193e+02 -3.16003198e-01 -1.89943811e+00 9.95209321e+01 -3.5581 -0.0010 -0.0005 -0.0002 2.7508 6.6512 18.8401 24.9904 34.8356 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 18.7816 24.9838 34.8253 52.5032 55.9390 77.2273 98.0881 115.9116 121.2755 140.8493 147.4606 173.3159 188.7697 202.0244 215.3134 234.9156 252.3258 270.2314 289.5965 311.0385 344.9802 361.6891 370.3193 401.2330 412.2527 415.3303 458.5091 479.8659 503.0992 517.8620 543.2830 560.8768 598.7424 614.8381 633.0777 652.4050 707.6280 727.4319 735.6708 740.0871 762.5088 792.6172 813.1946 816.8417 835.0181 868.8299 914.8964 918.8043 947.2672 951.1959 961.5437 962.1268 981.4893 986.5763 999.8506 1019.7318 1107.9516 1108.2825 1113.1636 1118.2521 1123.7960 1152.5285 1154.7911 1159.4698 1168.4651 1186.5519 1222.5280 1242.3003 1257.9191 1275.1516 1292.5987 1313.7451 1333.3525 1377.7099 1396.0725 1421.1463 1431.0413 1435.8099 1437.7011 1449.1980 1454.6481 1466.4540 1467.9196 1468.0432 1471.9794 1473.4244 1496.0645 1506.6725 1560.8690 1571.9317 1581.2558 1610.1186 1621.7334 2143.1515 2963.3020 2972.7526 2993.8044 3052.5648 3065.6111 3103.7037 3113.3670 3128.3729 3129.3714 3132.5473 3133.5775 3137.0249 3141.2581 3164.7571 3169.8681 3170.1634 3204.9302 3.7458 5.1043 3.7439 3.8430 4.6064 3.7337 3.3555 3.1496 3.5610 2.7058 6.8630 2.3734 4.1217 2.2977 2.2567 1.3012 4.6100 2.1356 2.4941 3.6518 4.4980 5.9149 6.2946 4.5342 3.8004 4.4229 3.2082 4.8701 4.4970 2.8933 6.3238 5.4241 6.3529 4.1371 6.9852 4.7813 6.3686 3.4786 3.6734 4.9681 5.8774 6.3099 1.3004 1.3724 1.7139 1.5233 3.0284 1.9627 1.3861 1.4386 1.3726 8.1722 7.2505 7.7191 2.9929 2.6977 1.2625 1.2610 1.2595 1.9433 1.3841 1.3331 1.6256 1.3239 1.8806 1.3446 2.1289 2.4033 3.1528 2.5364 1.9119 1.3147 2.3857 5.4516 3.0010 1.9039 3.4599 1.2721 1.1714 1.5680 1.0739 1.0538 1.0498 1.0491 1.0975 1.0769 2.4500 2.5196 7.3375 5.9778 6.1380 6.1880 6.2203 12.6223 1.0328 1.0321 1.0315 1.1041 1.1045 1.1007 1.0871 1.0996 1.1010 1.0893 1.1057 1.0887 1.0873 1.0943 1.0960 1.0952 1.0891 0.0008 0.0019 0.0027 0.0062 0.0085 0.0131 0.0190 0.0249 0.0309 0.0316 0.0879 0.0420 0.0865 0.0553 0.0616 0.0423 0.1729 0.0919 0.1232 0.2082 0.3154 0.4559 0.5086 0.4301 0.3805 0.4495 0.3974 0.6607 0.6706 0.4572 1.0997 1.0053 1.3418 0.9214 1.6495 1.1990 1.8789 1.0845 1.1714 1.6033 2.0134 2.3356 0.5067 0.5395 0.7041 0.6775 1.4935 0.9762 0.7328 0.7669 0.7477 4.4571 4.1152 4.4267 1.7628 1.6528 0.9131 0.9126 0.9195 1.4318 1.0299 1.0433 1.2773 1.0486 1.5128 1.1154 1.8747 2.1853 2.9393 2.4299 1.8821 1.3369 2.4989 6.0966 3.4461 2.2656 4.1747 1.5452 1.4265 1.9403 1.3389 1.3352 1.3327 1.3321 1.4010 1.3774 3.2308 3.3699 10.5324 8.7028 9.0424 9.4518 9.6387 34.1581 5.3434 5.3737 5.4472 6.0616 6.1155 6.2470 6.2086 6.3402 6.3526 6.2977 6.3967 6.3127 6.3212 6.4578 6.4888 6.4851 6.5910 0.2382 2.9180 1.7974 8.5547 2.5424 1.6468 6.7675 7.2204 3.9233 2.8777 3.8190 2.6034 2.9299 1.4917 1.9413 0.9370 0.2740 0.3907 0.5363 12.1039 2.6395 4.2434 4.0060 0.1711 7.4396 9.1630 2.4946 19.8461 10.0159 19.5333 2.9318 36.0090 6.8259 21.8930 1.5416 0.8948 11.8801 1.8381 2.0199 6.4170 2.1760 4.6368 0.9049 21.6728 89.3427 15.5620 11.4062 19.7007 0.2735 3.4293 0.6947 61.3291 76.6159 27.4711 26.2362 15.7137 2.9637 0.0984 0.2044 99.4339 12.9432 2.7236 52.7840 2.1892 32.7783 223.1102 44.5320 215.0885 102.4556 262.5143 221.0187 17.2623 20.3228 50.2117 101.8323 17.2574 13.6518 3.9039 11.6173 22.8850 12.2509 39.2412 13.4780 22.7670 111.3243 45.2662 24.3701 289.0446 72.7043 3.2516 76.3404 35.9810 175.7252 72.7386 98.2561 31.5493 111.0226 46.3011 33.3906 41.4053 17.0012 31.9189 27.5120 8.9701 20.4406 4.7884 7.2445 16.8294 9.9102 10.1690 5.9217 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 -0.01 -0.01 0.10 0.01 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.03 -0.07 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.02 -0.03 0.00 0.00 0.03 0.00 0.03 -0.02 0.02 0.01 -0.10 0.01 0.00 -0.04 0.02 0.01 -0.11 -0.02 0.06 0.19 0.01 -0.02 -0.16 -0.01 -0.01 0.04 -0.02 0.04 0.21 0.00 -0.04 -0.14 0.00 0.03 -0.04 -0.01 -0.01 0.18 0.00 -0.05 -0.01 0.00 -0.07 -0.09 0.00 0.00 0.09 0.02 0.03 -0.04 0.02 0.02 -0.14 0.02 0.01 -0.16 -0.03 0.11 0.34 0.02 -0.05 -0.30 -0.03 0.07 0.36 0.01 -0.07 -0.27 -0.02 -0.06 0.19 -0.02 -0.02 0.22 -0.01 0.05 0.19 0.01 -0.06 -0.04 0.00 -0.02 0.05 0.00 -0.11 0.00 0.01 0.04 -0.20 0.00 -0.21 -0.15 -0.01 -0.07 -0.02 0.00 0.00 -0.08 0.01 -0.02 -0.10 0.00 -0.01 -0.14 -0.01 0.00 0.22 0.01 0.00 0.10 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