Gaussian 09 GINC-KIMIK2069 CBGUSER 000130538 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1788999999998 0 1 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24509.inp" -scrdir="/scratch/" chk=000130538.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 22 8 9 10 19 20 21 34 8 10 11 9 10 12 15 16 13 23 14 24 17 19 18 20 17 25 18 26 27 28 21 22 29 30 31 32 33 1.3732 1.3733 1.2224 1.2477 1.2471 1.4156 0.9726 1.3945 1.4709 1.3972 1.3946 1.4709 1.3972 1.3965 1.3963 1.395 1.0869 1.3951 1.0853 1.395 1.4543 1.3951 1.4543 1.3953 1.0868 1.3953 1.0869 1.0854 1.0869 1.5344 1.5248 1.0936 1.0934 1.093 1.093 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 8 8 10 9 9 10 1 1 6 1 1 7 2 2 6 6 6 13 7 7 14 11 11 17 12 12 18 8 8 17 9 9 18 13 13 15 14 14 16 3 3 13 4 4 14 5 5 5 19 19 29 20 20 20 31 31 32 1 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 34 10 11 11 10 12 12 6 15 15 7 16 16 6 7 7 13 23 23 14 24 24 17 19 19 18 20 20 17 25 25 18 26 26 15 27 27 16 28 28 13 21 21 14 22 22 19 29 30 29 30 30 31 32 33 32 33 33 118.28 107.4027 118.6956 120.544 120.7604 118.698 120.539 120.763 123.8555 116.4889 119.6556 123.8494 116.4904 119.6602 121.6974 121.6812 116.6214 119.5344 119.9818 120.4838 119.5356 119.0041 121.4603 120.145 119.9766 119.8784 120.14 119.9671 119.8928 120.0091 120.4395 119.5514 120.0136 120.4581 119.5283 120.1119 122.4921 117.396 120.1116 121.3357 118.5527 121.0754 118.9736 119.9509 121.454 118.2721 120.2739 111.2615 108.0006 107.5701 110.1786 109.3337 110.459 110.2568 110.2618 109.0585 111.2887 107.9489 107.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 34 34 34 10 10 11 11 8 8 11 11 8 8 10 10 10 10 12 12 9 9 12 12 9 9 10 10 1 1 6 6 1 1 7 7 6 6 23 23 7 7 24 24 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 8 8 25 25 9 9 26 26 3 3 3 13 13 13 4 4 4 14 14 14 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 8 8 9 9 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 6 15 7 16 19 29 30 1 15 1 15 2 7 2 7 13 23 13 23 1 16 1 16 2 6 2 6 14 24 14 24 17 25 17 25 18 26 18 26 17 19 17 19 18 20 18 20 15 27 15 27 3 21 3 21 16 28 16 28 4 22 4 22 13 27 13 27 14 28 14 28 5 29 30 5 29 30 31 32 33 31 32 33 -0.0116 179.9803 0.0123 -179.9851 -64.7205 56.3187 175.5542 0.003 -179.9886 179.9914 -0.0003 -179.9843 0.005 0.0274 -179.9834 -0.0094 -179.9975 179.9787 -0.0094 -0.0043 179.9929 -179.9976 -0.0003 179.9849 -0.0044 -0.0219 179.9889 0.0003 -179.9999 -179.9928 0.007 -179.9824 -0.014 0.0098 179.9783 179.9929 0.0033 -0.0045 -179.9941 0.0096 179.9975 179.9976 -0.0145 0.0046 179.9992 -179.9953 -0.0006 -0.0001 -179.8974 -179.988 0.1147 0.0949 -179.9875 -179.9173 0.0003 -0.0094 179.9986 179.9959 0.004 179.9737 0.0025 -0.0317 179.9971 -0.0096 179.8928 -179.9784 -0.076 0.0094 -179.9984 179.9991 -0.0087 -1.4119 -121.1661 117.2605 178.6688 58.9146 -62.6589 -118.31 118.4076 0.0515 61.6622 -61.6203 -179.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 9996 LenP2D= 32403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.83D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00438 0.01055 0.01298 0.01367 0.01379 0.01768 0.01850 0.01909 0.01914 0.01987 0.02079 0.02112 0.02128 0.02130 0.02132 0.02140 0.02141 0.02143 0.02144 0.02144 0.02146 0.02153 0.02153 0.02851 0.03525 0.03950 0.06335 0.06672 0.07258 0.07449 0.10661 0.11518 0.13854 0.15951 0.16000 0.16000 0.16000 0.16002 0.16035 0.16069 0.16271 0.17215 0.18713 0.22219 0.22437 0.22556 0.23530 0.23595 0.23848 0.24618 0.24833 0.24999 0.25000 0.25000 0.25002 0.25018 0.25140 0.25375 0.26041 0.28863 0.29762 0.32869 0.33603 0.34289 0.34439 0.34483 0.34563 0.34882 0.35171 0.35179 0.35184 0.35206 0.35361 0.35418 0.36531 0.37755 0.39965 0.42095 0.42248 0.42380 0.44848 0.45250 0.45344 0.46221 0.46229 0.46308 0.46398 0.46604 0.47609 0.48505 0.49620 0.50927 0.77425 0.84330 0.90896 RFO step: Lambda=-1.12594917D-06. 1 2 3 0.00170960 0.00000336 0.00000000 0.00000190 0.00000031 0.00000031 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 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 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 2.64794 2.65633 2.39981 2.39798 2.39189 2.72599 1.89133 2.69053 2.81384 2.67172 2.68578 2.80885 2.67858 2.67011 2.67038 2.66958 2.07005 2.66342 2.06925 2.70093 2.81768 2.70227 2.84760 2.64866 2.06601 2.64634 2.06624 2.06873 2.06907 2.90329 2.87652 2.09902 2.09957 2.09009 2.09011 2.07889 2.07767 1.86132 2.10680 2.06233 2.11405 2.11146 2.06326 2.10847 2.13522 2.02278 2.12519 2.13179 2.02505 2.12635 2.14052 2.13922 2.00344 2.11465 2.07442 2.09412 2.11338 2.03806 2.13174 2.07998 2.07695 2.12625 2.07818 2.14217 2.06283 2.07628 2.07881 2.12809 2.07261 2.08116 2.12941 2.10794 2.10129 2.07395 2.11258 2.05504 2.11557 2.13202 2.05381 2.09735 2.09432 2.11377 2.07508 1.93998 1.91620 1.91707 1.90491 1.90374 1.88090 1.93890 1.93918 1.90480 1.87035 1.90501 1.90494 -0.00032 3.14120 0.00025 -3.14112 0.00273 2.11211 -2.10576 -0.00045 3.14122 3.14136 -0.00016 3.13953 0.00119 -0.00228 -3.14062 0.00020 -3.14136 -3.14118 0.00044 0.00059 -3.14124 -3.14110 0.00027 -3.13960 -0.00126 0.00208 3.14042 -0.00023 3.14148 3.14128 -0.00020 -3.14148 0.00009 0.00004 -3.14157 3.14120 -0.00036 -0.00017 3.14145 -0.00011 3.14121 3.14145 -0.00042 0.00010 -3.14138 3.14157 0.00009 -0.00001 -3.14153 -3.14133 0.00034 0.00134 -3.13873 -3.14053 0.00259 0.00000 -3.14155 3.14148 -0.00007 -3.13982 -0.00321 0.00189 3.13849 0.00005 3.14157 -3.14152 0.00000 0.00004 3.14159 -3.14159 -0.00004 -0.00141 -2.11742 2.11491 3.13872 1.02271 -1.02814 -2.10371 2.09900 -0.00240 1.04293 -1.03755 -3.13895 -0.00003 -0.00003 -0.00014 0.00012 -0.00009 0.00010 0.00017 -0.00005 0.00001 0.00000 -0.00010 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00016 -0.00004 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00004 0.00004 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00006 -0.00004 0.00005 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00004 0.00006 -0.00010 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00004 0.00004 0.00003 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-0.00008 0.00009 -0.00015 -0.00022 0.00005 -0.00002 0.00007 0.00001 -0.00011 -0.00018 0.00027 -0.00088 0.00046 -0.00069 0.00007 0.00003 0.00014 0.00010 -0.00318 0.00285 -0.00325 0.00278 -0.00002 0.00004 -0.00020 -0.00014 -0.00003 0.00001 0.00008 0.00012 0.00177 0.00194 0.00188 0.00287 0.00304 0.00298 0.00285 0.00252 0.00276 -0.00324 -0.00358 -0.00334 2.64796 2.65635 2.39975 2.39812 2.39179 2.72602 1.89156 2.69046 2.81381 2.67173 2.68560 2.80881 2.67864 2.67010 2.67043 2.66951 2.06998 2.66334 2.06918 2.70086 2.81733 2.70225 2.84756 2.64870 2.06601 2.64632 2.06624 2.06864 2.06902 2.90341 2.87658 2.09928 2.09927 2.09007 2.09007 2.07888 2.07759 1.86073 2.10669 2.06242 2.11407 2.11135 2.06334 2.10850 2.13528 2.02273 2.12518 2.13189 2.02500 2.12630 2.14043 2.13918 2.00358 2.11449 2.07449 2.09421 2.11329 2.03807 2.13182 2.08015 2.07709 2.12594 2.07829 2.14207 2.06282 2.07627 2.07887 2.12804 2.07267 2.08117 2.12935 2.10786 2.10144 2.07389 2.11248 2.05521 2.11549 2.13203 2.05351 2.09765 2.09438 2.11372 2.07509 1.94005 1.91645 1.91666 1.90412 1.90461 1.88091 1.93904 1.93906 1.90483 1.87060 1.90484 1.90479 0.00000 -3.14134 -0.00011 3.14142 0.00260 2.11120 -2.10676 0.00029 -3.14156 -3.14139 -0.00006 -3.14132 -0.00046 0.00037 3.14123 0.00014 -3.14136 -3.14155 0.00014 -0.00009 3.14157 -3.14155 0.00011 3.14122 0.00037 -0.00051 -3.14137 -0.00004 3.14148 -3.14149 0.00002 3.14133 -0.00012 -0.00002 -3.14147 3.14156 -0.00011 -0.00010 3.14142 -0.00014 3.14136 3.14136 -0.00033 -0.00005 3.14158 -3.14156 0.00008 0.00005 -3.14152 -3.14144 0.00017 0.00162 -3.13960 -3.14007 0.00189 0.00007 -3.14152 -3.14156 0.00003 3.14019 -0.00036 -0.00136 3.14127 0.00003 -3.14158 3.14147 -0.00014 0.00000 -3.14159 -3.14151 0.00008 0.00036 -2.11549 2.11678 -3.14159 1.02575 -1.02517 -2.10085 2.10152 0.00036 1.03969 -1.04113 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000045 0.009126 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322871e-06 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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 22 8 9 10 19 20 21 34 8 10 11 9 10 12 15 16 13 23 14 24 17 19 18 20 17 25 18 26 27 28 21 22 29 30 31 32 33 1.4012 1.4057 1.2699 1.269 1.2657 1.4425 1.0009 1.4238 1.489 1.4138 1.4213 1.4864 1.4174 1.413 1.4131 1.4127 1.0954 1.4094 1.095 1.4293 1.4911 1.43 1.5069 1.4016 1.0933 1.4004 1.0934 1.0947 1.0949 1.5364 1.5222 1.1108 1.111 1.106 1.106 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 21 8 8 10 9 9 10 1 1 6 1 1 7 2 2 6 6 6 13 7 7 14 11 11 17 12 12 18 8 8 17 9 9 18 13 13 15 14 14 16 3 3 13 4 4 14 5 5 5 19 19 29 20 20 20 31 31 32 1 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 34 10 11 11 10 12 12 6 15 15 7 16 16 6 7 7 13 23 23 14 24 24 17 19 19 18 20 20 17 25 25 18 26 26 15 27 27 16 28 28 13 21 21 14 22 22 19 29 30 29 30 30 31 32 33 32 33 33 119.0415 106.6458 120.7108 118.163 121.1262 120.9776 118.2161 120.8063 122.3391 115.8967 121.7642 122.1423 116.0268 121.8309 122.6426 122.5685 114.7886 121.1604 118.8554 119.9842 121.088 116.772 122.14 119.1741 119.0005 121.8254 119.0712 122.7372 118.1917 118.9622 119.1073 121.9306 118.7519 119.2419 122.0062 120.7761 120.395 118.8289 121.042 117.745 121.213 122.156 117.6747 120.1693 119.9956 121.1103 118.8935 111.1525 109.7902 109.8401 109.1433 109.0763 107.7676 111.0906 111.1067 109.137 107.1633 109.1491 109.1449 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 8 8 34 34 34 10 10 11 11 8 8 11 11 8 8 10 10 10 10 12 12 9 9 12 12 9 9 10 10 1 1 6 6 1 1 7 7 6 6 23 23 7 7 24 24 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 8 8 25 25 9 9 26 26 3 3 3 13 13 13 4 4 4 14 14 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 8 8 9 9 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 6 15 7 16 19 29 30 1 15 1 15 2 7 2 7 13 23 13 23 1 16 1 16 2 6 2 6 14 24 14 24 17 25 17 25 18 26 18 26 17 19 17 19 18 20 18 20 15 27 15 27 3 21 3 21 16 28 16 28 4 22 4 22 13 27 13 27 14 28 14 28 5 29 30 5 29 30 31 32 33 31 32 -0.0184 -180.0224 0.0145 180.0269 0.1563 121.0148 -120.6514 -0.0256 -180.0214 -180.0135 -0.0093 -180.118 0.0684 -0.1304 180.0559 0.0113 -179.9867 -179.9765 0.0254 0.0335 180.0203 -179.9715 0.0153 180.1139 -0.0723 0.1191 -180.067 -0.013 179.9934 -180.0181 -0.0117 180.0063 0.005 0.0023 -179.999 179.9777 -0.0205 -0.0099 179.9919 -0.0064 179.978 179.9916 -0.024 0.0056 180.0121 -180.0012 0.0054 -0.0009 -179.9965 -179.9848 0.0196 0.077 -179.8357 -179.9391 0.1482 0.0001 -179.9978 -180.0062 -0.0041 180.1016 -0.1841 0.1081 179.8224 0.0029 -180.0015 180.0042 -0.0002 0.002 -180.0002 -179.9999 -0.002 -0.0811 -121.3194 121.1752 -180.1645 58.5971 -58.9083 -120.5335 120.2637 -0.1374 59.7555 -59.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 284.1788999999998 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.092079 0.000000 6.370010 5.046442 0.000000 6.343007 6.373931 11.223624 0.000000 7.849411 7.532910 2.661982 13.427300 0.000000 2.442133 2.355235 4.194469 7.272468 6.164188 0.000000 2.442170 2.355045 6.545040 4.769613 8.660423 2.503211 0.000000 1.373172 3.586965 5.009158 7.314203 6.507860 1.394548 2.801109 0.000000 1.373263 3.586896 6.990535 5.011124 8.786675 2.801171 1.394579 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54.4225 48.5656 -0.3359 -45.5333 45.1346 80.7232 12.5968 -5.4832 1.7232 -15.6219 -14125.1998 -1449.1054 -139.0556 483.8222 582.6198 0.0275 -1.4537 -1.2441 -0.4854 -1948.3534 -1768.2515 -271.7440 -110.1351 12.9873 -26.9001 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 0 284.1788999999998 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205277 0.000000 6.471342 5.112464 0.000000 6.407781 6.524296 11.405389 0.000000 7.982682 7.615039 2.655525 13.620823 0.000000 2.474863 2.422774 4.269524 7.370391 6.260163 0.000000 2.474193 2.419555 6.619386 4.865512 8.756807 2.506477 0.000000 1.401231 3.698167 5.085166 7.420215 6.607369 1.423765 2.842110 0.000000 1.405667 3.695569 7.109886 5.048382 8.935530 2.845335 1.421255 2.419022 0.000000 2.935356 1.269923 5.211039 6.196255 7.482032 1.489022 1.486382 2.531740 2.530602 0.000000 3.738396 2.908269 2.855876 8.675531 4.958417 1.413815 3.825574 2.434363 4.257231 2.528343 0.000000 3.743163 2.899657 7.720780 3.691503 10.000195 3.827208 1.417442 4.257797 2.435991 2.525169 5.041845 0.000000 4.216900 4.319858 2.418168 9.826003 3.849042 2.462001 4.966654 2.817159 5.089165 3.829115 1.412679 6.279793 0.000000 4.221913 4.308080 9.032133 2.404128 11.217613 4.966434 2.461448 5.088206 2.817535 3.823073 6.277040 1.409422 7.423364 0.000000 2.385232 4.897861 4.878187 8.727834 5.843583 2.478226 4.253226 1.412960 3.680200 3.838144 2.835236 5.667124 2.461184 6.441923 0.000000 2.390804 4.893851 8.516173 4.220350 10.274353 4.256636 2.476956 3.680543 1.413102 3.836619 5.666687 2.837121 6.442740 2.463975 4.774027 0.000000 3.673438 5.135456 3.710160 9.834392 4.442986 2.841213 5.124272 2.424651 4.841799 4.330155 2.450910 6.528544 1.429272 7.479317 1.401610 6.052225 0.000000 3.676039 5.124044 9.369490 2.820002 11.325210 5.122590 2.836372 4.838370 2.421092 4.322725 6.523619 2.447428 7.476495 1.429980 6.049081 1.400383 7.257524 0.000000 5.707951 5.243069 1.268958 11.164579 2.457796 3.813171 6.302199 4.307994 6.546804 5.029057 2.502264 7.543831 1.491055 8.762035 3.835016 7.916295 2.552192 8.909484 0.000000 5.726640 5.308988 10.269159 1.265731 12.558293 6.352537 3.859609 6.577136 4.323430 5.085047 7.599999 2.560127 8.813901 1.506884 7.942063 3.820085 8.949878 2.520220 10.101144 0.000000 6.616902 6.739837 2.404498 12.448305 1.442532 5.085886 7.590754 5.265928 7.640813 6.418075 3.906925 8.896698 2.624146 10.046498 4.420441 8.946152 3.019011 10.051827 1.536357 11.436466 0.000000 6.650370 5.181353 10.290314 2.431075 12.738034 6.750787 4.425426 7.265605 5.263374 5.326899 7.832254 3.008180 9.155807 2.608520 8.673641 5.071764 9.516286 3.903619 10.310022 1.522190 11.737240 0.000000 4.632797 2.596441 2.537710 8.896457 5.023835 2.166485 4.192203 3.426359 4.916187 2.730437 1.095424 5.205443 2.177695 6.545597 3.930654 6.322812 3.447414 7.008411 2.706439 7.742618 4.236731 7.760102 0.000000 4.614291 2.545373 7.630409 4.080737 10.061749 4.155183 2.146258 4.884962 3.412168 2.688589 5.164962 1.094998 6.508942 2.197167 6.290757 3.931414 6.976848 3.458054 7.635092 2.827410 9.071869 2.676337 5.094811 0.000000 2.574937 5.839191 5.855473 8.958113 6.515833 3.456819 4.844181 2.166709 3.978744 4.697933 3.928157 6.217338 3.463839 6.796178 1.093287 4.814054 2.186480 6.179260 4.735275 8.301436 5.073309 9.184840 5.023516 6.964104 0.000000 2.582582 5.837366 9.018050 4.893134 10.553952 4.850024 3.456191 3.981754 2.168398 4.698405 6.218992 3.930217 6.798778 3.466477 4.816872 1.093407 6.184329 2.186253 8.289717 4.705715 9.172165 6.049975 6.994362 5.024141 4.606860 0.000000 4.538656 6.212825 4.051833 10.829793 4.077207 3.935913 6.183810 3.413310 5.798350 5.424814 3.446880 7.594876 2.196485 8.499991 2.154686 6.928468 1.094725 8.191163 2.788168 9.983482 2.648356 10.591012 4.359046 8.066999 2.507905 6.938731 0.000000 4.567385 6.192416 10.450058 2.448681 12.360881 6.192748 3.930771 5.815999 3.426548 5.417150 7.599489 3.425206 8.512906 2.168280 6.952108 2.179232 8.214330 1.094905 9.960539 2.675792 11.064869 4.190718 8.101814 4.350697 6.966472 2.547320 9.106030 0.000000 6.545286 7.070294 3.128886 12.523856 2.097542 5.258605 7.715761 5.258971 7.644217 6.639989 4.219886 9.053146 2.894032 10.139730 4.287677 8.895247 2.956437 10.052279 2.171039 11.557481 1.110755 11.939259 4.682234 9.302715 4.812519 9.043724 2.407949 11.034026 0.000000 6.548215 7.072481 3.127537 12.526497 2.098386 5.261232 7.718717 5.261685 7.647238 6.642944 4.221822 9.055999 2.895258 10.142644 4.289925 8.898267 2.957911 10.055265 2.170385 11.560363 1.111042 11.941391 4.683807 9.305438 4.814644 9.046729 2.408251 11.037016 1.794820 0.000000 6.631218 4.788710 9.856639 3.162584 12.337203 6.498169 4.324630 7.122357 5.293280 5.055959 7.497048 2.977096 8.842057 2.906441 8.526229 5.279939 9.286487 4.247894 9.936867 2.179912 11.384570 1.106029 7.353858 2.454920 9.102773 6.295043 10.367467 4.667293 11.547316 11.686806 0.000000 6.627676 4.787324 9.854179 3.161336 12.335363 6.495454 4.322269 7.118964 5.290100 5.054237 7.494457 2.975462 8.839000 2.904523 8.522489 5.276605 9.282908 4.245062 9.934079 2.180123 11.382014 1.106039 7.351837 2.454916 9.098745 6.291458 10.363680 4.664639 11.682046 11.546487 1.780060 0.000000 7.670846 6.248013 11.360441 2.537210 13.825820 7.850074 5.505620 8.340234 6.271755 6.426553 8.928957 4.088954 10.255583 3.518524 9.744284 5.941395 10.608965 4.669989 11.402634 2.150631 12.834799 1.100099 8.836046 3.767596 10.223700 6.854096 11.680866 4.739692 13.036475 13.038362 1.797712 1.797673 0.000000 8.038531 7.142438 2.034637 13.359564 1.000851 6.081543 8.526018 6.639439 8.862402 7.168217 4.702306 9.691602 3.822327 10.969128 6.072367 10.241130 4.705827 11.201630 2.332289 12.248979 1.977307 12.315359 4.555450 9.649380 6.867310 10.620827 4.562268 12.263588 2.734403 2.733150 11.880994 11.879016 13.389178 0.000000 0.9055442 0.1105365 0.0986354 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= 228 230 231 231 231 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 9931 LenP2D= 32058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1029.41376069328 -1028.69315345117 0.720607242108 -1029.30344437566 -0.610290924488 -1027.70169242062 1.601751955040 -1029.79571041682 -2.094017996199 -1029.80295365089 -0.007243234066 -1029.82516020523 -0.022206554345 -1029.82646355912 -0.001303353891 -1029.82671733089 -0.000253771771 -1029.82676240648 -0.000045075582 -1029.82677877043 -0.000016363952 -1029.82678282680 -0.000004056373 -1029.82679279442 -0.000009967618 -1029.82680188038 -0.000009085958 -1029.82679978762 0.000002092761 -1029.82680226103 -0.000002473413 -1029.82680233515 -0.000000074124 -1029.82680233682 -0.000000001662 -1029.82680233687 -0.000000000058 -1029.82680233692 -0.000000000046 -1029.82680234 20 1.026534273539e+03 -5.660130786710e+03 1.976280558704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91010073e-01 1.85547906e+00 5.85768731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 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 0.000852786 0.013125472 0.000042368 0.000334136 -0.071735366 0.000033016 0.002980102 -0.024567028 0.003168937 -0.024247095 0.020964330 0.000016681 0.020907004 -0.001240255 -0.013428200 -0.012464485 -0.010290281 -0.000085070 0.016171793 -0.008835881 -0.000018038 0.020100725 0.010412238 0.000063651 -0.020436550 0.007590958 0.000001766 -0.001172143 0.038649379 0.000007656 -0.001848966 -0.001678359 0.000092419 0.000958144 0.001405157 0.000009208 0.002284785 -0.002623057 -0.000659482 0.005572207 -0.013888708 -0.000033683 0.007556330 0.014524633 -0.000216825 -0.009557857 0.013050656 0.000006313 -0.010242605 0.020874339 0.000302346 0.006725348 0.023204939 0.000025712 0.012453142 -0.000262124 -0.001796680 -0.014139099 -0.026480462 0.000039856 -0.007041538 -0.000483362 0.001322096 -0.003048099 0.005461047 -0.000049670 -0.000268795 -0.004964883 -0.000073364 0.002933362 -0.004990981 -0.000013373 -0.003553611 0.004754792 -0.000013931 0.003182550 0.004803866 -0.000005459 0.005859132 0.001111439 0.000006994 -0.006755228 -0.001886195 -0.000004422 -0.007375477 0.014244873 0.006131214 0.001279123 0.005329670 -0.004502685 0.006602090 -0.006107374 0.003365413 0.006598182 -0.006100850 -0.003352668 -0.004206409 0.001162220 0.000007684 0.003007019 -0.014534842 0.009610220 0.071735366 0.012043336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.85467101190 -1029.85469884552 -0.000027833625 -1029.85469648671 0.000002358807 -1029.85469942693 -0.000002940219 -1029.85469943584 -0.000000008903 -1029.85469947105 -0.000000035217 -1029.85469947214 -0.000000001088 -1029.85469947225 -0.000000000110 -1029.85469947227 -0.000000000017 -1029.85469947231 -0.000000000038 -1029.85469947 10 1.025061690300e+03 -5.608410711426e+03 1.951168049496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.867174 -18.787598 -18.770225 -18.769027 -18.761544 -10.022810 -10.019018 -10.016156 -10.014297 -10.007319 -9.968061 -9.960509 -9.959673 -9.956942 -9.956614 -9.953443 -9.949957 -9.948836 -9.947835 -9.947334 -9.946757 -9.910748 -1.052942 -0.986730 -0.965593 -0.963897 -0.930661 -0.834210 -0.822136 -0.756139 -0.751169 -0.726014 -0.722570 -0.686749 -0.674753 -0.638362 -0.629026 -0.586689 -0.582974 -0.562179 -0.546075 -0.532397 -0.499067 -0.491013 -0.466500 -0.456902 -0.450328 -0.447424 -0.439596 -0.438255 -0.427535 -0.425561 -0.419222 -0.411431 -0.404924 -0.390451 -0.384502 -0.383792 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1.17462 0.81372 0.79073 0.36817 0.94150 0.85959 0.66139 0.10244 0.06890 0.18100 1.17466 0.81381 0.79328 0.35429 0.87538 0.91613 0.65705 0.06968 0.06590 0.17451 1.17432 0.81417 0.73992 0.62979 0.78244 0.87867 0.95954 0.08868 0.09386 0.20192 1.17418 0.81427 0.72596 0.72114 0.95296 0.86606 0.92307 0.25907 0.14858 0.20160 0.50231 0.17577 0.50906 0.19675 0.50935 0.21842 0.50949 0.21945 0.51507 0.23017 0.50704 0.20031 0.50780 0.26504 0.50772 0.26547 0.50383 0.25014 0.50379 0.25000 0.50537 0.22907 0.46786 0.16218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 -0.250963 -0.219630 -0.240883 -0.217190 -0.444919 0.187700 0.188806 0.186993 0.186555 0.056291 -0.477768 -0.474025 0.323929 0.320213 -0.358765 -0.356114 -0.339307 -0.352512 0.037933 0.105299 -0.363309 -0.786889 0.321929 0.294193 0.272228 0.271063 0.254759 0.292646 0.227160 0.226811 0.246035 0.246211 0.265564 0.369956 0.00000 -4.09368271e-01 1.61256448e+00 -3.79856491e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0405 4.0987 -0.0965 4.2298 -170.3697 -121.0499 -126.8772 19.4061 -0.9589 0.1997 -30.9374 18.3824 12.5551 19.4061 -0.9589 0.1997 -91.6316 41.3068 -8.7675 -31.2946 13.7746 -5.7045 -2.1293 -4.9533 -4.2091 1.2091 -15589.9668 -1484.2363 -143.5164 397.4356 -125.2074 -38.3071 12.6492 -63.4044 12.7849 -1874.7908 -1934.3811 -285.2561 4.3626 -18.8358 -21.2595 0 -1029.8546995 3.557E-9 1.1E-4 -23.0012303,13.6668357,9.3343946,14.4279528,-0.7129511,0.1484722 C01 [X(C17H12O5)] -0.4093683 1.6125645 -0.0379856 @ -0.000011385 -0.000004973 0.000018897 0.000000093 0.000144352 0.000151559 0.000028521 -0.000114885 -0.000048042 0.000052699 -0.000066060 0.000218355 0.000116247 0.000115362 -0.000032114 0.000089691 0.000062955 0.000142630 -0.000085796 0.000107462 0.000106832 -0.000059054 -0.000040342 -0.000011569 0.000121679 -0.000096889 -0.000003042 -0.000000614 -0.000095953 -0.000416649 0.000020190 -0.000070879 -0.000004880 -0.000036833 -0.000085232 0.000037704 -0.000009526 -0.000109053 -0.000043475 0.000025554 0.000047734 0.000172190 -0.000061895 0.000007631 -0.000014841 0.000001045 -0.000015049 -0.000018920 0.000167185 -0.000041675 -0.000002448 -0.000088020 -0.000043698 0.000020672 -0.000245170 0.000270127 0.000178100 0.000021394 0.000115018 -0.000632101 0.000038239 0.000052623 -0.000135887 0.000081868 -0.000059882 0.000209903 -0.000002894 0.000033299 0.000001330 -0.000004851 0.000032553 0.000007737 0.000020254 -0.000002063 0.000002141 -0.000017728 0.000001585 -0.000003133 -0.000055736 -0.000002760 -0.000002320 0.000043225 0.000024668 -0.000003060 -0.000044393 0.000012534 0.000033875 0.000021434 -0.000033658 0.000053719 -0.000046946 -0.000020810 0.000009091 -0.000050478 0.000057510 -0.000008504 -0.000002018 -0.000012944 0.000010828 -0.000025982 -0.000168606 0.000005422 284.1788999999998 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000130538 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25263.inp" -scrdir="/scratch/" chk=000130538-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000627 0.000109 0.007580 0.002066 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.271836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.3263104493 244 576 244 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205276 0.000000 6.471342 5.112464 0.000000 6.407780 6.524296 11.405389 0.000000 7.982682 7.615038 2.655525 13.620822 0.000000 2.474863 2.422774 4.269524 7.370391 6.260163 0.000000 2.474193 2.419555 6.619387 4.865511 8.756807 2.506478 0.000000 1.401230 3.698166 5.085167 7.420214 6.607369 1.423766 2.842110 0.000000 1.405667 3.695569 7.109886 5.048381 8.935530 2.845335 1.421255 2.419022 0.000000 2.935355 1.269923 5.211039 6.196254 7.482032 1.489022 1.486382 2.531740 2.530602 0.000000 3.738397 2.908268 2.855875 8.675531 4.958417 1.413816 3.825574 2.434364 4.257231 2.528344 0.000000 3.743163 2.899656 7.720779 3.691503 10.000195 3.827207 1.417441 4.257797 2.435991 2.525168 5.041845 0.000000 4.216900 4.319857 2.418168 9.826002 3.849042 2.462001 4.966654 2.817159 5.089165 3.829115 1.412679 6.279792 0.000000 4.221914 4.308081 9.032133 2.404127 11.217613 4.966434 2.461449 5.088206 2.817535 3.823074 6.277041 1.409422 7.423364 0.000000 2.385233 4.897861 4.878187 8.727834 5.843583 2.478226 4.253227 1.412960 3.680201 3.838144 2.835237 5.667124 2.461184 6.441924 0.000000 2.390804 4.893851 8.516173 4.220350 10.274353 4.256636 2.476956 3.680543 1.413102 3.836619 5.666687 2.837121 6.442740 2.463975 4.774028 0.000000 3.673439 5.135455 3.710159 9.834392 4.442985 2.841213 5.124272 2.424651 4.841799 4.330155 2.450910 6.528544 1.429271 7.479317 1.401611 6.052226 0.000000 3.676039 5.124043 9.369489 2.820002 11.325210 5.122589 2.836371 4.838369 2.421091 4.322724 6.523618 2.447427 7.476494 1.429979 6.049081 1.400382 7.257524 0.000000 5.707951 5.243069 1.268958 11.164578 2.457796 3.813171 6.302199 4.307994 6.546804 5.029056 2.502264 7.543830 1.491055 8.762035 3.835016 7.916295 2.552191 8.909483 0.000000 5.726640 5.308988 10.269159 1.265731 12.558292 6.352537 3.859609 6.577136 4.323430 5.085047 7.599999 2.560128 8.813901 1.506884 7.942063 3.820085 8.949878 2.520220 10.101144 0.000000 6.616903 6.739836 2.404498 12.448305 1.442531 5.085886 7.590754 5.265929 7.640813 6.418075 3.906925 8.896697 2.624146 10.046499 4.420441 8.946153 3.019011 10.051826 1.536357 11.436467 0.000000 6.650370 5.181353 10.290314 2.431075 12.738034 6.750786 4.425425 7.265605 5.263374 5.326899 7.832254 3.008180 9.155807 2.608520 8.673641 5.071764 9.516287 3.903619 10.310021 1.522190 11.737241 0.000000 4.632797 2.596441 2.537709 8.896457 5.023835 2.166486 4.192203 3.426359 4.916187 2.730437 1.095423 5.205442 2.177695 6.545598 3.930654 6.322812 3.447413 7.008410 2.706439 7.742618 4.236730 7.760102 0.000000 4.614291 2.545374 7.630409 4.080736 10.061749 4.155182 2.146257 4.884962 3.412168 2.688589 5.164962 1.094998 6.508942 2.197167 6.290758 3.931414 6.976848 3.458053 7.635091 2.827409 9.071869 2.676337 5.094811 0.000000 2.574938 5.839190 5.855473 8.958113 6.515832 3.456819 4.844181 2.166709 3.978745 4.697933 3.928157 6.217338 3.463839 6.796179 1.093286 4.814054 2.186480 6.179260 4.735274 8.301437 5.073309 9.184840 5.023515 6.964105 0.000000 2.582582 5.837366 9.018050 4.893134 10.553952 4.850024 3.456191 3.981754 2.168398 4.698405 6.218993 3.930217 6.798778 3.466477 4.816872 1.093407 6.184330 2.186253 8.289717 4.705715 9.172166 6.049975 6.994362 5.024141 4.606861 0.000000 4.538656 6.212824 4.051833 10.829792 4.077207 3.935913 6.183810 3.413311 5.798350 5.424814 3.446880 7.594876 2.196485 8.499991 2.154686 6.928468 1.094725 8.191162 2.788168 9.983482 2.648356 10.591012 4.359046 8.066999 2.507904 6.938731 0.000000 4.567385 6.192416 10.450058 2.448681 12.360881 6.192747 3.930770 5.815999 3.426549 5.417150 7.599490 3.425206 8.512906 2.168280 6.952109 2.179232 8.214331 1.094906 9.960539 2.675792 11.064869 4.190717 8.101815 4.350697 6.966473 2.547320 9.106030 0.000000 6.545286 7.070293 3.128886 12.523855 2.097541 5.258605 7.715761 5.258971 7.644217 6.639989 4.219885 9.053145 2.894032 10.139731 4.287677 8.895247 2.956436 10.052279 2.171039 11.557480 1.110756 11.939258 4.682234 9.302714 4.812519 9.043724 2.407949 11.034026 0.000000 6.548214 7.072480 3.127537 12.526496 2.098386 5.261232 7.718717 5.261686 7.647238 6.642944 4.221822 9.055999 2.895257 10.142644 4.289924 8.898267 2.957911 10.055264 2.170384 11.560363 1.111042 11.941391 4.683806 9.305438 4.814644 9.046729 2.408251 11.037016 1.794820 0.000000 6.631218 4.788711 9.856639 3.162584 12.337203 6.498169 4.324630 7.122357 5.293280 5.055959 7.497049 2.977097 8.842057 2.906441 8.526230 5.279940 9.286487 4.247893 9.936867 2.179912 11.384570 1.106030 7.353858 2.454920 9.102774 6.295043 10.367467 4.667293 11.547316 11.686806 0.000000 6.627676 4.787325 9.854178 3.161335 12.335363 6.495453 4.322269 7.118964 5.290099 5.054237 7.494456 2.975462 8.839000 2.904522 8.522489 5.276605 9.282908 4.245062 9.934078 2.180123 11.382013 1.106039 7.351837 2.454915 9.098745 6.291458 10.363679 4.664639 11.682046 11.546487 1.780060 0.000000 7.670846 6.248013 11.360441 2.537209 13.825820 7.850073 5.505619 8.340234 6.271754 6.426553 8.928957 4.088954 10.255582 3.518523 9.744284 5.941394 10.608965 4.669988 11.402633 2.150630 12.834798 1.100099 8.836046 3.767595 10.223699 6.854095 11.680865 4.739691 13.036474 13.038361 1.797712 1.797673 0.000000 8.038531 7.142438 2.034637 13.359564 1.000851 6.081543 8.526019 6.639439 8.862402 7.168218 4.702305 9.691602 3.822327 10.969128 6.072367 10.241130 4.705826 11.201630 2.332289 12.248979 1.977306 12.315359 4.555449 9.649380 6.867309 10.620827 4.562268 12.263588 2.734403 2.733149 11.880994 11.879015 13.389178 0.000000 C17H12O5 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 0 284.1788999999998 AuxInfo=1/0/N:22,18,17,16,15,12,11,21,20,14,13,7,6,19,9,8,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:34OO1O1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s2s6s7;s6;s7;s11;s12;s8;s9;s13s15;s14s16;s3s13;s4s14;s5s19;s20;s11;s12;s15;s16;s17;s18;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9055442 0.1105365 0.0986354 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= 12246 NPrTT= 64044 LenC2= 9931 LenP2D= 32058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1029.45565780938 -1028.64402986173 0.811627947648 -1029.25481511664 -0.610785254908 -1027.62121382985 1.633601286789 -1029.82389186516 -2.202678035305 -1029.83024617929 -0.006354314128 -1029.85287319236 -0.022627013075 -1029.85432124269 -0.001448050323 -1029.85452974404 -0.000208501356 -1029.85458047153 -0.000050727492 -1029.85460477423 -0.000024302699 -1029.85461114892 -0.000006374683 -1029.85469411086 -0.000082961948 -1029.85469983932 -0.000005728454 -1029.85469795909 0.000001880223 -1029.85470029553 -0.000002336435 -1029.85470042281 -0.000000127278 -1029.85470042715 -0.000000004340 -1029.85470042733 -0.000000000180 -1029.85470042735 -0.000000000024 -1029.85470042735 0.000000000004 -1029.85470043 21 1.025061686117e+03 -5.608410749245e+03 1.951168052252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.01D+03 1.92D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.20D+02 2.92D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.75D+00 1.24D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D-03 4.21D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.80D-07 5.90D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.33D-11 5.96D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.11D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.294 3.303 207.162 -0.018 0.016 83.898 664.046 39.236 524.973 -0.031 0.053 130.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3353.500S 2017-07-17T10:00:52.000+02:00 -18.86717 -18.78760 -18.77023 -18.76903 -18.76154 -10.02281 -10.01902 -10.01616 -10.01430 -10.00732 -9.96806 -9.96051 -9.95967 -9.95694 -9.95661 -9.95344 -9.94996 -9.94884 -9.94784 -9.94733 -9.94676 -9.91075 -1.05294 -0.98673 -0.96559 -0.96390 -0.93066 -0.83421 -0.82214 -0.75614 -0.75117 -0.72601 -0.72257 -0.68675 -0.67475 -0.63836 -0.62903 -0.58669 -0.58298 -0.56218 -0.54608 -0.53240 -0.49907 -0.49101 -0.46650 -0.45690 -0.45033 -0.44743 -0.43960 -0.43826 -0.42754 -0.42556 -0.41922 -0.41143 -0.40492 -0.39045 -0.38450 -0.38379 -0.38035 -0.37663 -0.37472 -0.36657 -0.35512 -0.35038 -0.34373 -0.33734 -0.32684 -0.31850 -0.29189 -0.27498 -0.27288 -0.26576 -0.24197 -0.24092 -0.22864 -0.22448 -0.21753 -0.12974 -0.12698 -0.11003 -0.07615 -0.04728 -0.03850 0.00805 0.02212 0.04988 0.06423 0.07176 0.08032 0.08484 0.09239 0.10425 0.11470 0.11728 0.12329 0.12551 0.13106 0.13407 0.14962 0.15461 0.15596 0.16044 0.16169 0.17073 0.17478 0.17795 0.19547 0.20432 0.21154 0.21490 0.21587 0.22093 0.23711 0.23748 0.24730 0.25009 0.25100 0.26095 0.26577 0.27378 0.27499 0.27760 0.28604 0.28663 0.29247 0.30100 0.30495 0.30784 0.31295 0.31669 0.32514 0.32809 0.33195 0.34474 0.35046 0.35330 0.36272 0.36306 0.36599 0.38507 0.38791 0.39081 0.39580 0.40428 0.40750 0.41493 0.41918 0.43117 0.44204 0.45411 0.45959 0.46262 0.46755 0.47207 0.48904 0.49242 0.51427 0.51703 0.53625 0.56129 0.56831 0.57665 0.58670 0.59183 0.60051 0.61046 0.62475 0.64500 0.65030 0.66971 0.68952 0.68974 0.71188 0.72732 0.73353 0.74143 0.75118 0.78163 0.79990 0.80814 0.81135 0.82493 0.83223 0.84333 0.86291 0.88094 0.89549 0.90297 0.91978 0.92518 0.93447 0.93840 0.95018 0.97136 0.98800 0.99825 1.02297 1.04844 1.04987 1.05480 1.05689 1.07173 1.07661 1.09196 1.10475 1.12083 1.13674 1.16033 1.17178 1.18463 1.23643 1.27049 1.30509 1.33745 1.36712 1.42660 1.45047 1.62019 1.64369 1.66574 1.67173 1.73938 22.22767 22.40034 22.44961 22.47982 22.50853 22.54055 22.54804 22.55891 22.59128 22.60414 22.61106 22.66008 22.68393 22.69841 22.70577 22.75344 22.76697 41.49659 41.50020 41.51115 41.52400 41.53789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 -0.250954 -0.219630 -0.240885 -0.217186 -0.444924 0.187690 0.188845 0.186960 0.186539 0.056297 -0.477763 -0.474022 0.323957 0.320173 -0.358766 -0.356107 -0.339305 -0.352519 0.037924 0.105298 -0.363283 -0.786878 0.321934 0.294194 0.272228 0.271065 0.254758 0.292649 0.227147 0.226802 0.246035 0.246212 0.265562 0.369954 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 O O C C C C C C C C C C C C C C C C C -0.250954 -0.219630 -0.240885 -0.217186 -0.074970 0.187690 0.188845 0.186960 0.186539 0.056297 -0.155829 -0.179828 0.323957 0.320173 -0.086537 -0.085043 -0.084547 -0.059870 0.037924 0.105298 0.090666 -0.029070 0.00000 3.91341094e-01 1.61747553e+00 2.09691930e-03 3.90294103e+02 3.30261429e+00 2.07162342e+02 -1.83944919e-02 1.60679569e-02 8.38982464e+01 -7.6351 -0.0005 -0.0004 0.0006 3.1327 3.8431 28.0262 46.3721 53.6607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0136 46.3636 53.6581 69.1864 79.0696 110.5465 137.7054 145.4853 153.5008 158.0514 163.1802 215.3631 228.8057 287.8898 292.6151 320.7971 323.1333 334.6952 410.1120 418.2698 430.3360 458.0276 465.3811 469.4944 501.7209 502.3285 513.8011 521.4530 582.1755 586.5564 618.4509 625.4547 653.7928 687.8957 706.1321 731.8809 738.3999 767.7355 804.2637 834.7744 852.8083 857.8278 861.5338 945.9496 952.5418 954.5088 962.5932 984.4827 1004.5728 1006.2603 1008.3644 1030.0461 1056.2036 1065.5364 1105.6657 1126.0387 1152.5514 1187.0239 1198.5078 1206.1542 1219.3207 1230.5281 1252.4735 1260.6610 1285.6607 1298.5659 1373.7994 1376.7937 1399.8587 1403.7279 1415.4625 1436.5712 1447.4406 1451.7993 1461.4715 1465.8897 1478.7202 1556.0080 1564.0059 1571.5956 1593.7820 1607.3727 1612.7900 1633.9168 2948.6693 2986.2975 2987.0306 3069.6439 3128.9659 3152.1600 3156.8059 3156.9001 3158.4052 3176.6461 3177.6438 3406.0738 8.9005 6.3563 4.5310 6.2084 7.1355 3.3946 5.6738 3.4710 5.3861 1.3855 2.8890 8.0043 5.3468 8.0844 5.1400 6.7929 6.0562 7.3416 3.4945 4.4001 1.3231 3.3361 6.2350 6.7405 2.9178 7.3778 2.8897 7.6631 4.7609 2.9303 2.9506 7.4087 6.8420 6.4291 4.4858 7.0061 3.9037 5.5460 4.5165 1.4648 6.1860 1.4157 7.1190 3.6937 1.4518 2.7625 1.4548 1.4552 1.3738 1.9128 3.3900 1.8225 2.8839 2.0581 3.0649 1.7875 1.4882 1.0755 2.3620 2.5594 1.8722 2.4696 2.0924 1.6611 2.1894 2.2538 1.2885 1.6399 6.0345 6.1148 5.2749 5.2002 1.1099 1.2053 1.0488 2.4417 2.7341 7.6914 8.1918 7.6341 8.3042 8.4994 7.1905 7.6971 1.0570 1.1023 1.0380 1.0965 1.0992 1.0891 1.0898 1.0905 1.0920 1.0971 1.0967 1.0640 0.0041 0.0081 0.0077 0.0175 0.0263 0.0244 0.0634 0.0433 0.0748 0.0204 0.0453 0.2187 0.1649 0.3948 0.2593 0.4119 0.3726 0.4845 0.3463 0.4535 0.1444 0.4124 0.7956 0.8754 0.4328 1.0969 0.4495 1.2277 0.9507 0.5940 0.6649 1.7076 1.7231 1.7925 1.3179 2.2111 1.2540 1.9260 1.7213 0.6014 2.6507 0.6138 3.1133 1.9473 0.7761 1.4829 0.7942 0.8310 0.8168 1.1411 2.0309 1.1393 1.8955 1.3767 2.2075 1.3354 1.1647 0.8929 1.9990 2.1938 1.6400 2.2032 1.9339 1.5554 2.1322 2.2392 1.4328 1.8315 6.9672 7.0990 6.2267 6.3230 1.3700 1.4968 1.3198 3.0914 3.5223 10.9718 11.8061 11.1094 12.4281 12.9381 11.0195 12.1071 5.4150 5.7919 5.4565 6.0876 6.3407 6.3758 6.3990 6.4031 6.4180 6.5228 6.5247 7.2727 0.0385 1.9633 7.6422 0.0342 2.0180 14.0618 2.9432 0.2858 0.0713 0.5972 0.0523 0.4797 5.5354 1.2162 3.7329 7.3024 49.8142 7.3114 3.3935 1.1981 81.2507 0.0046 1.1729 7.9205 16.7866 3.0333 5.5165 8.0012 38.8230 44.6612 0.0977 17.1381 3.1233 0.8403 3.0213 1.6255 0.1691 25.1308 6.1198 51.9397 23.7553 47.4785 16.5114 79.1737 8.1908 17.9352 2.5591 8.1112 0.4734 3.0273 96.1332 0.5512 104.3844 19.4501 26.5439 88.2636 16.7326 5.8321 15.4532 37.0053 101.3697 89.2644 919.5372 29.0353 42.6625 24.9451 84.3307 78.3104 4.0510 25.0536 37.2159 50.2593 40.7772 11.1336 21.9053 109.5762 13.2773 8.5064 70.6763 227.7900 80.8325 262.5154 191.5595 8.6169 62.0026 23.7577 2.6025 9.1561 18.5553 4.9989 3.4323 0.5382 5.3240 2.3758 2.9062 29.7391 8 8 8 8 8 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 0.00 0.00 -0.12 0.00 0.00 -0.30 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 0.37 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 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