Gaussian 09 GINC-KIMIK2033 CBGUSER 000239455 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18342.inp" -scrdir="/scratch/" chk=000239455.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 000239455 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 6 14 13 28 14 5 6 15 16 7 17 18 8 19 9 10 20 21 22 11 23 12 24 13 25 13 26 27 1.4801 1.3633 1.3767 0.9871 1.208 1.5345 1.5302 1.1079 1.1123 1.5036 1.1085 1.1113 1.5183 1.1149 1.4014 1.408 1.0993 1.0975 1.0958 1.3981 1.0896 1.3911 1.0903 1.4004 1.0843 1.4058 1.0876 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 5 6 6 15 4 4 4 7 7 17 1 1 1 4 4 8 5 5 9 6 6 6 20 20 21 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 1 1 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 28 6 15 16 15 16 16 7 17 18 17 18 18 4 8 19 8 19 19 9 10 10 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 3 27 27 118.9561 112.0417 113.3793 110.0101 109.5741 109.4493 108.7754 105.3328 111.0135 110.0579 109.3455 110.6417 110.5992 105.0138 108.4017 102.8659 106.9625 115.4547 110.46 112.0274 120.3942 120.0134 119.5915 111.3501 111.3673 111.444 106.5363 107.831 108.0941 120.8129 119.9801 119.2071 120.806 119.6861 119.5078 118.2373 120.5494 121.2132 118.2879 121.9917 119.7204 122.6202 115.116 122.2638 122.9678 107.4448 129.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 28 28 27 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 1 1 1 4 4 4 19 19 19 5 5 10 10 5 5 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 14 14 13 13 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 19 3 27 11 12 1 7 17 18 7 17 18 7 17 18 1 8 19 1 8 19 1 8 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 2 12 2 12 2 11 2 11 81.4013 -155.8734 -37.7174 0.3473 -179.9513 0.1684 -179.8551 179.6303 -173.2772 63.8842 -50.98 63.8009 -59.0377 -173.9019 -51.5502 -174.3888 70.747 56.5882 -58.1366 173.4791 179.819 65.0942 -63.2902 -65.5842 179.691 51.3067 -96.2831 83.3706 26.2179 -154.1284 142.1508 -38.1956 -49.293 69.4631 -169.7413 68.5688 -172.6751 -51.8795 -163.827 -45.0709 75.7248 179.9362 -0.0618 0.281 -179.717 -179.9158 -0.038 -0.2594 179.6184 -0.1266 179.894 179.8714 -0.108 0.084 -179.9867 -179.794 0.1352 179.9219 -0.053 -0.0988 179.9263 -179.9028 0.0738 0.1663 -179.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5754 LenP2D= 19382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.07D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00228 0.00339 0.00375 0.00637 0.01488 0.01999 0.02014 0.02041 0.02072 0.02084 0.02097 0.02101 0.02107 0.02138 0.02217 0.03399 0.03678 0.04034 0.04164 0.04752 0.05364 0.05387 0.05651 0.05734 0.08054 0.08773 0.09270 0.12418 0.12775 0.14666 0.15802 0.15994 0.16001 0.16002 0.16007 0.16029 0.16077 0.16459 0.17093 0.19281 0.21949 0.22023 0.22635 0.22995 0.23246 0.23990 0.24777 0.25096 0.26347 0.29238 0.30470 0.30857 0.32087 0.32256 0.32481 0.32528 0.32820 0.32945 0.33694 0.33986 0.34149 0.34287 0.34762 0.34843 0.35061 0.35383 0.37735 0.41271 0.41615 0.45111 0.45120 0.46283 0.48377 0.49685 0.50709 0.53502 0.92532 RFO step: Lambda=-3.04371821D-08. 1 2 3 0.00233962 0.00000204 0.00000000 0.00000125 0.00000004 0.00000004 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 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 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 2.86701 2.61634 2.66106 1.86944 2.35874 2.93532 2.91477 2.09484 2.09042 2.87642 2.09026 2.09161 2.89217 2.09108 2.67660 2.68564 2.08404 2.08467 2.08859 2.67128 2.07299 2.66143 2.07337 2.67336 2.07527 2.67241 2.06747 2.09249 2.04424 1.93295 2.00437 1.90924 1.91295 1.88080 1.89548 1.85500 1.95562 1.91151 1.89120 1.91155 1.92604 1.86564 1.90232 1.83602 1.85982 2.01793 1.89973 1.94051 2.11760 2.10821 2.05711 1.94136 1.93122 1.91674 1.88760 1.89429 1.89142 2.11920 2.08515 2.07883 2.12240 2.08399 2.07677 2.08518 2.09616 2.10184 2.08445 2.12291 2.07582 2.14616 2.03898 2.09803 2.20372 1.89032 2.18912 1.49793 -2.61118 -0.54949 0.00016 3.13488 0.00276 3.13968 3.13359 -3.05960 1.09872 -0.93046 1.10672 -1.01815 -3.04733 -0.92068 -3.04555 1.20846 1.07239 -0.99054 3.09434 -3.07847 1.14179 -1.05652 -1.07591 -3.13883 0.94604 -1.74614 1.37040 0.37871 -2.78794 2.42795 -0.73870 -1.00509 1.09346 -3.10242 1.09428 -3.09036 -1.00306 -3.01154 -0.91299 1.17431 3.11657 -0.03024 -0.00067 3.13570 -3.11742 0.03169 -0.00003 -3.13411 -0.00009 3.13692 -3.13649 0.00053 0.00150 -3.13561 3.13561 -0.00150 3.13836 0.00159 0.00136 -3.13542 -3.13933 -0.00227 -0.00211 3.13495 0.00004 -0.00007 0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00016 0.00022 0.00004 0.00013 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00007 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00003 -0.00011 -0.00003 -0.00008 0.00004 -0.00012 0.00000 -0.00002 0.00007 -0.00008 -0.00003 0.00006 -0.00006 -0.00004 -0.00008 0.00001 0.00015 0.00002 -0.00002 -0.00007 -0.00007 -0.00002 0.00006 0.00011 -0.00013 0.00016 -0.00003 -0.00008 0.00002 -0.00002 0.00007 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00009 -0.00010 -0.00005 -0.00001 0.00007 -0.00003 -0.00013 0.00016 -0.00009 0.00003 0.00007 0.00001 0.00012 -0.00013 0.00029 0.00022 0.00028 -0.00016 -0.00012 -0.00006 -0.00005 0.00004 -0.00132 -0.00126 -0.00122 -0.00120 -0.00115 -0.00110 -0.00130 -0.00124 -0.00120 -0.00005 0.00008 -0.00011 -0.00013 -0.00001 -0.00020 -0.00012 0.00000 -0.00019 -0.00214 -0.00199 -0.00222 -0.00207 -0.00211 -0.00195 0.00132 0.00136 0.00138 0.00122 0.00127 0.00129 0.00139 0.00143 0.00145 0.00008 0.00008 -0.00007 -0.00007 -0.00008 0.00003 0.00007 0.00018 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00010 -0.00010 0.00008 0.00008 0.00010 0.00009 -0.00009 -0.00008 -0.00010 -0.00009 0.00006 -0.00007 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00007 0.00005 0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00005 -0.00002 -0.00002 -0.00005 0.00006 -0.00006 0.00009 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00006 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00015 0.00027 0.00024 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00007 0.00011 0.00010 -0.00002 0.00002 0.00001 0.00006 0.00011 0.00009 -0.00011 -0.00021 -0.00023 -0.00005 -0.00015 -0.00017 -0.00006 -0.00017 -0.00018 -0.00032 -0.00033 -0.00033 -0.00035 -0.00040 -0.00041 0.00029 0.00024 0.00029 0.00032 0.00028 0.00032 0.00034 0.00029 0.00034 0.00001 0.00007 0.00002 0.00008 -0.00002 -0.00006 -0.00004 -0.00008 0.00002 0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00002 0.00004 0.00005 0.00020 -0.00022 0.00019 0.00003 0.00010 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00005 -0.00007 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00001 -0.00001 -0.00003 -0.00010 -0.00002 -0.00005 0.00003 -0.00012 0.00005 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 -0.00004 0.00013 0.00000 -0.00007 -0.00001 -0.00013 0.00008 0.00002 0.00009 -0.00016 0.00017 -0.00001 -0.00010 0.00006 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00011 -0.00011 -0.00005 0.00000 0.00005 -0.00002 -0.00013 0.00015 -0.00008 0.00002 0.00006 -0.00003 0.00016 -0.00013 0.00044 0.00048 0.00052 -0.00022 -0.00018 -0.00007 -0.00006 0.00005 -0.00125 -0.00115 -0.00111 -0.00122 -0.00112 -0.00109 -0.00123 -0.00113 -0.00110 -0.00015 -0.00013 -0.00034 -0.00018 -0.00016 -0.00037 -0.00018 -0.00016 -0.00037 -0.00246 -0.00232 -0.00256 -0.00241 -0.00251 -0.00237 0.00160 0.00160 0.00167 0.00155 0.00155 0.00161 0.00172 0.00172 0.00179 0.00009 0.00015 -0.00005 0.00001 -0.00010 -0.00003 0.00003 0.00010 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00000 -0.00005 -0.00006 0.00006 0.00004 0.00006 0.00004 -0.00007 -0.00006 -0.00006 -0.00004 2.86721 2.61612 2.66124 1.86946 2.35884 2.93532 2.91474 2.09483 2.09042 2.87640 2.09023 2.09162 2.89221 2.09105 2.67664 2.68557 2.08402 2.08464 2.08860 2.67124 2.07298 2.66149 2.07337 2.67335 2.07524 2.67232 2.06745 2.09245 2.04427 1.93283 2.00442 1.90920 1.91295 1.88078 1.89546 1.85502 1.95559 1.91147 1.89119 1.91151 1.92617 1.86564 1.90225 1.83600 1.85969 2.01801 1.89976 1.94060 2.11744 2.10838 2.05710 1.94127 1.93128 1.91677 1.88762 1.89427 1.89142 2.11922 2.08512 2.07883 2.12240 2.08410 2.07666 2.08513 2.09616 2.10189 2.08443 2.12278 2.07597 2.14608 2.03900 2.09809 2.20369 1.89049 2.18898 1.49837 -2.61070 -0.54897 -0.00006 3.13470 0.00268 3.13963 3.13363 -3.06085 1.09757 -0.93158 1.10549 -1.01927 -3.04842 -0.92192 -3.04668 1.20735 1.07224 -0.99067 3.09401 -3.07865 1.14162 -1.05689 -1.07609 -3.13900 0.94568 -1.74859 1.36809 0.37615 -2.79035 2.42544 -0.74107 -1.00348 1.09507 -3.10075 1.09583 -3.08881 -1.00144 -3.00982 -0.91127 1.17610 3.11666 -0.03009 -0.00073 3.13571 -3.11752 0.03166 0.00000 -3.13401 -0.00008 3.13694 -3.13653 0.00048 0.00152 -3.13560 3.13556 -0.00156 3.13841 0.00162 0.00142 -3.13537 -3.13941 -0.00233 -0.00216 3.13491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.008600 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.291630e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 6 14 13 28 14 5 6 15 16 7 17 18 8 19 9 10 20 21 22 11 23 12 24 13 25 13 26 27 1.5172 1.3845 1.4082 0.9893 1.2482 1.5533 1.5424 1.1085 1.1062 1.5221 1.1061 1.1068 1.5305 1.1065 1.4164 1.4212 1.1028 1.1032 1.1052 1.4136 1.097 1.4084 1.0972 1.4147 1.0982 1.4142 1.0941 1.1073 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 5 5 5 6 6 15 4 4 4 7 7 17 1 1 1 4 4 8 5 5 9 6 6 6 20 20 21 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 1 1 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 28 6 15 16 15 16 16 7 17 18 17 18 18 4 8 19 8 19 19 9 10 10 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 3 27 27 117.1264 110.7498 114.8417 109.3911 109.6038 107.762 108.603 106.2834 112.0489 109.5215 108.3577 109.5237 110.3537 106.8935 108.9948 105.196 106.5598 115.6189 108.8468 111.1831 121.3295 120.7917 117.8639 111.2318 110.6505 109.8209 108.1518 108.5351 108.3703 121.4211 119.4702 119.108 121.6044 119.404 118.9902 119.472 120.1011 120.4263 119.4301 121.6335 118.9359 122.966 116.8251 120.2084 126.2641 108.3075 125.4271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 14 6 6 28 28 27 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 1 1 1 4 4 4 19 19 19 5 5 10 10 5 5 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 1 1 1 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 14 14 13 13 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 19 3 27 11 12 1 7 17 18 7 17 18 7 17 18 1 8 19 1 8 19 1 8 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 2 12 2 12 2 11 2 85.825 -149.6094 -31.4835 0.0089 179.6152 0.158 179.8905 179.5412 -175.3023 62.9518 -53.3116 63.4101 -58.3358 -174.5992 -52.7513 -174.4972 69.2394 61.4436 -56.7535 177.2928 -176.3833 65.4196 -60.5341 -61.6448 -179.842 54.2044 -100.0462 78.5184 21.6984 -159.737 139.1112 -42.3242 -57.5872 62.6508 -177.7555 62.6975 -177.0646 -57.4709 -172.5486 -52.3106 67.2831 178.5666 -1.7324 -0.0387 179.6623 -178.6151 1.8156 -0.002 -179.5712 -0.0054 179.7325 -179.7074 0.0304 0.086 -179.657 179.657 -0.086 179.8147 0.0909 0.0777 -179.6461 -179.8706 -0.1303 -0.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.234193 0.000000 2.260620 8.419794 0.000000 2.441758 6.366082 3.235563 0.000000 2.927582 5.656590 4.205472 1.534451 0.000000 1.480096 7.866866 2.751728 1.530218 2.561170 0.000000 4.261178 4.153297 5.075176 2.504040 1.503647 3.878924 0.000000 2.344499 8.618430 4.127354 2.577577 3.101290 1.518294 4.529967 0.000000 5.414680 3.685099 6.303037 3.394928 2.521316 4.782197 1.401374 5.172749 0.000000 4.694518 3.623232 5.034812 3.277594 2.522209 4.608943 1.408030 5.532380 2.427994 0.000000 6.657686 2.436136 7.304152 4.607530 3.810900 6.068462 2.434242 6.552801 1.398052 2.812915 0.000000 6.072919 2.348311 6.223101 4.515156 3.806069 5.925196 2.433938 6.837664 2.812593 1.391125 2.457470 0.000000 6.909086 1.376687 7.244878 5.038458 4.282234 6.527197 2.778595 7.250692 2.401686 2.401078 1.400358 1.405826 0.000000 1.363343 8.479011 1.208009 3.145552 3.776952 2.450154 4.847425 3.602568 6.125204 4.914430 7.226237 6.214112 7.238061 0.000000 3.405551 6.307063 4.038383 1.107920 2.178415 2.167503 2.789218 2.876735 3.242227 3.735740 4.401915 4.776567 5.027651 4.122252 0.000000 2.721543 6.111316 2.693914 1.112270 2.176069 2.162019 2.687632 3.511581 3.732512 2.979168 4.724913 4.142844 4.866067 2.917326 1.765314 0.000000 3.355476 6.151928 4.999634 2.179451 1.108485 2.851174 2.159824 2.808899 2.658056 3.404674 4.038068 4.565200 4.789177 4.456334 2.512740 3.096138 0.000000 2.502095 6.122811 3.935046 2.172379 1.111280 2.741693 2.161409 3.317207 3.362731 2.707309 4.537132 4.063574 4.786620 3.265402 3.091938 2.578692 1.761221 0.000000 2.096821 8.452217 2.453279 2.185727 3.520453 1.114939 4.678066 2.195013 5.543374 5.289911 6.754360 6.539507 7.161189 2.574096 2.537802 2.452306 3.882852 3.747568 0.000000 2.501426 8.455305 4.620971 2.925786 2.876790 2.174594 4.334761 1.099265 4.977612 5.364576 6.371794 6.676150 7.080733 3.863601 3.378798 3.903762 2.365764 2.900913 3.099842 0.000000 2.672859 9.690012 4.334836 3.519897 4.136476 2.173442 5.589690 1.097467 6.269639 6.521994 7.648326 7.852821 8.322486 3.790960 3.826516 4.323964 3.865857 4.205381 2.465584 1.760557 0.000000 3.327810 8.530025 4.881963 2.801469 3.364383 2.173122 4.616607 1.095788 4.976369 5.774570 6.330904 6.977647 7.190331 4.528405 2.666557 3.817648 2.894432 3.879649 2.655276 1.773931 1.775439 0.000000 5.533398 4.578761 6.658519 3.510862 2.729568 4.728234 2.162682 4.820928 1.089627 3.417142 2.151402 3.902218 3.390187 6.427886 3.158849 4.112257 2.444169 3.678993 5.503399 4.620057 5.905312 4.441572 0.000000 4.194462 4.495278 4.323570 3.298363 2.723349 4.402802 2.166098 5.476890 3.414740 1.090327 3.903219 2.148999 3.393089 4.180028 4.006017 2.805776 3.738292 2.532995 5.031732 5.326906 6.364336 5.907434 4.316575 0.000000 7.561280 2.714359 8.269841 5.433238 4.681426 6.862359 3.417810 7.208504 2.161337 3.897239 1.084329 3.440488 2.170383 8.202948 5.071063 5.634714 4.730445 5.471965 7.528562 7.030408 8.302162 6.851818 2.480960 4.987545 0.000000 6.661948 2.547307 6.552110 5.314268 4.693417 6.660113 3.431013 7.681968 3.899810 2.172803 3.432317 1.087551 2.162193 6.606697 5.652897 4.779287 5.528084 4.793111 7.208169 7.533127 8.654549 7.900364 4.989417 2.504479 4.325521 0.000000 1.986043 8.948661 2.081751 4.034137 4.361935 3.355142 5.404286 4.285797 6.737121 5.346568 7.809407 6.625829 7.735881 1.092190 5.073816 3.833036 4.998990 3.609895 3.597891 4.331378 4.380517 5.299265 7.084578 4.498242 8.816329 6.926647 0.000000 8.845594 0.987078 9.137141 6.853189 6.138445 8.363335 4.651001 9.001635 3.899163 4.366154 2.515955 3.206266 1.972189 9.189992 6.664717 6.703528 6.497417 6.705785 8.954875 8.836417 10.089663 8.804678 4.623231 5.318780 2.372326 3.523806 9.704206 0.000000 1.5365469 0.2885685 0.2548433 -9.96228 -9.90384 -9.90283 -9.90249 -9.90001 -9.89951 -9.89727 -9.89515 -9.89119 -1.03111 -0.97828 -0.94989 -0.78360 -0.74247 -0.70030 -0.68360 -0.64774 -0.60642 -0.58274 -0.56415 -0.53408 -0.49691 -0.49631 -0.47844 -0.44265 -0.43108 -0.41730 -0.40780 -0.40063 -0.38434 -0.38096 -0.37399 -0.36423 -0.35635 -0.35228 -0.34119 -0.32872 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4.847868 2.176774 4.911301 1.096980 3.428765 2.170308 3.918647 3.432634 6.677001 3.324823 4.255389 2.438503 3.685459 5.596645 4.587714 6.002599 4.604558 0.000000 4.338790 4.567406 4.685978 3.296739 2.761784 4.466198 2.180520 5.561556 3.427729 1.097181 3.915125 2.164517 3.427156 4.466623 3.976117 2.777905 3.786706 2.605548 5.068970 5.405132 6.438709 5.997645 4.340313 0.000000 7.751826 2.747106 8.627013 5.554257 4.743290 6.982488 3.459071 7.304304 2.182049 3.916162 1.098188 3.449639 2.186527 8.483297 5.205665 5.780815 4.761479 5.513817 7.614027 7.027329 8.406397 6.996364 2.497998 5.013294 0.000000 6.816671 2.596277 6.910271 5.344615 4.748539 6.734867 3.467564 7.768659 3.915616 2.190150 3.435583 1.094060 2.166572 6.891633 5.653143 4.807991 5.583250 4.869127 7.246547 7.598345 8.735943 7.993965 5.012485 2.514103 4.342736 0.000000 2.026350 9.334825 2.094380 4.131981 4.610013 3.412250 5.688071 4.391369 7.033133 5.662961 8.123825 6.956596 8.085642 1.107299 5.136341 3.879585 5.256273 3.919252 3.603248 4.567728 4.393277 5.385124 7.370639 4.819560 9.137097 7.249511 0.000000 9.059387 0.989263 9.533220 6.972724 6.232066 8.496534 4.726804 9.119486 3.943306 4.419944 2.541960 3.244714 1.987126 9.512086 6.774326 6.847656 6.568446 6.796680 9.047504 8.883618 10.212597 8.948980 4.662020 5.373460 2.386310 3.567992 10.068478 0.000000 1.5103267 0.2702515 0.2402067 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5712 LenP2D= 19145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.093873597150 -652.104827772006 -0.010954174856 -652.292567474591 -0.187739702584 -651.630105924605 0.662461549986 -652.326599385666 -0.696493461061 -652.396041850662 -0.069442464996 -652.397438231970 -0.001396381308 -652.397516465382 -0.000078233412 -652.397525547249 -0.000009081868 -652.397527506188 -0.000001958939 -652.397600966604 -0.000073460416 -652.397601131817 -0.000000165213 -652.397601094811 0.000000037006 -652.397601186891 -0.000000092080 -652.397601196821 -0.000000009929 -652.397601197289 -0.000000000468 -652.397601197340 -0.000000000051 -652.397601197367 -0.000000000027 -652.397601197 18 6.499071234827e+02 -3.229435352281e+03 1.074192059186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43607690e-01 1.29643334e+00 -2.11640859e-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 8 8 8 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 -0.004253951 0.007283029 -0.023566024 0.024937411 -0.005934176 0.003959125 0.002626857 -0.036032078 0.055704571 0.000248933 -0.005743831 0.009270219 -0.004868778 0.003199778 -0.009817676 -0.004935687 0.001884362 0.008416171 -0.008463721 0.003452496 -0.005887760 -0.002443330 0.008151312 -0.001225019 -0.001241690 0.005491272 0.000914085 -0.004929325 -0.002974618 -0.000651242 -0.001257910 -0.000764898 0.000279117 0.001056462 -0.001107489 0.000625054 -0.000745510 -0.004107299 -0.000622628 -0.001957530 0.022675878 -0.035848872 -0.001100308 0.001349891 -0.000635242 -0.000986152 0.002858789 -0.001819321 0.001431554 -0.000215211 0.002120724 0.000935989 -0.000100121 0.003491149 0.004116657 0.002754654 -0.002573393 0.002698893 -0.000947916 -0.002006399 -0.004174079 -0.000817473 0.001217871 0.002054868 0.003825656 0.004568907 -0.002440652 0.004186296 -0.000489372 -0.003124700 -0.002724585 -0.001585395 0.006544444 0.005813938 0.002008114 0.002743145 -0.003085792 -0.000038802 -0.003256457 -0.009174203 -0.006058175 0.000784568 0.000802339 0.000250211 0.055704571 0.010090007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.406841130112 -652.406938917447 -0.000097787335 -652.406939020943 -0.000000103496 -652.406964937645 -0.000025916702 -652.406962828317 0.000002109329 -652.406965257691 -0.000002429374 -652.406965265885 -0.000000008194 -652.406965291042 -0.000000025158 -652.406965291409 -0.000000000367 -652.406965291511 -0.000000000102 -652.406965291505 0.000000000006 -652.406965292 11 6.492158455953e+02 -3.196155218307e+03 1.057946231730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811392 -18.792068 -18.769999 -10.028322 -9.968212 -9.967391 -9.910676 -9.910527 -9.908868 -9.905957 -9.904854 -9.903498 -9.901488 -9.898269 -1.009934 -0.968997 -0.937065 -0.779141 -0.739890 -0.698580 -0.679420 -0.648348 -0.604670 -0.580394 -0.561460 -0.533514 -0.497068 -0.493004 -0.473075 -0.437746 -0.430669 -0.414433 -0.408226 -0.399314 -0.385109 -0.377543 -0.370637 -0.362042 -0.356796 -0.354381 -0.339307 -0.331489 -0.325184 -0.306739 -0.297565 -0.296827 -0.290882 -0.278507 -0.261700 -0.235488 -0.228373 -0.192727 -0.056477 -0.040606 -0.025160 0.031657 0.050927 0.075284 0.082638 0.091364 0.098571 0.109371 0.117975 0.127272 0.141208 0.142900 0.146021 0.152055 0.157011 0.160404 0.170897 0.176271 0.184279 0.190616 0.199796 0.207818 0.214254 0.215703 0.229748 0.250541 0.263197 0.269063 0.283128 0.292729 0.299137 0.306799 0.317625 0.321833 0.326530 0.331974 0.344881 0.346476 0.358666 0.370124 0.374144 0.387686 0.390922 0.401243 0.402741 0.412969 0.418684 0.426512 0.439893 0.445017 0.458064 0.480167 0.486733 0.502372 0.509958 0.517700 0.560071 0.582636 0.607213 0.619329 0.635413 0.649754 0.662844 0.698808 0.703060 0.711319 0.729426 0.746265 0.768993 0.802979 0.831679 0.841856 0.860865 0.876039 0.911074 0.921794 0.931568 0.958155 0.976934 1.010028 1.012592 1.040596 1.050708 1.053612 1.078514 1.088964 1.102856 1.129327 1.168244 1.175564 1.190146 1.234893 1.270345 1.303597 1.340992 1.398293 1.460328 1.571754 1.695926 1.717303 22.302060 22.361341 22.475389 22.529114 22.573753 22.614680 22.623350 22.654866 22.686463 22.698384 22.778530 41.462842 41.497046 41.518560 29.116083 29.117017 29.117727 15.957657 15.960420 15.957511 15.955563 15.954863 15.955191 15.955013 15.957129 15.954699 15.956760 15.956059 2.511767 2.581969 2.820846 1.515874 1.493511 1.590140 1.600977 1.602867 1.554888 1.670433 1.467762 1.599338 1.500140 1.436968 1.397040 1.276953 1.232999 1.585883 1.545358 1.775587 1.397969 1.196323 1.493381 1.246406 1.278357 1.330142 1.506303 1.409166 1.715877 1.458507 1.623639 1.903435 1.430956 1.583218 2.253520 2.357321 1.137900 1.652511 2.253093 1.365777 1.646787 1.466962 2.309873 1.236175 1.267394 1.252363 1.597017 1.120693 1.355683 1.298718 1.339910 1.461585 1.224220 1.168112 1.273004 1.378941 1.363411 1.281071 1.395814 1.355538 1.415054 1.609450 1.160460 1.945172 1.578216 1.290896 1.331783 1.531699 1.422583 1.652482 1.461717 1.361375 1.578129 1.516095 1.492022 1.481187 1.670026 1.733685 1.599004 1.844176 1.558207 1.891831 1.728991 1.807352 1.839339 1.856472 2.014584 2.248716 1.748516 2.288382 2.281695 2.095288 2.329941 2.162700 2.125506 2.028961 2.345249 2.814766 2.201596 2.977640 2.730931 2.388082 2.024480 2.578761 2.312366 2.640328 2.239229 2.387654 2.343089 2.757070 2.670233 2.962097 2.793091 2.910568 2.862228 3.007314 2.883157 2.890933 3.024788 2.835817 2.985756 2.858601 2.839582 2.765974 2.656387 2.707609 2.877472 2.686139 2.528302 2.756802 2.755992 2.725193 2.851418 2.891827 2.725282 2.851900 2.963878 4.898832 5.004350 5.071588 57.408106 57.396499 57.416158 57.408224 57.408306 57.403829 57.382897 57.391554 57.385163 57.395066 57.382433 105.848752 105.850878 105.845683 6.492158455953D+02 PT1454.400S Sun Feb 4 21:20:11 2018 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 O O O 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 -0.232329 -0.429700 -0.209153 -0.450749 -0.584493 0.002423 0.532788 -0.743237 -0.408750 -0.375890 -0.415953 -0.367114 0.296663 -0.011519 0.226791 0.261074 0.221759 0.227103 0.252731 0.243379 0.233226 0.213156 0.236384 0.240410 0.225440 0.255048 0.208698 0.351814 0.00000 -9.96739 -9.91068 -9.91053 -9.90887 -9.90596 -9.90485 -9.90350 -9.90149 -9.89827 -1.00993 -0.96900 -0.93706 -0.77914 -0.73989 -0.69858 -0.67942 -0.64835 -0.60467 -0.58039 -0.56146 -0.53351 -0.49707 -0.49300 -0.47308 -0.43775 -0.43067 -0.41443 -0.40823 -0.39931 -0.38511 -0.37754 -0.37064 -0.36204 -0.35680 -0.35438 -0.33931 -0.33149 -0.32518 -0.30674 -0.29756 -0.29683 -0.29088 -0.27851 -0.26170 -0.23549 -0.22837 -0.19273 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13245 0.85926 0.95648 0.88682 1.20791 1.02199 1.17502 0.43993 0.18173 0.38093 1.13231 0.85944 0.94867 0.89922 1.00160 1.15058 1.30083 0.25389 0.37229 0.51672 1.13256 0.85916 0.97856 0.85949 1.03813 1.24113 1.08853 0.38653 0.41421 0.23868 1.17431 0.81418 0.72687 0.62598 0.84204 0.93345 0.88369 0.02873 0.25622 0.13971 1.17424 0.81416 0.71894 0.70637 0.86402 0.92925 0.88660 0.08239 0.24429 0.15168 1.17452 0.81403 0.74809 0.58082 0.89996 0.80077 0.81789 0.07524 0.01344 0.07740 1.17439 0.81399 0.75220 0.40276 0.89511 0.90608 0.78249 -0.15637 -0.26902 0.17917 1.17421 0.81434 0.72529 0.70434 0.92831 0.86944 0.92547 0.22694 0.13467 0.22085 1.17440 0.81404 0.75202 0.55056 0.90489 0.93152 0.77103 0.07906 0.18740 0.24538 1.17440 0.81405 0.75193 0.54927 0.91654 0.92387 0.76901 0.12049 0.10172 0.24991 1.17433 0.81415 0.74439 0.52845 0.91872 0.90032 0.81425 0.14979 0.06294 0.27582 1.17435 0.81412 0.74954 0.54012 0.90885 0.92876 0.79036 0.05538 0.15024 0.23885 1.17448 0.81406 0.77560 0.32349 0.76520 0.94820 0.81020 -0.01369 -0.06242 0.18661 1.17467 0.81417 0.81793 0.34766 0.73213 0.81005 0.91680 0.15794 0.11461 0.10400 0.51085 0.26910 0.51238 0.23060 0.51556 0.26937 0.51071 0.26167 0.51298 0.23327 0.51020 0.25022 0.50938 0.25765 0.50741 0.28141 0.51647 0.25324 0.51585 0.24903 0.51355 0.26986 0.51140 0.23927 0.50772 0.28678 0.48537 0.16280 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 O O O 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 -0.242530 -0.435552 -0.236993 -0.425168 -0.571960 -0.002159 0.519207 -0.723867 -0.410306 -0.371170 -0.383153 -0.350552 0.278266 0.010053 0.220050 0.257018 0.215073 0.227616 0.253743 0.239580 0.232973 0.211176 0.230290 0.235120 0.216592 0.249331 0.205497 0.351826 0.00000 1.71884209e-01 1.39468735e+00 -2.39338407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4369 3.5449 -0.6083 3.6232 -79.2407 -80.0738 -87.4263 2.6514 7.2138 7.9768 3.0063 2.1731 -5.1794 2.6514 7.2138 7.9768 71.1728 -4.0462 -1.2733 18.4001 66.9682 -1.1400 3.9319 -2.5764 -14.1677 -15.3554 -4127.2894 -836.9647 -228.6301 182.6191 174.8509 -79.2528 46.4486 4.0916 15.0425 -907.2292 -831.1032 -186.2133 124.0343 50.4989 -23.1939 0 -652.4069653 6.701E-9 2.499E-5 2.2350755,1.615655,-3.8507306,1.9712742,5.3632508,5.9305194 C01 [X(C11H14O3)] 0.1718842 1.3946874 -0.2393384 @ -0.000011990 -0.000095390 -0.000001583 0.000040256 -0.000025809 0.000018221 -0.000001838 -0.000008566 0.000037216 -0.000007345 0.000001270 -0.000006574 0.000019569 0.000014591 -0.000006905 0.000021551 0.000053468 0.000037795 -0.000010684 -0.000053383 0.000002167 -0.000011259 0.000006728 -0.000013257 0.000020298 0.000006469 0.000000800 -0.000027497 0.000026676 0.000008093 0.000006373 0.000008625 0.000007716 0.000049370 0.000003538 0.000018808 -0.000083686 -0.000014160 -0.000011281 0.000000176 0.000089555 -0.000088588 0.000002740 0.000003373 -0.000003350 -0.000005272 0.000001115 -0.000002995 0.000001258 -0.000007937 0.000001073 -0.000000819 -0.000000090 -0.000000843 -0.000006365 -0.000002464 -0.000016394 -0.000001767 -0.000002723 -0.000003004 0.000010183 0.000010858 -0.000004318 0.000007714 0.000009999 -0.000013560 0.000003397 -0.000006720 -0.000001567 0.000005104 -0.000005847 0.000005751 -0.000004037 -0.000011260 0.000000391 -0.000016872 -0.000004232 0.000007862 -0.000000803 0.000001099 0.000017215 0.000002245 0.000001218 0.000011111 180.11589999999995 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239455 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18965.inp" -scrdir="/scratch/" chk=000239455-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 000239455 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000036 0.045706 0.014083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.774016e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.5861761991 168 392 168 52 52 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 28 28 28 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 0 180.11589999999995 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.468162 0.000000 2.349308 8.837308 0.000000 2.490820 6.497215 3.393642 0.000000 3.056348 5.776517 4.483979 1.553306 0.000000 1.517156 8.019595 2.835506 1.542431 2.608624 0.000000 4.406259 4.254940 5.402708 2.550451 1.522138 3.946353 0.000000 2.421029 8.763987 4.200085 2.600547 3.149511 1.530472 4.590270 0.000000 5.585987 3.753920 6.639394 3.495649 2.562242 4.884347 1.416394 5.255960 0.000000 4.847529 3.699093 5.392085 3.299707 2.559580 4.677670 1.421179 5.608640 2.430538 0.000000 6.838345 2.480372 7.656399 4.708663 3.866937 6.176426 2.468187 6.645024 1.413578 2.817992 0.000000 6.240417 2.404199 6.590840 4.561149 3.862497 6.009513 2.470035 6.926277 2.821711 1.408368 2.452432 0.000000 7.111384 1.408171 7.630192 5.140302 4.369981 6.650470 2.848092 7.368406 2.442803 2.437351 1.414680 1.414179 0.000000 1.384508 8.824639 1.248189 3.226252 3.987807 2.476713 5.095763 3.652391 6.383935 5.193987 7.501633 6.506034 7.548893 0.000000 3.439930 6.420349 4.123285 1.108541 2.187468 2.156659 2.824366 2.875843 3.353593 3.730466 4.507578 4.795054 5.114579 4.156304 0.000000 2.726978 6.259844 2.864749 1.106201 2.188480 2.165961 2.743338 3.526442 3.847904 2.999017 4.845454 4.194687 4.982238 2.972353 1.772063 0.000000 3.492860 6.255067 5.240021 2.187356 1.106119 2.885923 2.160036 2.850793 2.667309 3.438916 4.070135 4.614634 4.861349 4.652027 2.506861 3.098125 0.000000 2.647224 6.245061 4.258815 2.172735 1.106829 2.794225 2.171161 3.380682 3.380450 2.763203 4.576957 4.134771 4.872479 3.529274 3.088173 2.565181 1.777670 0.000000 2.117355 8.562862 2.453351 2.169390 3.542260 1.106550 4.715696 2.188772 5.613439 5.326607 6.826119 6.587000 7.244378 2.546490 2.476379 2.446733 3.883935 3.791835 0.000000 2.646558 8.543382 4.788566 2.902187 2.867819 2.186562 4.331074 1.102827 4.966820 5.409517 6.378989 6.728835 7.138828 4.018951 3.319351 3.885196 2.340406 2.941717 3.106796 0.000000 2.681406 9.837879 4.331709 3.543612 4.173477 2.179485 5.645538 1.103158 6.355733 6.592074 7.745086 7.938112 8.441123 3.760147 3.845673 4.336604 3.901084 4.245614 2.491447 1.786395 0.000000 3.401535 8.696022 4.895646 2.841865 3.457923 2.170490 4.715323 1.105237 5.112148 5.866960 6.466586 7.080488 7.334119 4.547481 2.675842 3.837737 3.000712 3.983044 2.574979 1.792403 1.790814 0.000000 5.710947 4.644585 6.984300 3.641797 2.769327 4.847868 2.176774 4.911301 1.096981 3.428766 2.170308 3.918647 3.432634 6.677001 3.324822 4.255389 2.438503 3.685460 5.596645 4.587715 6.002599 4.604558 0.000000 4.338790 4.567407 4.685978 3.296739 2.761784 4.466197 2.180521 5.561555 3.427729 1.097181 3.915125 2.164517 3.427156 4.466622 3.976116 2.777905 3.786706 2.605548 5.068969 5.405132 6.438709 5.997645 4.340314 0.000000 7.751826 2.747106 8.627013 5.554257 4.743290 6.982487 3.459070 7.304304 2.182049 3.916162 1.098188 3.449638 2.186527 8.483297 5.205664 5.780815 4.761478 5.513817 7.614027 7.027329 8.406397 6.996365 2.497998 5.013294 0.000000 6.816671 2.596278 6.910270 5.344615 4.748539 6.734867 3.467564 7.768659 3.915616 2.190150 3.435583 1.094060 2.166572 6.891632 5.653142 4.807991 5.583250 4.869127 7.246547 7.598345 8.735942 7.993966 5.012486 2.514103 4.342736 0.000000 2.026350 9.334825 2.094380 4.131981 4.610012 3.412250 5.688071 4.391369 7.033133 5.662961 8.123825 6.956596 8.085642 1.107299 5.136341 3.879585 5.256273 3.919252 3.603248 4.567727 4.393277 5.385124 7.370640 4.819559 9.137097 7.249511 0.000000 9.059388 0.989263 9.533220 6.972724 6.232067 8.496534 4.726804 9.119486 3.943307 4.419944 2.541961 3.244714 1.987127 9.512086 6.774326 6.847656 6.568446 6.796681 9.047504 8.883618 10.212597 8.948981 4.662020 5.373461 2.386311 3.567993 10.068478 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:8,4,5,9,10,11,12,14,6,7,13,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1/rA:28OOO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;s1s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5103266 0.2702515 0.2402067 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= 6328 NPrTT= 32214 LenC2= 5712 LenP2D= 19145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.113407857765 -652.087148122708 0.026259735057 -652.269392282900 -0.182244160191 -651.774939222531 0.494453060368 -652.366451393105 -0.591512170574 -652.404451934271 -0.038000541166 -652.406858909948 -0.002406975676 -652.406938483082 -0.000079573135 -652.406946757494 -0.000008274412 -652.406949655367 -0.000002897873 -652.406988793516 -0.000039138149 -652.406988931807 -0.000000138292 -652.406988888452 0.000000043355 -652.406988975391 -0.000000086939 -652.406988984632 -0.000000009241 -652.406988984978 -0.000000000346 -652.406988985023 -0.000000000045 -652.406988985031 -0.000000000008 -652.406988985 18 6.492156959145e+02 -3.196154970475e+03 1.057946109377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.48D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 7.60D+01 2.85D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.14D-01 5.69D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 7.02D-05 8.29D-04. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 9.97D-09 1.17D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.41D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.73D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 390 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.835 0.481 131.868 10.330 4.584 82.247 262.365 -0.049 258.436 26.799 1.573 150.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.700S Sun Feb 4 21:25:28 2018 -18.81140 -18.79207 -18.77000 -10.02833 -9.96821 -9.96739 -9.91068 -9.91053 -9.90887 -9.90596 -9.90485 -9.90350 -9.90149 -9.89827 -1.00994 -0.96900 -0.93707 -0.77915 -0.73989 -0.69858 -0.67942 -0.64835 -0.60467 -0.58039 -0.56146 -0.53351 -0.49707 -0.49301 -0.47308 -0.43775 -0.43067 -0.41444 -0.40823 -0.39931 -0.38511 -0.37754 -0.37064 -0.36204 -0.35680 -0.35438 -0.33931 -0.33149 -0.32518 -0.30674 -0.29757 -0.29683 -0.29088 -0.27851 -0.26170 -0.23549 -0.22837 -0.19272 -0.05648 -0.04061 -0.02516 0.03165 0.05092 0.07528 0.08263 0.09136 0.09857 0.10937 0.11797 0.12727 0.14121 0.14290 0.14602 0.15205 0.15701 0.16040 0.17089 0.17627 0.18428 0.19061 0.19979 0.20782 0.21425 0.21570 0.22975 0.25054 0.26319 0.26906 0.28312 0.29273 0.29913 0.30680 0.31762 0.32183 0.32653 0.33197 0.34488 0.34647 0.35866 0.37012 0.37414 0.38768 0.39092 0.40124 0.40269 0.41296 0.41864 0.42651 0.43988 0.44502 0.45806 0.48017 0.48672 0.50237 0.50996 0.51770 0.56006 0.58263 0.60722 0.61933 0.63541 0.64974 0.66282 0.69881 0.70305 0.71133 0.72942 0.74628 0.76901 0.80298 0.83168 0.84186 0.86086 0.87604 0.91108 0.92180 0.93157 0.95816 0.97694 1.01003 1.01259 1.04059 1.05071 1.05361 1.07852 1.08896 1.10287 1.12933 1.16825 1.17556 1.19015 1.23489 1.27034 1.30360 1.34100 1.39830 1.46033 1.57175 1.69591 1.71730 22.30206 22.36134 22.47539 22.52911 22.57375 22.61468 22.62335 22.65487 22.68646 22.69838 22.77853 41.46284 41.49704 41.51856 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 O O O 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 -0.242510 -0.435545 -0.236980 -0.425123 -0.572014 -0.002189 0.519202 -0.723859 -0.410280 -0.371217 -0.383140 -0.350572 0.278264 0.010026 0.220046 0.257008 0.215080 0.227642 0.253764 0.239580 0.232972 0.211175 0.230288 0.235130 0.216595 0.249339 0.205494 0.351827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.242510 -0.083718 -0.236980 0.051930 -0.129292 0.251575 0.519202 -0.040132 -0.179993 -0.136088 -0.166545 -0.101233 0.278264 0.215519 0.00000 2.15028023e-01 1.39674994e+00 -1.86511629e-01 1.64834572e+02 4.81109964e-01 1.31868169e+02 1.03295030e+01 4.58399963e+00 8.22469897e+01 -12.4623 0.0002 0.0007 0.0008 3.3564 5.4537 20.5870 28.7340 39.7579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8804 28.4955 39.6221 69.3980 94.9151 159.7119 184.5300 193.4408 223.3884 272.2368 294.2712 338.3582 345.0397 369.8948 401.8188 410.3708 421.1587 467.6003 526.1427 589.9272 637.0509 692.4471 717.4179 749.6222 766.9802 780.4129 805.2463 826.0827 837.7541 892.3266 929.5015 955.9511 960.9400 961.9271 976.9753 1004.6291 1048.4548 1092.7851 1096.3063 1118.6643 1142.4037 1147.2345 1178.2439 1189.8770 1217.3936 1245.8214 1267.8557 1276.3726 1315.6997 1325.6321 1332.9544 1344.9895 1363.2703 1391.3488 1394.6164 1426.0568 1457.4723 1466.3939 1483.0549 1485.5609 1505.7762 1598.3490 1617.8138 1627.7379 2984.5211 2992.3492 2996.3508 3024.5065 3028.7569 3034.9787 3060.1174 3092.9577 3103.4402 3107.1481 3122.1594 3133.5199 3169.0330 3583.3274 3.9402 6.2793 5.7387 4.8944 2.9561 3.3722 4.5677 2.5444 1.3363 2.7735 2.6428 2.5685 1.1176 4.7692 3.2869 2.9481 3.2282 5.3265 2.5454 3.8446 6.7554 3.9772 3.6210 3.3639 3.4577 1.4890 1.4538 2.2777 2.2684 2.5683 1.4439 1.6232 1.4742 1.4852 1.8539 2.7495 1.8020 2.9050 2.5057 1.5717 1.3756 1.6164 1.1146 1.4799 2.1445 2.9166 1.4698 1.2192 1.2825 1.2461 1.6054 1.1244 1.3702 4.4724 1.3493 2.8064 1.0662 1.0609 1.0762 1.0746 2.7842 6.4154 8.6357 6.4898 1.0606 1.0599 1.0367 1.0866 1.0910 1.0990 1.1031 1.0989 1.1003 1.0875 1.0899 1.0962 1.0951 1.0660 0.0009 0.0030 0.0053 0.0139 0.0157 0.0507 0.0916 0.0561 0.0393 0.1211 0.1348 0.1733 0.0784 0.3845 0.3127 0.2925 0.3374 0.6862 0.4152 0.7883 1.6153 1.1236 1.0981 1.1137 1.1984 0.5343 0.5554 0.9158 0.9380 1.2049 0.7350 0.8740 0.8020 0.8097 1.0426 1.6350 1.1671 2.0439 1.7744 1.1588 1.0577 1.2535 0.9117 1.2345 1.8726 2.6671 1.3920 1.1702 1.3080 1.2902 1.6806 1.1985 1.5003 5.1011 1.5462 3.3625 1.3344 1.3441 1.3946 1.3972 3.7194 9.6565 13.3170 10.1309 5.5659 5.5917 5.4838 5.8562 5.8965 5.9643 6.0862 6.1935 6.2436 6.1857 6.2598 6.3414 6.4798 8.0645 0.3186 0.3699 1.6820 0.4021 0.1258 0.3247 2.8960 3.4658 1.5551 16.9432 5.9268 3.7573 142.4580 2.1857 4.2164 0.7848 23.1507 10.0328 35.2745 0.4274 0.9742 1.0932 0.6377 10.7120 11.1369 6.3280 34.3183 15.4946 29.3082 3.2585 0.5882 4.1024 0.8935 1.9295 6.3262 4.7494 77.2750 135.6887 142.0244 46.3850 208.1166 7.4235 5.4294 8.8332 1.1206 33.6931 15.1349 7.2091 20.3537 17.2884 4.8685 2.8263 3.8393 13.2014 23.6427 10.2289 3.7389 8.3951 26.6727 1.0919 102.5890 9.8667 255.6275 25.6312 1.4309 36.4937 17.0224 16.5542 57.8941 2.1883 32.5358 26.3626 35.6149 18.0807 19.2763 16.1433 5.8636 37.0567 8 8 8 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 0.03 -0.07 0.02 -0.02 -0.03 0.02 -0.02 0.05 0.15 0.01 0.05 -0.03 0.01 0.03 -0.04 0.01 0.01 -0.04 0.01 0.02 -0.03 -0.01 -0.02 -0.14 -0.03 -0.02 0.18 0.03 0.05 -0.23 -0.04 -0.04 0.21 0.02 0.03 -0.21 -0.01 -0.02 0.01 0.01 -0.04 0.11 0.00 0.08 -0.05 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