Gaussian 09 GINC-KIMIK2035 CBGUSER 000278452 EM64L-G09RevD.01 25-Mar-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 224.1699999999999 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12899.inp" -scrdir="/scratch/" chk=000278452.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 000278452 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 3 5 4 6 4 19 20 21 22 7 9 8 10 11 13 12 14 15 23 16 24 17 25 18 26 27 28 29 30 31 32 17 33 18 34 35 36 1.4445 1.389 1.4586 1.3828 1.5282 1.1073 1.1075 1.1022 1.1059 1.4191 1.3953 1.4212 1.3957 1.3964 1.4915 1.3945 1.4914 1.4002 1.0915 1.4022 1.0843 1.4023 1.0893 1.4038 1.0897 1.0972 1.1017 1.0994 1.1014 1.0999 1.0972 1.3944 1.0889 1.3927 1.0892 1.0872 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 1 1 1 4 4 19 2 2 2 3 3 21 1 1 7 2 2 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 17 8 8 18 7 7 7 27 27 28 8 8 8 30 30 31 9 9 17 10 10 18 11 11 15 12 12 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 4 19 20 19 20 20 3 21 22 21 22 22 7 9 9 8 10 10 11 13 13 12 14 14 15 23 23 16 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 15 35 35 16 36 36 118.9863 118.1544 110.7198 100.7588 110.9003 112.4302 111.6794 109.8727 102.8418 108.5248 109.562 113.0872 111.7728 110.6921 113.0138 124.8888 122.0944 113.1178 124.8635 122.018 117.6597 120.932 121.4062 117.7179 120.6114 121.6676 118.6638 121.4074 119.9222 118.6217 121.7741 119.6038 120.9412 119.5226 119.5362 120.9547 119.6038 119.4415 112.0443 111.6343 110.8928 107.366 107.7396 106.9168 111.5704 110.8105 112.2511 106.9267 107.3559 107.6723 120.4682 119.3587 120.1728 120.5181 119.2933 120.1886 120.1723 119.6322 120.1954 120.1695 119.5742 120.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 6 6 6 4 4 1 1 1 19 19 19 20 20 20 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 13 13 5 5 5 11 11 11 6 6 14 14 6 6 6 12 12 12 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 33 33 10 10 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 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 15 15 15 15 16 16 16 16 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 19 20 7 9 3 21 22 8 10 2 21 22 2 21 22 2 21 22 11 13 11 13 15 23 15 23 12 14 12 14 16 24 16 24 17 25 17 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 11 35 11 35 12 36 12 36 79.6444 -161.2043 -44.9124 171.1833 -9.4337 176.9505 -63.0129 57.9543 -179.2825 1.0258 -119.1013 124.0645 -1.6594 129.056 12.2217 -113.5021 5.0109 -111.8233 122.4529 179.5124 0.0454 0.1098 -179.3572 -179.5094 -0.4474 -0.1797 178.8823 -179.6984 0.9307 0.0033 -179.3676 179.7135 -0.5053 0.0479 179.8291 0.078 -179.9862 179.5423 -0.5219 -139.6582 -19.1926 99.9158 40.895 161.3606 -79.531 -0.0193 -179.9563 179.3445 -0.5925 -25.929 93.0952 -146.4811 154.7254 -86.2504 34.1733 0.0623 179.8618 -179.014 0.7855 -0.0841 179.9013 -179.8702 0.1152 -0.1926 179.9096 179.8716 -0.0262 -0.0166 -179.9701 179.9205 -0.0331 0.1204 -179.9824 -179.6774 0.2198 0.0696 -179.9772 -179.9157 0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9337 LenP2D= 30129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00240 0.00637 0.00795 0.00962 0.01517 0.01545 0.01557 0.01951 0.01969 0.01992 0.02080 0.02088 0.02096 0.02100 0.02108 0.02115 0.02116 0.02126 0.02131 0.02140 0.02149 0.02185 0.02216 0.02934 0.05108 0.05877 0.06124 0.06636 0.07112 0.07241 0.07321 0.07342 0.11091 0.11803 0.13773 0.14659 0.15150 0.15755 0.15995 0.15998 0.15999 0.16000 0.16000 0.16007 0.16013 0.16018 0.16032 0.16072 0.16228 0.16268 0.21835 0.22002 0.22115 0.22214 0.22678 0.24167 0.24455 0.24857 0.25040 0.25828 0.26180 0.28204 0.31245 0.32087 0.32772 0.32823 0.33105 0.33277 0.33320 0.33405 0.33453 0.33611 0.33734 0.33911 0.33979 0.34374 0.34567 0.34852 0.34915 0.34940 0.35070 0.35130 0.35201 0.35582 0.37175 0.37967 0.40740 0.40998 0.41729 0.42167 0.42682 0.44502 0.45439 0.45740 0.45908 0.46120 0.46395 0.46691 0.49080 0.50250 0.60599 RFO step: Lambda=-1.35116617D-07. 1 2 3 0.00274952 0.00000357 0.00000000 0.00000151 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.77572 2.67382 2.77310 2.66876 2.88551 2.08886 2.09064 2.10056 2.09452 2.69442 2.67088 2.69443 2.67382 2.67193 2.86308 2.66991 2.86264 2.67218 2.06482 2.67296 2.06685 2.67493 2.07270 2.67596 2.07223 2.08526 2.08897 2.08962 2.09096 2.08927 2.08483 2.66682 2.07125 2.66437 2.07049 2.06964 2.06931 2.09931 2.05431 1.97763 1.81907 1.94507 1.88356 1.93496 1.89742 1.90335 1.91338 1.92797 1.90318 1.91448 1.90131 1.99636 2.16635 2.12044 2.00743 2.15775 2.11799 2.05332 2.10088 2.12898 2.05323 2.10065 2.12929 2.08354 2.10183 2.09660 2.08638 2.11423 2.08258 2.12448 2.06796 2.09073 2.12597 2.06801 2.08920 1.93626 1.93931 1.94127 1.89700 1.89283 1.85450 1.94072 1.93911 1.93660 1.85941 1.89070 1.89470 2.10045 2.08283 2.09983 2.09792 2.08457 2.10070 2.08400 2.09710 2.10207 2.08488 2.09689 2.10141 1.74208 -2.49809 -0.45471 2.86737 -0.28218 3.11541 -1.08525 1.01013 -3.10075 0.04553 -1.42332 2.77102 0.69021 2.85502 0.76617 -1.31463 0.77885 -1.31000 2.89239 -3.13911 0.00141 0.01020 -3.13245 3.13315 -0.06125 -0.01694 3.07184 -3.13322 0.01331 0.00380 -3.13286 3.13372 -0.00863 -0.00290 3.13794 0.00364 3.13924 -3.13687 -0.00127 -3.08912 -0.97665 1.08556 0.05136 2.16383 -2.05714 -0.00205 -3.14007 3.13452 -0.00350 -1.04434 1.02355 3.13319 2.10241 -2.11289 -0.00325 0.00980 3.13899 -3.07915 0.05005 0.00014 3.14058 -3.14071 -0.00027 -0.01050 3.13746 3.13716 0.00193 -0.00059 -3.13985 3.13738 -0.00187 0.00362 3.13883 -3.12545 0.00976 0.00158 3.14083 -3.13885 0.00040 0.00002 -0.00004 0.00003 -0.00012 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00007 0.00005 -0.00007 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00003 0.00009 0.00004 0.00006 -0.00002 0.00002 -0.00008 0.00003 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 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0.00101 0.00115 0.00116 0.00103 0.00004 0.00004 -0.00003 -0.00003 0.00097 0.00104 0.00105 0.00104 0.00111 0.00112 0.00006 0.00015 -0.00007 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00011 -0.00009 -0.00014 -0.00013 -0.00003 -0.00003 -0.00004 -0.00003 0.00008 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00014 0.00009 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 0.00000 -0.00001 0.00002 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00015 -0.00007 -0.00003 0.00010 0.00008 -0.00013 0.00006 -0.00003 0.00002 -0.00001 0.00017 -0.00011 -0.00003 0.00011 -0.00014 0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00006 0.00012 -0.00002 -0.00005 0.00007 0.00004 -0.00012 0.00008 0.00002 -0.00006 0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00005 0.00005 0.00004 0.00000 0.00001 -0.00006 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0.00116 0.00100 0.00118 0.00127 0.00110 -0.00002 -0.00011 -0.00006 -0.00015 0.00096 0.00101 0.00100 0.00100 0.00105 0.00104 0.00001 -0.00009 -0.00006 -0.00016 0.00006 -0.00003 0.00035 0.00026 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00005 0.00003 -0.00001 0.00001 0.00009 0.00011 0.00002 0.00004 0.00011 0.00013 2.77566 2.67384 2.77303 2.66862 2.88557 2.08889 2.09064 2.10054 2.09455 2.69451 2.67087 2.69453 2.67378 2.67191 2.86295 2.66990 2.86257 2.67223 2.06482 2.67301 2.06689 2.67500 2.07272 2.67604 2.07224 2.08527 2.08902 2.08967 2.09096 2.08931 2.08488 2.66681 2.07126 2.66437 2.07050 2.06967 2.06933 2.09942 2.05415 1.97745 1.81923 1.94517 1.88357 1.93490 1.89739 1.90329 1.91341 1.92800 1.90340 1.91427 1.90131 1.99640 2.16623 2.12053 2.00752 2.15759 2.11806 2.05324 2.10080 2.12914 2.05316 2.10064 2.12937 2.08351 2.10170 2.09676 2.08636 2.11413 2.08269 2.12448 2.06802 2.09067 2.12597 2.06805 2.08916 1.93640 1.93938 1.94132 1.89696 1.89279 1.85430 1.94080 1.93919 1.93662 1.85937 1.89062 1.89464 2.10041 2.08295 2.09976 2.09789 2.08462 2.10067 2.08407 2.09710 2.10200 2.08491 2.09688 2.10139 1.74339 -2.49676 -0.45327 2.86548 -0.28450 3.11658 -1.08383 1.01159 -3.10364 0.04210 -1.42293 2.77127 0.69047 2.85531 0.76633 -1.31448 0.77921 -1.30978 2.89260 -3.13950 0.00113 0.01023 -3.13233 3.13358 -0.06074 -0.01696 3.07190 -3.13364 0.01293 0.00391 -3.13271 3.13417 -0.00848 -0.00302 3.13752 0.00362 3.13924 -3.13699 -0.00137 -3.08804 -0.97549 1.08656 0.05254 2.16510 -2.05604 -0.00207 -3.14017 3.13446 -0.00365 -1.04338 1.02455 3.13418 2.10341 -2.11184 -0.00221 0.00981 3.13890 -3.07920 0.04989 0.00020 3.14055 -3.14036 -0.00002 -0.01048 3.13745 3.13716 0.00191 -0.00063 -3.13991 3.13743 -0.00184 0.00361 3.13884 -3.12536 0.00987 0.00160 3.14086 -3.13874 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.009543 0.002749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.000677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 3 5 4 6 4 19 20 21 22 7 9 8 10 11 13 12 14 15 23 16 24 17 25 18 26 27 28 29 30 31 32 17 33 18 34 35 36 1.4688 1.4149 1.4675 1.4122 1.5269 1.1054 1.1063 1.1116 1.1084 1.4258 1.4134 1.4258 1.4149 1.4139 1.5151 1.4129 1.5148 1.4141 1.0927 1.4145 1.0937 1.4155 1.0968 1.4161 1.0966 1.1035 1.1054 1.1058 1.1065 1.1056 1.1032 1.4112 1.0961 1.4099 1.0957 1.0952 1.095 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 1 1 1 4 4 19 2 2 2 3 3 21 1 1 7 2 2 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 17 8 8 18 7 7 7 27 27 28 8 8 8 30 30 31 9 9 17 10 10 18 11 11 15 12 12 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 4 19 20 19 20 20 3 21 22 21 22 22 7 9 9 8 10 10 11 13 13 12 14 14 15 23 23 16 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 15 35 35 16 36 36 120.2813 117.7033 113.31 104.2249 111.4441 107.9202 110.8648 108.7143 109.0541 109.6283 110.4647 109.0442 109.6916 108.9371 114.383 124.123 121.4925 115.0175 123.6302 121.3518 117.6468 120.3717 121.9815 117.6415 120.3585 121.9995 119.3779 120.4263 120.1264 119.5406 121.1365 119.3228 121.724 118.4854 119.7898 121.8089 118.4882 119.7026 110.9397 111.1141 111.2265 108.6902 108.4513 106.2548 111.1948 111.1026 110.959 106.5365 108.3291 108.5585 120.3471 119.3374 120.3117 120.202 119.4369 120.361 119.4044 120.1548 120.4398 119.4548 120.143 120.402 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 3 3 6 6 6 4 4 1 1 1 19 19 19 20 20 20 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 13 13 5 5 5 11 11 11 6 6 14 14 6 6 6 12 12 12 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 33 33 10 10 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 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 15 15 15 15 16 16 16 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 19 20 7 9 3 21 22 8 10 2 21 22 2 21 22 2 21 22 11 13 11 13 15 23 15 23 12 14 12 14 16 24 16 24 17 25 17 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 11 35 11 35 12 36 12 99.8139 -143.1298 -26.0529 164.2884 -16.1676 178.4999 -62.1801 57.8763 -177.6599 2.6086 -81.5501 158.7676 39.5464 163.5806 43.8984 -75.3229 44.625 -75.0573 165.7215 -179.858 0.081 0.5847 -179.4764 179.5163 -3.5095 -0.9707 176.0035 -179.5204 0.7624 0.2178 -179.4994 179.5491 -0.4944 -0.166 179.7905 0.2085 179.8653 -179.7294 -0.0726 -176.9934 -55.958 62.1981 2.9428 123.9782 -117.8656 -0.1174 -179.9126 179.5949 -0.2003 -59.8363 58.6449 179.5185 120.4591 -121.0598 -0.1861 0.5614 179.8509 -176.4221 2.8675 0.0078 179.9417 -179.9495 -0.0156 -0.6015 179.7632 179.7461 0.1109 -0.0339 -179.9001 179.7589 -0.1074 0.2076 179.8418 -179.075 0.5592 0.0904 179.9562 -179.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361967 0.000000 1.444464 2.335387 0.000000 2.446213 1.458646 1.528230 0.000000 1.388995 3.648225 2.441380 3.156156 0.000000 4.569294 1.382801 3.652522 2.437877 4.723099 0.000000 2.341839 5.045585 3.681512 4.438596 1.419055 6.057745 0.000000 5.584197 2.339898 4.649902 3.692695 5.534379 1.421195 6.870379 0.000000 2.468492 3.161773 2.896310 3.251511 1.395345 4.058774 2.462680 4.589034 0.000000 5.125717 2.463055 4.350020 2.872424 5.377465 1.395719 6.594669 2.463975 4.900276 0.000000 3.624912 5.823842 4.841927 5.463568 2.408998 6.691043 1.396365 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4.854684 4.881381 6.018748 4.077457 7.063472 5.720490 5.843292 5.804966 4.051018 5.616364 7.851894 2.396930 8.860733 8.600330 8.009673 1.791434 1.793295 0.000000 4.663473 4.691381 5.038842 5.551616 3.431674 5.559341 3.948018 5.248120 2.172471 6.937084 3.438268 6.466044 5.462954 3.956950 1.096057 7.887409 2.180415 7.690455 6.022506 4.492023 6.385679 6.110887 2.499958 7.416917 4.346303 6.605386 5.958053 5.946966 5.946300 3.695541 3.229211 4.346847 0.000000 7.173574 4.658597 6.470195 4.943335 7.844078 3.435193 8.952057 3.949833 7.732456 2.173589 9.838653 3.438216 9.388904 5.464533 8.770600 1.095655 9.773894 2.179438 6.899992 6.938194 4.710040 4.689500 7.011014 2.488575 10.744646 4.344913 10.371639 9.589526 8.732193 5.953618 5.943430 5.958948 8.933710 0.000000 5.327270 6.464077 6.258198 7.015878 3.915656 7.400490 3.458404 7.234307 3.445351 8.661121 2.181898 8.407572 4.742812 6.091373 2.181076 9.651883 1.095205 9.544816 7.090053 5.969985 7.998869 7.301399 4.347304 9.009007 2.510607 8.559575 4.759237 5.434681 5.402212 6.062998 5.132134 6.445812 2.519288 10.634741 0.000000 8.216210 5.326125 7.629552 6.203567 8.491146 3.916380 9.583418 3.458296 8.012630 3.443042 10.161482 2.182119 10.319110 4.742196 8.729786 2.179360 9.788390 1.095032 8.328475 7.852820 6.191768 6.157541 7.257251 4.339376 11.077252 2.509297 11.226693 10.704361 9.768228 5.417899 5.416549 4.758102 8.620768 2.517873 10.460006 0.000000 0.8005382 0.2106565 0.1815429 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9300 LenP2D= 29911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.589243861879 -769.694657215538 -0.105413353660 -769.868709071562 -0.174051856023 -769.883656155338 -0.014947083777 -769.900024201393 -0.016368046055 -769.900664906936 -0.000640705543 -769.900672753490 -0.000007846554 -769.900684691607 -0.000011938117 -769.900691291528 -0.000006599921 -769.900691639966 -0.000000348438 -769.900691753243 -0.000000113277 -769.900691964887 -0.000000211645 -769.900691979467 -0.000000014580 -769.900691979897 -0.000000000430 -769.900691979948 -0.000000000051 -769.900691979928 0.000000000020 -769.900691980 16 7.668071754152e+02 -4.297513167826e+03 1.508489142590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96540400e-01 -3.17175811e-01 9.92462296e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005483198 -0.007740763 0.005158308 -0.003616649 -0.003450124 -0.000518589 -0.004227736 -0.015507986 0.010539896 0.001685044 -0.000423652 -0.011374794 -0.009869467 -0.001832012 0.009788660 0.001684753 0.004440928 -0.013963899 0.001601479 0.001218406 -0.002844745 0.002122965 -0.001566017 0.003698940 0.009173494 0.000078259 -0.007746038 0.000820693 -0.000992446 0.005657615 -0.004087651 0.003728502 0.000307171 0.005004509 0.003888259 -0.002367805 -0.002065614 -0.013223317 0.005895864 -0.008456913 -0.006663717 -0.008683323 0.003912819 0.005927909 -0.006744861 0.004392354 -0.000124520 0.010228690 -0.006725063 0.009784975 -0.000558088 0.008497242 0.007439451 -0.003225555 0.005875206 0.001293945 -0.004642455 0.004147265 0.000077570 0.000788951 0.000766100 -0.002488101 0.003893284 -0.001750600 -0.002858527 0.002786211 0.001040606 -0.000536194 -0.000352277 -0.001922550 -0.003206151 0.005400543 -0.004466868 0.000129091 0.002521294 0.000563455 0.001452286 -0.004484198 -0.005262961 0.002180086 0.000108841 0.000683396 0.000720171 0.000054292 0.000407426 0.000721160 0.005321690 -0.000633432 -0.000042776 0.000271325 -0.004051399 0.003312209 -0.001426257 0.003614428 0.002281810 -0.003129048 0.001840040 0.003105064 -0.003036133 0.002576725 0.000666192 0.003604980 -0.002430830 0.005139366 -0.001263291 0.004640931 0.003070662 0.000334801 0.015507986 0.004987941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.912910312809 -769.912955144604 -0.000044831795 -769.912955121835 0.000000022769 -769.912955224706 -0.000000102871 -769.912955253816 -0.000000029110 -769.912955255042 -0.000000001225 -769.912955255133 -0.000000000092 -769.912955255156 -0.000000000023 -769.912955255 8 7.659523255389e+02 -4.268274151739e+03 1.494449907003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794995 -18.786390 -9.965024 -9.964537 -9.961521 -9.954062 -9.912564 -9.905907 -9.905620 -9.905094 -9.901747 -9.898727 -9.897761 -9.895566 -9.893851 -9.892478 -9.885933 -9.881470 -0.972998 -0.958020 -0.776077 -0.768180 -0.717478 -0.697324 -0.688733 -0.668535 -0.653198 -0.615380 -0.609836 -0.591739 -0.544712 -0.529791 -0.524868 -0.517981 -0.484737 -0.474247 -0.435551 -0.432791 -0.424003 -0.416842 -0.409452 -0.397294 -0.387999 -0.381866 -0.372156 -0.365845 -0.364186 -0.359887 -0.355780 -0.340001 -0.334750 -0.321793 -0.320814 -0.314292 -0.310717 -0.305400 -0.297910 -0.283880 -0.277373 -0.274933 -0.263829 -0.219359 -0.211689 -0.192239 -0.184824 -0.033314 -0.026522 -0.024837 -0.018788 0.045255 0.050242 0.083132 0.087951 0.095396 0.103296 0.109786 0.111274 0.114438 0.121081 0.132648 0.136763 0.140552 0.147421 0.149595 0.153877 0.160151 0.167983 0.171460 0.173220 0.179225 0.181108 0.183855 0.189890 0.193059 0.204410 0.212842 0.231130 0.236580 0.242336 0.246659 0.253085 0.261064 0.264726 0.266470 0.279977 0.284027 0.287640 0.295940 0.302559 0.306692 0.311374 0.322157 0.324497 0.340935 0.355203 0.360148 0.362235 0.366310 0.376009 0.378779 0.383050 0.386517 0.389870 0.396604 0.398789 0.405148 0.411282 0.412455 0.418542 0.420194 0.423470 0.433206 0.447934 0.451126 0.457506 0.464661 0.470713 0.474443 0.493058 0.514617 0.517066 0.532738 0.541175 0.556704 0.575617 0.603840 0.615143 0.628235 0.631009 0.640533 0.651520 0.659561 0.664126 0.704305 0.723288 0.737179 0.749270 0.786055 0.828421 0.852323 0.863740 0.875251 0.897717 0.914453 0.923051 0.935801 0.942073 0.952386 0.955172 0.983045 0.991872 1.009649 1.017569 1.039565 1.056814 1.075185 1.083625 1.089040 1.101230 1.116683 1.142431 1.148376 1.159482 1.179027 1.206588 1.209282 1.218483 1.251177 1.263455 1.293389 1.325916 1.351136 1.371059 1.387909 1.471467 1.490897 1.800529 1.820896 22.291183 22.302664 22.481657 22.536075 22.548484 22.578953 22.591507 22.598004 22.644152 22.646794 22.660458 22.675296 22.694829 22.703493 22.784783 22.796492 41.563103 41.570103 29.116060 29.116303 15.958217 15.957842 15.955941 15.956055 15.955271 15.955344 15.954782 15.955814 15.955189 15.956031 15.955922 15.955252 15.954115 15.956077 15.955893 15.956189 2.484268 2.560849 1.532408 1.538930 1.613117 1.531701 1.550095 1.716201 1.715041 1.527122 1.519537 1.607802 1.507304 1.475345 1.500885 1.535489 1.351160 1.390827 1.231056 1.252388 1.278102 1.369849 1.402630 1.308839 1.270653 1.385217 1.273660 1.093068 1.157829 1.143315 1.276835 1.173538 1.178497 1.568194 1.220501 1.255325 1.500231 1.397441 1.426214 1.822312 1.537112 1.813013 1.839341 1.168460 1.176902 1.612142 1.659121 1.401871 1.419115 1.545256 1.563588 2.076004 1.968626 1.363160 1.178030 1.320731 1.724288 1.495093 1.374155 1.309098 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85940 0.94002 0.90913 1.13772 1.12712 1.17029 0.31964 0.30776 0.37822 1.13232 0.85937 0.94136 0.91263 1.10698 1.13718 1.18912 0.33123 0.30649 0.37424 1.17438 0.81411 0.74193 0.65609 0.80896 0.85640 0.93027 0.06490 0.13375 0.18319 1.17440 0.81414 0.74855 0.60588 0.91732 0.81928 0.85698 0.08974 0.09570 0.13082 1.17446 0.81386 0.77269 0.34881 0.84058 0.79281 0.89488 0.00481 0.10094 0.04673 1.17445 0.81388 0.77285 0.33370 0.78118 0.85595 0.89585 0.03215 0.02240 0.05807 1.17438 0.81399 0.75501 0.39235 0.85915 0.84301 0.88487 -0.04681 0.06131 -0.04774 1.17437 0.81399 0.75465 0.39676 0.90449 0.84573 0.83771 -0.06974 -0.00064 0.03051 1.17432 0.81409 0.75006 0.51979 0.90948 0.84372 0.88580 0.15170 0.18127 0.09499 1.17431 0.81414 0.74748 0.51857 0.89593 0.87947 0.86444 0.03243 0.21501 0.21651 1.17441 0.81407 0.75351 0.53848 0.87969 0.82868 0.89924 0.20674 0.17465 0.11785 1.17441 0.81406 0.75391 0.53949 0.89614 0.85996 0.85155 0.06068 0.21903 0.21896 1.17419 0.81432 0.72414 0.72073 0.92715 0.92789 0.87493 0.23270 0.22707 0.16275 1.17418 0.81429 0.72235 0.73885 0.90380 0.92306 0.90545 0.18011 0.22589 0.20903 1.17441 0.81412 0.75296 0.53839 0.86695 0.82737 0.91054 0.05725 0.15269 0.15781 1.17441 0.81413 0.75304 0.53810 0.90637 0.84816 0.84973 0.10871 0.09598 0.15437 1.17439 0.81418 0.75235 0.52001 0.87665 0.84355 0.89218 0.11701 0.20935 0.05290 1.17439 0.81418 0.75279 0.52042 0.91525 0.85558 0.84177 0.13537 0.13045 0.10516 0.51276 0.26206 0.50986 0.26956 0.51167 0.28351 0.50961 0.25946 0.51250 0.22012 0.51757 0.23813 0.51676 0.25317 0.51651 0.25153 0.51178 0.27626 0.50709 0.25820 0.50713 0.25556 0.50725 0.26723 0.50622 0.23913 0.51152 0.27204 0.51624 0.26048 0.51619 0.25954 0.51621 0.26016 0.51594 0.25797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281591 -0.290921 -0.363976 -0.252837 0.209423 0.259508 0.310461 0.312170 -0.325208 -0.358292 -0.387323 -0.388189 -0.785873 -0.797009 -0.252488 -0.242994 -0.252576 -0.245358 0.225172 0.220582 0.204812 0.230923 0.267386 0.244305 0.230068 0.231953 0.211967 0.234715 0.237309 0.225522 0.254644 0.216442 0.223275 0.224276 0.223635 0.226086 0.00000 4.10920169e-01 -6.13521656e-01 4.15034652e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0445 -1.5594 0.1055 1.8798 -103.8482 -99.8165 -103.3800 -3.1350 1.4134 -6.2791 -1.5000 2.5318 -1.0318 -3.1350 1.4134 -6.2791 -8.2890 -55.9523 26.0920 -2.2230 20.4259 38.1679 -13.9290 -2.6404 2.5039 -13.5531 -5823.7858 -986.8472 -1108.0173 -160.5849 407.5631 -134.3668 255.4402 410.7960 274.9079 -1142.6620 -1193.5870 -336.7636 22.4299 124.6975 -53.4334 0 -769.9129553 6.851E-9 3.394E-5 -1.1152009,1.8823021,-0.7671012,-2.3308119,1.0508187,-4.6683731 C01 [X(C16H18O2)] 0.4109202 -0.6135217 0.0415035 @ 0.000037691 0.000083219 -0.000018453 0.000051810 0.000127627 0.000012182 -0.000066658 -0.000059458 0.000004370 0.000085550 -0.000066950 -0.000005228 0.000017747 -0.000069712 0.000006115 -0.000093921 -0.000130534 0.000014238 -0.000083668 0.000028650 0.000028822 0.000029943 0.000060159 -0.000070572 0.000011864 -0.000003624 0.000044899 -0.000028359 0.000018100 -0.000015255 0.000037651 -0.000033839 0.000032173 -0.000058225 -0.000012507 -0.000009136 0.000007284 0.000011033 -0.000051015 0.000010202 -0.000041210 0.000022332 -0.000019198 0.000007527 -0.000015290 0.000025029 0.000016843 -0.000005299 0.000016791 0.000003156 -0.000038644 0.000027269 -0.000002333 0.000022620 -0.000006045 0.000010743 0.000006367 0.000028943 0.000004512 0.000004898 0.000013539 0.000033284 0.000005048 -0.000007435 0.000004993 0.000009227 0.000001784 -0.000017369 -0.000000028 -0.000014343 -0.000007396 0.000025421 -0.000016305 0.000003620 -0.000001646 0.000006818 0.000004556 -0.000014765 -0.000001784 0.000000290 0.000013777 0.000005052 -0.000005641 0.000015645 0.000008920 0.000007560 0.000020147 -0.000005997 -0.000000601 0.000001413 -0.000017333 -0.000003903 -0.000010377 0.000002151 0.000017040 -0.000013576 0.000001939 -0.000000782 -0.000004780 0.000000304 0.000003111 0.000004139 -0.000010300 -0.000000219 -0.000003634 0.000001289 0.000010051 -0.000016132 224.1699999999999 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278452 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13726.inp" -scrdir="/scratch/" chk=000278452-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 000278452 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000049 0.042756 0.014168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.662100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.9590011869 216 504 216 65 65 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144451 0.000000 1.468848 2.438857 0.000000 2.502817 1.467461 1.526944 0.000000 1.414924 3.514020 2.501096 3.436329 0.000000 4.418420 1.412249 3.759247 2.464710 4.768417 0.000000 2.387617 4.848445 3.741331 4.703958 1.425824 6.015143 0.000000 5.333583 2.393858 4.823798 3.740083 5.339949 1.425834 6.522997 0.000000 2.498659 3.204807 2.969915 3.658076 1.413370 4.391535 2.477102 4.645235 0.000000 5.122161 2.491952 4.389490 2.881190 5.747878 1.414926 6.936457 2.476760 5.608689 0.000000 3.683138 5.682373 4.914049 5.818117 2.429626 6.770976 1.413923 7.013880 2.820661 7.833839 0.000000 6.637805 3.685407 6.119314 4.892305 6.687022 2.428654 7.812771 1.412856 6.020437 2.817819 8.270717 0.000000 2.776049 5.670165 4.210834 5.181162 2.552035 6.799474 1.515075 7.506885 3.859756 7.488701 2.561999 8.742045 0.000000 5.258082 2.788866 4.919621 4.253902 4.888336 2.551671 6.010446 1.514842 3.876314 3.859841 6.240370 2.561093 7.217090 0.000000 3.767157 4.400261 4.374199 5.033942 2.440912 5.415930 2.852013 5.354701 1.414055 6.715845 2.440644 6.643482 4.366993 4.275689 0.000000 6.481127 3.764166 5.798872 4.295148 7.021115 2.444635 8.163733 2.854196 6.789897 1.414467 8.973572 2.440622 8.733773 4.368937 7.774823 0.000000 4.232529 5.516410 5.182842 5.970630 2.820470 6.532790 2.471369 6.521617 2.451029 7.755092 1.415513 7.763418 3.868005 5.501891 1.411220 8.817389 0.000000 7.141159 4.231492 6.541128 5.130194 7.431122 2.821373 8.556086 2.471934 6.969932 2.448479 9.173235 1.416058 9.303278 3.868281 7.749561 1.409921 8.826850 0.000000 2.043849 3.366471 1.105377 2.142917 3.279880 4.573267 4.311146 5.754461 3.946730 4.957360 5.581279 6.986103 4.459375 5.965147 5.316405 6.365436 6.010435 7.259895 0.000000 2.137673 2.590706 1.106320 2.181474 2.642734 3.966164 3.968279 4.821329 2.658348 4.808884 4.931588 6.175904 4.707843 4.667649 3.980371 6.176602 4.951947 6.762589 1.797368 0.000000 3.416327 2.117760 2.162125 1.111566 4.426900 2.770320 5.710933 4.100429 4.579590 2.843075 6.842389 5.107536 6.122763 4.783488 5.954039 4.195560 6.960831 5.162593 2.364198 2.612991 0.000000 2.626077 2.125859 2.168084 1.108372 3.670469 2.751116 4.728117 4.070090 4.158132 2.827324 5.915813 5.072718 4.965343 4.751591 5.488727 4.171333 6.250094 5.130332 2.580503 3.084335 1.806579 0.000000 2.770695 2.418953 2.683220 3.102254 2.180756 3.601264 3.464661 3.846423 1.092656 4.875033 3.912100 5.250331 4.731248 3.123994 2.178170 6.043778 3.439747 6.204944 3.731855 2.187037 3.895147 3.808733 0.000000 4.869196 2.773014 4.073248 2.564334 5.737233 2.190586 6.893828 3.471298 5.832042 1.093730 7.942646 3.911495 7.253115 4.741082 7.064865 2.170767 8.033851 3.433707 4.421744 4.657662 2.329771 2.331342 5.166295 0.000000 4.549490 6.718205 5.864655 6.788909 3.422401 7.775072 2.163677 8.013383 3.917485 8.790297 1.096828 9.229623 2.758241 7.247918 3.434838 9.908295 2.179313 10.111708 6.441367 5.943322 7.819663 6.793726 5.008789 8.868878 0.000000 7.434668 4.554184 6.986217 5.857255 7.316766 3.421336 8.386586 2.162547 6.510589 3.914393 8.683581 1.096577 9.412794 2.757366 6.930687 3.433668 8.036619 2.178655 7.907190 6.948138 6.114629 6.076126 5.773202 5.008064 9.618835 0.000000 3.867050 6.699211 5.299651 6.273111 3.467880 7.797744 2.169811 8.423623 4.645824 8.507232 2.664277 9.635839 1.103470 8.050448 4.879959 9.714378 4.077366 10.233155 5.530592 5.738705 7.224845 6.031250 5.608597 8.298418 2.398215 10.250482 0.000000 2.702107 5.823002 3.959938 5.113762 2.845237 7.041679 2.173494 7.882224 4.194337 7.663058 3.312293 9.157920 1.105438 7.654690 4.871062 8.979898 4.525393 9.659945 3.955257 4.451883 5.922526 4.975855 4.951682 7.307057 3.561273 9.895343 1.794832 0.000000 2.788401 5.449127 4.198134 4.893503 2.888458 6.434190 2.175163 7.214092 4.220519 6.966332 3.279476 8.356068 1.105779 7.120007 4.873328 8.153623 4.504467 8.787484 4.436587 4.905146 5.845421 4.454493 4.969301 6.682854 3.505406 9.075796 1.792421 1.768910 0.000000 5.145893 2.763700 4.623734 4.152820 4.785312 2.871997 6.008343 2.175100 3.651456 4.214374 6.255912 3.293588 7.267562 1.106488 4.100730 4.878637 5.453744 4.516114 5.632046 4.147104 4.563809 4.876408 2.732154 4.980491 7.312045 3.528673 8.132393 7.579219 7.300631 0.000000 4.628210 2.757359 4.587010 4.120165 4.078531 2.862241 5.071989 2.173266 3.102549 4.202507 5.228940 3.295272 6.304318 1.105597 3.406890 4.870052 4.527187 4.513371 5.680147 4.419079 4.871099 4.503064 2.600136 4.965536 6.206485 3.534722 7.078521 6.835470 6.226308 1.772864 0.000000 6.295896 3.880168 6.012948 5.346646 5.811339 3.468073 6.835520 2.169677 4.718317 4.645625 6.894462 2.663463 8.094289 1.103243 4.854684 4.881381 6.018748 4.077458 7.063472 5.720490 5.843293 5.804967 4.051017 5.616365 7.851894 2.396930 8.860733 8.600331 8.009672 1.791434 1.793295 0.000000 4.663474 4.691381 5.038842 5.551617 3.431674 5.559342 3.948018 5.248120 2.172471 6.937084 3.438267 6.466044 5.462954 3.956951 1.096057 7.887410 2.180415 7.690455 6.022506 4.492023 6.385680 6.110888 2.499958 7.416918 4.346303 6.605386 5.958053 5.946966 5.946300 3.695541 3.229211 4.346847 0.000000 7.173573 4.658598 6.470195 4.943335 7.844079 3.435192 8.952056 3.949833 7.732456 2.173589 9.838652 3.438216 9.388903 5.464533 8.770600 1.095654 9.773894 2.179437 6.899991 6.938194 4.710040 4.689500 7.011014 2.488575 10.744646 4.344912 10.371639 9.589526 8.732193 5.953618 5.943430 5.958948 8.933710 0.000000 5.327271 6.464077 6.258198 7.015878 3.915657 7.400490 3.458404 7.234307 3.445351 8.661121 2.181898 8.407572 4.742812 6.091373 2.181076 9.651882 1.095205 9.544816 7.090053 5.969985 7.998869 7.301400 4.347303 9.009008 2.510607 8.559575 4.759237 5.434682 5.402212 6.062998 5.132134 6.445811 2.519288 10.634740 0.000000 8.216210 5.326125 7.629551 6.203567 8.491147 3.916381 9.583418 3.458296 8.012630 3.443042 10.161481 2.182119 10.319110 4.742196 8.729786 2.179360 9.788390 1.095032 8.328474 7.852820 6.191768 6.157542 7.257251 4.339376 11.077252 2.509297 11.226693 10.704361 9.768228 5.417899 5.416549 4.758102 8.620768 2.517873 10.460006 0.000000 C16H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s11s15;s12s16;s3;s3;s4;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8005382 0.2106565 0.1815429 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= 10440 NPrTT= 53082 LenC2= 9300 LenP2D= 29911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.620447666088 -769.717226868314 -0.096779202225 -769.881906392824 -0.164679524510 -769.895340073067 -0.013433680243 -769.911932106698 -0.016592033631 -769.912778961592 -0.000846854894 -769.912790206266 -0.000011244674 -769.912801950929 -0.000011744663 -769.912981857680 -0.000179906751 -769.912981925742 -0.000000068062 -769.912982205925 -0.000000280182 -769.912982313956 -0.000000108032 -769.912982328635 -0.000000014679 -769.912982329299 -0.000000000663 -769.912982329354 -0.000000000055 -769.912982329335 0.000000000018 -769.912982329 16 7.659521479995e+02 -4.268273901365e+03 1.494449769850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754437. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.86D+02 7.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 9.14D+01 1.74D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 5.07D-01 7.27D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.19D-04 6.70D-04. 66 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.21D-08 9.20D-06. 4 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.03D-12 7.90D-08. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 6.32D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.844 -7.116 197.770 -1.281 -5.683 112.725 355.062 -16.366 394.915 -3.624 -19.623 196.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2523.500S 2018-03-25T12:21:30.000+02:00 -18.79498 -18.78640 -9.96502 -9.96454 -9.96151 -9.95409 -9.91255 -9.90591 -9.90562 -9.90509 -9.90174 -9.89872 -9.89777 -9.89558 -9.89387 -9.89249 -9.88594 -9.88148 -0.97299 -0.95802 -0.77607 -0.76819 -0.71748 -0.69732 -0.68874 -0.66853 -0.65320 -0.61538 -0.60984 -0.59174 -0.54471 -0.52979 -0.52487 -0.51799 -0.48473 -0.47425 -0.43555 -0.43279 -0.42401 -0.41684 -0.40945 -0.39730 -0.38800 -0.38187 -0.37216 -0.36585 -0.36419 -0.35989 -0.35578 -0.34000 -0.33475 -0.32179 -0.32082 -0.31430 -0.31072 -0.30540 -0.29791 -0.28388 -0.27737 -0.27494 -0.26384 -0.21935 -0.21169 -0.19223 -0.18483 -0.03331 -0.02653 -0.02484 -0.01879 0.04526 0.05024 0.08312 0.08794 0.09539 0.10329 0.10978 0.11126 0.11443 0.12108 0.13264 0.13676 0.14054 0.14741 0.14959 0.15387 0.16015 0.16798 0.17145 0.17322 0.17922 0.18110 0.18385 0.18987 0.19305 0.20441 0.21281 0.23113 0.23656 0.24233 0.24663 0.25308 0.26105 0.26471 0.26646 0.27995 0.28400 0.28762 0.29592 0.30251 0.30668 0.31137 0.32215 0.32446 0.34094 0.35521 0.36014 0.36225 0.36631 0.37600 0.37879 0.38308 0.38652 0.38994 0.39663 0.39882 0.40516 0.41124 0.41240 0.41844 0.42018 0.42346 0.43318 0.44794 0.45113 0.45754 0.46467 0.47073 0.47444 0.49309 0.51461 0.51705 0.53275 0.54120 0.55672 0.57562 0.60388 0.61515 0.62828 0.63102 0.64060 0.65155 0.65959 0.66412 0.70431 0.72327 0.73725 0.74927 0.78606 0.82842 0.85233 0.86372 0.87523 0.89771 0.91445 0.92306 0.93579 0.94206 0.95238 0.95515 0.98305 0.99187 1.00967 1.01757 1.03959 1.05679 1.07520 1.08361 1.08903 1.10124 1.11668 1.14240 1.14835 1.15945 1.17908 1.20656 1.20927 1.21848 1.25121 1.26343 1.29339 1.32594 1.35114 1.37103 1.38791 1.47150 1.49090 1.80055 1.82089 22.29118 22.30266 22.48166 22.53608 22.54847 22.57896 22.59150 22.59800 22.64414 22.64680 22.66046 22.67529 22.69484 22.70348 22.78479 22.79648 41.56311 41.57009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281575 -0.290876 -0.363882 -0.252848 0.209255 0.259413 0.310305 0.312263 -0.324893 -0.358195 -0.387330 -0.388271 -0.785899 -0.797066 -0.252573 -0.243048 -0.252528 -0.245347 0.225162 0.220559 0.204832 0.230923 0.267323 0.244314 0.230055 0.231956 0.211971 0.234726 0.237313 0.225531 0.254650 0.216444 0.223326 0.224312 0.223622 0.226076 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 O O C C C C C C C C C C C C C C C C -0.281575 -0.290876 0.081839 0.182907 0.209255 0.259413 0.310305 0.312263 -0.057570 -0.113881 -0.157275 -0.156315 -0.101889 -0.100441 -0.029247 -0.018735 -0.028906 -0.019272 0.00000 3.51210518e-01 -5.35437019e-01 -3.69738308e-01 2.18844372e+02 -7.11586835e+00 1.97769801e+02 -1.28114823e+00 -5.68323469e+00 1.12725040e+02 -4.7872 -0.0007 -0.0003 0.0007 0.9349 10.2410 21.8506 25.3203 45.0931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7039 25.3183 45.0347 65.4547 105.5654 112.8859 127.2542 157.7971 171.8756 178.0677 186.3838 252.7033 269.4799 281.7879 297.8789 327.7358 418.2031 443.5081 446.4202 468.5829 485.9510 495.8277 529.0005 540.5844 542.9859 575.0802 600.4386 712.7403 717.2523 718.2230 742.5882 756.0094 757.4396 795.3223 801.4958 845.6053 851.6399 889.6483 911.3997 927.6728 928.5325 970.6152 972.5428 984.2363 984.9519 1025.8179 1041.3311 1045.6946 1047.2476 1049.8610 1050.7490 1103.7870 1116.3907 1118.0780 1170.6651 1172.2900 1182.1686 1191.0887 1218.5638 1229.6753 1234.7817 1282.4623 1288.4173 1289.9555 1368.0637 1370.7776 1382.4882 1390.0660 1399.6214 1400.7985 1428.8301 1430.1524 1455.9694 1456.3478 1459.1096 1460.0584 1476.0737 1478.6659 1487.8821 1490.1256 1594.8900 1597.6310 1607.9585 1609.7723 2948.9686 2977.7243 2981.8404 3001.3830 3024.7275 3055.3060 3059.8140 3068.6620 3089.3918 3089.4831 3120.8877 3123.6909 3131.4839 3134.7295 3155.5292 3157.6587 3169.3315 3179.5673 4.1985 3.9080 4.4472 4.2694 1.2465 3.2639 2.9082 1.1387 3.2510 3.5175 3.1699 3.2335 3.9847 3.4017 3.2591 2.4908 3.2887 2.8826 3.0020 3.5523 4.4556 4.2086 3.8552 3.4920 3.5059 5.7269 5.8959 3.6417 2.6587 2.8283 4.0639 1.4657 1.4028 4.4780 4.4577 1.3563 1.3276 3.2453 2.8463 1.3888 1.3624 1.3074 1.3135 1.5962 1.5793 2.7613 2.6647 1.5581 1.5353 2.0867 2.1638 2.4706 1.9841 1.9391 1.2680 1.1350 1.7771 2.2225 1.1708 2.8224 2.5979 1.2302 1.4182 1.3579 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