Gaussian 09 GINC-KIMIK2070 CBGUSER 000108444 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12864.inp" -scrdir="/scratch/" chk=000108444.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108444 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 16 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 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 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 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 (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 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 3 7 14 5 15 16 5 6 17 18 10 19 20 8 9 11 21 12 22 23 24 13 25 13 26 27 1.4377 1.4315 1.5371 1.5133 1.0992 1.5059 1.0966 1.098 1.5046 1.5259 1.097 1.0955 1.3397 1.0946 1.0969 1.395 1.395 1.3949 1.0867 1.3949 1.0866 1.0847 1.0848 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 7 2 2 2 5 5 15 5 5 5 6 6 17 3 3 4 1 1 1 4 4 19 2 2 8 7 7 11 7 7 12 5 5 23 8 8 13 9 9 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 3 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 4 10 10 4 19 20 19 20 20 8 9 9 11 21 21 12 22 22 23 24 24 13 25 25 13 26 26 12 27 27 111.9057 110.3152 108.792 107.479 111.3085 110.4682 108.3691 109.3162 110.4488 110.2773 111.6377 107.9682 107.1422 109.4437 108.2256 112.0028 109.5262 109.9032 107.6849 113.7617 123.1023 123.1209 110.8099 107.5326 109.4308 109.7515 111.6726 107.501 120.0256 120.0109 119.9635 120.0253 120.6609 119.3137 120.0193 121.4567 118.5191 121.2606 121.2515 117.4878 119.9953 120.0072 119.9975 119.9919 120.0231 119.9846 120.0047 120.002 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 1 7 7 7 14 14 14 1 1 3 3 14 14 2 2 15 15 16 16 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 3 3 4 4 2 2 9 9 2 2 8 8 7 7 21 21 7 7 22 22 8 8 25 25 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 7 14 4 19 20 5 15 16 5 15 16 5 15 16 8 9 8 9 8 9 4 10 4 10 4 10 3 10 3 10 3 10 1 19 20 1 19 20 1 19 20 23 24 23 24 11 21 11 21 12 22 12 22 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 62.1456 -175.4913 -58.3526 -62.379 177.6733 61.1946 -54.7813 -177.9909 63.7728 -175.6523 61.138 -57.0982 63.9071 -59.3026 -177.5388 148.2198 -31.7588 -90.0198 90.0016 31.6498 -148.3289 50.9181 -127.7052 173.4195 -5.2038 -69.0647 112.3121 -50.9114 127.7116 68.3906 -112.9864 -173.0541 5.5689 54.9498 173.5624 -67.3257 -63.5466 55.066 174.1779 178.3416 -63.0457 56.0662 -0.7848 179.2886 -179.2802 0.7931 -179.9765 0.1468 0.0022 -179.8745 179.9813 -0.8364 0.0026 179.1849 -0.0047 -179.9578 179.8736 -0.0794 -0.0049 179.8049 -179.211 0.5988 0.0025 -179.936 179.9555 0.0171 0.0024 179.9408 -179.8076 0.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5336 LenP2D= 18435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00650 0.00835 0.01196 0.01559 0.01761 0.02136 0.02155 0.02156 0.02157 0.02158 0.02167 0.02175 0.02202 0.02884 0.02941 0.03327 0.04011 0.04942 0.05007 0.05342 0.05576 0.06039 0.06347 0.08334 0.08711 0.08915 0.09228 0.10039 0.11585 0.12121 0.14527 0.15702 0.15959 0.15990 0.16000 0.16001 0.16004 0.16055 0.17240 0.19961 0.21991 0.22006 0.22385 0.23801 0.24212 0.24720 0.25123 0.28596 0.29151 0.31032 0.31569 0.33648 0.33927 0.33940 0.34061 0.34125 0.34185 0.34267 0.35154 0.35209 0.35261 0.35266 0.35279 0.35398 0.35442 0.38413 0.38951 0.42236 0.42656 0.46047 0.46443 0.46574 0.49164 0.60353 RFO step: Lambda=-1.19229391D-08. 1 2 0.00102181 0.00000049 0.00000030 0.00000002 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 A48 A49 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 2.78967 2.77995 2.95573 2.86992 2.10556 2.87282 2.08837 2.09518 2.87375 2.92891 2.09538 2.08986 2.56703 2.08354 2.10170 2.67758 2.67678 2.66998 2.07457 2.67029 2.06768 2.07243 2.07242 2.67284 2.07107 2.67298 2.07134 2.07100 1.94425 1.91462 1.89014 1.89759 1.95491 1.88756 1.91837 1.93390 1.91074 1.86763 1.94442 1.92478 1.88001 1.91799 1.91548 1.94437 1.88490 1.91651 1.88335 1.97702 2.15100 2.15451 1.94527 1.83391 1.91284 1.94732 1.91768 1.90488 2.09023 2.11168 2.08051 2.10453 2.08990 2.08873 2.09866 2.07461 2.10965 2.12135 2.12336 2.03842 2.09486 2.09247 2.09582 2.10074 2.09021 2.09223 2.08703 2.09728 2.09885 1.05609 -3.08869 -1.00479 -1.06996 3.10140 1.05669 -0.95858 -3.10999 1.14043 -3.05805 1.07373 -0.95904 1.10853 -1.04288 -3.07565 2.68261 -0.50144 -1.48691 1.61222 0.61185 -2.57221 0.89695 -2.20678 3.02880 -0.07492 -1.16766 2.01180 -0.88454 2.21910 1.18578 -1.99377 -3.01265 0.09099 0.95619 3.00038 -1.16766 -1.13287 0.91131 3.02646 3.10080 -1.13820 0.97695 -0.02385 3.12918 -3.12375 0.02928 3.09168 -0.05734 -0.00821 3.12596 -3.09587 0.07050 0.00349 -3.11333 0.00505 3.13864 -3.12912 0.00447 0.00438 -3.13379 3.12070 -0.01748 0.00286 3.13691 -3.13071 0.00334 -0.00757 3.14157 3.13060 -0.00344 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00014 0.00001 0.00001 0.00008 0.00004 0.00003 0.00003 0.00001 0.00008 0.00003 0.00001 -0.00001 0.00000 0.00007 0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00010 0.00008 0.00000 0.00002 -0.00003 -0.00007 0.00000 0.00007 -0.00003 0.00005 -0.00007 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00003 0.00004 -0.00002 0.00005 0.00000 -0.00010 0.00004 -0.00009 0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00001 0.00002 -0.00018 -0.00016 -0.00015 0.00007 0.00006 0.00000 0.00023 0.00029 0.00026 0.00019 0.00025 0.00022 0.00025 0.00031 0.00029 0.00138 0.00135 0.00147 0.00143 0.00136 0.00133 -0.00016 -0.00033 -0.00020 -0.00037 -0.00024 -0.00042 0.00008 0.00025 0.00007 0.00025 0.00012 0.00029 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 0.00013 0.00018 -0.00006 -0.00001 -0.00006 -0.00019 -0.00003 -0.00016 0.00009 0.00014 0.00006 0.00011 -0.00003 -0.00002 0.00010 0.00011 -0.00003 -0.00010 -0.00008 -0.00016 0.00006 0.00004 0.00005 0.00004 -0.00003 -0.00002 0.00004 0.00006 -0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00008 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00007 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00006 0.00004 0.00007 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00024 0.00029 0.00027 0.00032 0.00024 0.00028 -0.00014 -0.00008 -0.00015 -0.00009 -0.00016 -0.00010 0.00015 0.00009 0.00020 0.00014 0.00021 0.00015 -0.00009 -0.00002 -0.00005 -0.00013 -0.00006 -0.00009 -0.00010 -0.00003 -0.00006 0.00012 -0.00015 0.00018 -0.00009 0.00002 0.00007 -0.00003 0.00003 0.00001 -0.00010 0.00005 -0.00006 -0.00001 0.00001 -0.00007 -0.00004 -0.00003 0.00003 0.00008 0.00014 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00020 -0.00016 0.00004 0.00001 0.00006 0.00002 0.00001 0.00001 -0.00001 0.00009 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00011 0.00009 0.00007 -0.00001 -0.00007 -0.00009 0.00001 0.00009 -0.00007 0.00006 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00010 0.00003 0.00005 -0.00006 0.00002 0.00006 0.00005 0.00003 -0.00004 -0.00015 0.00006 -0.00010 0.00011 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00011 0.00012 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00017 -0.00016 -0.00011 0.00008 0.00006 -0.00005 0.00029 0.00033 0.00033 0.00019 0.00023 0.00023 0.00027 0.00032 0.00032 0.00163 0.00164 0.00174 0.00175 0.00160 0.00160 -0.00030 -0.00041 -0.00035 -0.00046 -0.00040 -0.00052 0.00023 0.00034 0.00027 0.00038 0.00033 0.00044 -0.00012 -0.00004 -0.00009 -0.00015 -0.00008 -0.00013 -0.00015 -0.00008 -0.00013 0.00025 0.00002 0.00013 -0.00010 -0.00005 -0.00012 -0.00006 -0.00013 0.00010 0.00004 0.00011 0.00005 -0.00004 0.00000 0.00003 0.00007 -0.00006 -0.00007 0.00000 -0.00002 0.00009 0.00006 0.00005 0.00003 -0.00004 -0.00002 -0.00003 0.00000 2.78947 2.77979 2.95577 2.86993 2.10561 2.87283 2.08839 2.09520 2.87374 2.92900 2.09539 2.08986 2.56701 2.08354 2.10173 2.67762 2.67677 2.66994 2.07458 2.67029 2.06767 2.07243 2.07243 2.67286 2.07108 2.67295 2.07135 2.07100 1.94436 1.91471 1.89021 1.89758 1.95484 1.88747 1.91838 1.93400 1.91067 1.86768 1.94438 1.92474 1.88001 1.91801 1.91549 1.94438 1.88492 1.91642 1.88338 1.97707 2.15093 2.15452 1.94533 1.83396 1.91287 1.94729 1.91753 1.90493 2.09013 2.11179 2.08050 2.10453 2.08989 2.08873 2.09865 2.07449 2.10977 2.12136 2.12336 2.03841 2.09486 2.09246 2.09583 2.10076 2.09016 2.09226 2.08702 2.09728 2.09887 1.05592 -3.08885 -1.00491 -1.06988 3.10146 1.05665 -0.95829 -3.10966 1.14076 -3.05786 1.07396 -0.95881 1.10880 -1.04257 -3.07533 2.68424 -0.49980 -1.48517 1.61397 0.61344 -2.57061 0.89665 -2.20719 3.02845 -0.07539 -1.16807 2.01128 -0.88431 2.21943 1.18606 -1.99338 -3.01232 0.09143 0.95608 3.00033 -1.16775 -1.13302 0.91124 3.02633 3.10065 -1.13828 0.97682 -0.02359 3.12921 -3.12362 0.02918 3.09163 -0.05746 -0.00827 3.12583 -3.09577 0.07054 0.00360 -3.11328 0.00501 3.13864 -3.12909 0.00454 0.00432 -3.13386 3.12069 -0.01749 0.00295 3.13698 -3.13066 0.00337 -0.00761 3.14156 3.13057 -0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.003772 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.821208e-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 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 3 7 14 5 15 16 5 6 17 18 10 19 20 8 9 11 21 12 22 23 24 13 25 13 26 27 1.4762 1.4711 1.5641 1.5187 1.1142 1.5202 1.1051 1.1087 1.5207 1.5499 1.1088 1.1059 1.3584 1.1026 1.1122 1.4169 1.4165 1.4129 1.0978 1.4131 1.0942 1.0967 1.0967 1.4144 1.096 1.4145 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 7 2 2 2 5 5 15 5 5 5 6 6 17 3 3 4 1 1 1 4 4 19 2 2 8 7 7 11 7 7 12 5 5 23 8 8 13 9 9 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 3 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 4 10 10 4 19 20 19 20 20 8 9 9 11 21 21 12 22 22 23 24 24 13 25 25 13 26 26 12 27 27 111.3972 109.6997 108.2971 108.7241 112.008 108.149 109.9144 110.8046 109.4775 107.0072 111.4072 110.2818 107.7164 109.8926 109.7489 111.4039 107.9968 109.8081 107.9078 113.275 123.243 123.4442 111.4557 105.0753 109.5979 111.5734 109.8748 109.1415 119.7611 120.9906 119.2043 120.5807 119.7426 119.6753 120.2446 118.8661 120.8738 121.5446 121.6595 116.7928 120.0268 119.8898 120.0818 120.3634 119.7603 119.8759 119.5779 120.1655 120.2552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 1 1 7 7 7 14 14 14 1 1 3 3 14 14 2 2 15 15 16 16 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 3 3 4 4 2 2 9 9 2 2 8 8 7 7 21 21 7 7 22 22 8 8 25 25 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 7 14 4 19 20 5 15 16 5 15 16 5 15 16 8 9 8 9 8 9 4 10 4 10 4 10 3 10 3 10 3 10 1 19 20 1 19 20 1 19 20 23 24 23 24 11 21 11 21 12 22 12 22 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 60.5095 -176.9688 -57.5704 -61.3042 177.6974 60.544 -54.9226 -178.1892 65.3417 -175.2133 61.5202 -54.949 63.5139 -59.7526 -176.2218 153.7025 -28.7305 -85.1934 92.3735 35.0562 -147.3768 51.3912 -126.4391 173.5376 -4.2927 -66.9022 115.2675 -50.6805 127.1448 67.9403 -114.2344 -172.6119 5.2134 54.7859 171.9088 -66.9019 -64.9086 52.2144 173.4036 177.6628 -65.2143 55.975 -1.3664 179.289 -178.9776 1.6778 177.1402 -3.2852 -0.4704 179.1043 -177.3802 4.0392 0.2001 -178.3805 0.2896 179.8311 -179.2854 0.2561 0.251 -179.5532 178.8028 -1.0014 0.1641 179.732 -179.3765 0.1914 -0.4335 179.999 179.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437704 0.000000 2.442152 1.537090 0.000000 2.435044 2.889537 2.521404 0.000000 2.837346 2.482303 1.505932 1.504570 0.000000 1.431467 2.377332 2.886149 1.525891 2.473971 0.000000 2.399755 1.513311 2.518593 4.287264 3.832244 3.695657 0.000000 3.641295 2.519696 3.344109 5.385424 4.677806 4.814324 1.395008 0.000000 2.768945 2.519527 3.343767 4.797401 4.621492 4.186364 1.395028 2.415798 0.000000 4.111958 3.591080 2.503296 2.502298 1.339749 3.582891 4.887901 5.493091 5.810113 0.000000 4.760769 3.803090 4.566982 6.652297 5.978630 6.046495 2.416398 1.394853 2.789712 6.805500 0.000000 4.131896 3.802964 4.566692 6.185854 5.934647 5.559474 2.416369 2.789611 1.394883 7.063863 2.415995 0.000000 4.956937 4.303444 5.068757 6.991661 6.512460 6.358027 2.790133 2.415754 2.416010 7.495040 1.394686 1.394999 0.000000 2.055362 1.099187 2.180020 3.249299 2.765363 2.588564 2.132305 2.635139 3.351567 3.605978 4.003048 4.507085 4.765335 0.000000 3.390590 2.177860 1.096637 3.472343 2.165260 3.865811 2.783266 3.156302 3.782549 2.645774 4.328554 4.804339 5.029421 2.519340 0.000000 2.737162 2.176721 1.098017 2.822446 2.119828 3.327733 2.749496 3.735538 3.126270 3.142941 4.749814 4.287098 4.977205 3.088663 1.765806 0.000000 2.718852 3.324418 2.819911 1.096995 2.121214 2.156548 4.503488 5.728610 4.718386 3.148456 6.879600 6.064162 7.021888 3.957102 3.828159 2.678908 0.000000 3.376763 3.866255 3.474199 1.095504 2.167697 2.160236 5.317491 6.353523 5.872070 2.651217 7.658716 7.264257 8.053333 4.029610 4.308025 3.831249 1.770219 0.000000 2.047299 3.306077 3.871999 2.157668 3.423914 1.094647 4.444393 5.637450 4.675903 4.499951 6.776065 5.999815 6.929870 3.565823 4.899197 4.131914 2.455453 2.511508 0.000000 2.072904 2.638430 3.300771 2.183511 2.801904 1.096884 3.992917 4.876299 4.732444 3.640915 6.169250 6.056202 6.671468 2.366382 4.090676 4.005468 3.079621 2.497170 1.767360 0.000000 4.009895 2.732353 3.420476 5.453756 4.583165 4.950244 2.161771 1.086741 3.405161 5.178288 2.147303 3.876296 3.395919 2.451917 3.019057 4.063854 5.968950 6.317379 5.873364 4.805205 0.000000 2.487676 2.745929 3.428485 4.378785 4.491057 3.814155 2.169975 3.410141 1.086571 5.772985 3.875965 2.138603 3.390478 3.711521 4.113390 3.013095 4.108452 5.436267 4.115453 4.559145 4.317975 0.000000 4.751137 3.931205 2.745540 3.494044 2.116531 4.449359 5.026297 5.388572 6.045288 1.084687 6.639620 7.182860 7.440531 3.879452 2.430867 3.403329 4.073968 3.732891 5.437275 4.439860 4.955012 6.169048 0.000000 4.748602 4.456440 3.495219 2.744920 2.116520 3.922300 5.841141 6.491961 6.726843 1.084784 7.829060 8.024901 8.509968 4.395777 3.727722 4.069043 3.411048 2.437641 4.686399 3.899745 6.150331 6.596538 1.854587 0.000000 5.719693 4.672566 5.369587 7.531985 6.749278 6.941315 3.400636 2.154213 3.875847 7.443844 1.086135 3.400255 2.153960 4.701104 4.966647 5.634371 7.829189 8.501602 7.713025 6.954843 2.470108 4.962071 7.157224 8.470397 0.000000 4.772186 4.672534 5.368662 6.788280 6.679575 6.175396 3.400673 3.875679 2.154356 7.859849 3.400057 1.086071 2.154051 5.452851 5.691034 4.929597 6.520870 7.861895 6.470091 6.776528 4.962356 2.457145 8.035606 8.789996 4.296965 0.000000 6.008828 5.389593 6.118157 8.060174 7.577123 7.419973 3.876282 3.400082 3.400264 8.541048 2.154019 2.154207 1.086150 5.830090 6.027669 5.973212 8.050700 9.127182 7.952423 7.735722 4.291035 4.283341 8.442942 9.567429 2.480821 2.480747 0.000000 1.9630247 0.4479171 0.4008953 -9.89782 -9.89738 -9.89648 -9.89601 -9.89580 -9.89538 -9.89163 -9.88131 -0.95619 -0.78300 -0.74829 -0.71958 -0.67512 -0.66670 -0.63555 -0.58788 -0.56281 -0.54243 -0.51774 -0.48252 -0.46116 -0.43891 -0.42808 -0.41432 -0.40959 -0.39315 -0.38811 -0.38324 -0.36956 -0.35989 -0.34508 -0.33800 -0.32448 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13230 0.85942 0.93801 0.91562 1.04476 1.06340 1.33797 0.23626 0.26928 0.46054 1.17437 0.81393 0.74153 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0.26259 0.51533 0.26711 0.52097 0.25217 0.52023 0.28416 0.52109 0.24129 0.51690 0.21785 0.51888 0.25212 0.51886 0.25197 0.52098 0.24963 0.52104 0.24987 0.52080 0.24794 0.9986 -0.6413 -0.0520 1.1880 -69.5473 -75.9966 -77.9354 3.9804 -2.5731 4.2247 4.9458 -1.5035 -3.4423 3.9804 -2.5731 4.2247 -28.5071 -0.8432 -2.0826 -4.3800 11.6588 -1.3847 -5.7253 5.1192 0.0661 -10.7312 -2775.6366 -596.3886 -271.3776 55.3861 -45.6403 7.8375 4.2242 -1.4425 1.7903 -580.4009 -574.1113 -144.9676 28.9996 0.7238 9.5371 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 0 160.12779999999998 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476228 0.000000 2.486432 1.564105 0.000000 2.496863 2.950392 2.539825 0.000000 2.906858 2.539019 1.520228 1.520722 0.000000 1.471087 2.434734 2.917389 1.549911 2.513719 0.000000 2.427627 1.518696 2.556003 4.347205 3.890488 3.754765 0.000000 3.712193 2.539759 3.347037 5.450924 4.715275 4.913945 1.416912 0.000000 2.793983 2.555033 3.428665 4.884804 4.719965 4.250311 1.416491 2.443902 0.000000 4.195361 3.654690 2.533875 2.536706 1.358414 3.636722 4.955880 5.527551 5.923824 0.000000 4.851497 3.843268 4.582254 6.732915 6.026043 6.169184 2.457823 1.412893 2.826953 6.845740 0.000000 4.187504 3.850923 4.642022 6.282488 6.029633 5.652372 2.453474 2.819631 1.413057 7.170054 2.444660 0.000000 5.045767 4.359321 5.119965 7.090357 6.590452 6.482358 2.841535 2.448842 2.453192 7.573769 1.414404 1.414482 0.000000 2.115831 1.114213 2.184854 3.300500 2.794012 2.656909 2.168100 2.696082 3.408634 3.629706 4.086270 4.585145 4.860904 0.000000 3.437686 2.195546 1.105120 3.498502 2.181465 3.906308 2.815581 3.128823 3.867152 2.671643 4.310317 4.873285 5.059798 2.508388 0.000000 2.742128 2.165674 1.108724 2.858410 2.169997 3.347113 2.726039 3.673733 3.155118 3.224806 4.690605 4.296917 4.951657 3.079391 1.787812 0.000000 2.769457 3.390166 2.859226 1.108830 2.163711 2.166492 4.565214 5.789595 4.807935 3.214971 6.951544 6.157443 7.111588 4.017093 3.877805 2.733916 0.000000 3.445156 3.933025 3.498290 1.105907 2.182457 2.187908 5.385584 6.429675 5.967402 2.676788 7.751097 7.371372 8.164079 4.083148 4.337580 3.883479 1.790713 0.000000 2.055103 3.349685 3.904300 2.207838 3.480496 1.102562 4.481035 5.725911 4.703545 4.578909 6.887679 6.061545 7.034170 3.632606 4.941220 4.145887 2.473612 2.582372 0.000000 2.120984 2.692188 3.321356 2.193443 2.818781 1.112171 4.061154 4.995929 4.805465 3.661513 6.317527 6.165316 6.819666 2.429468 4.117733 4.022452 3.090816 2.502282 1.804644 0.000000 4.078383 2.740602 3.397037 5.502705 4.594855 5.043131 2.180878 1.097816 3.439610 5.179698 2.176537 3.917384 3.441387 2.494145 2.953918 3.992823 6.015814 6.375949 5.963354 4.917844 0.000000 2.432305 2.749391 3.529034 4.445552 4.592140 3.806291 2.167972 3.430159 1.094168 5.896827 3.920878 2.186484 3.449184 3.718270 4.224102 3.101081 4.197223 5.506439 4.058234 4.549152 4.336236 0.000000 4.840100 3.994405 2.786090 3.539721 2.146336 4.513741 5.096163 5.407492 6.166075 1.096680 6.659340 7.289794 7.507619 3.896212 2.463839 3.495868 4.153637 3.770389 5.522789 4.471292 4.933412 6.311163 0.000000 4.848572 4.538105 3.538363 2.792538 2.147518 3.989552 5.925472 6.550022 6.853947 1.096678 7.893117 8.147576 8.609436 4.440851 3.765875 4.163697 3.486226 2.474218 4.787253 3.931591 6.177754 6.727387 1.868070 0.000000 5.822487 4.715777 5.372757 7.610573 6.784390 7.075420 3.448317 2.177322 3.922894 7.463077 1.095965 3.439718 2.180744 4.787781 4.926960 5.565555 7.897864 8.591820 7.842329 7.118061 2.502568 5.016750 7.146687 8.514814 0.000000 4.822337 4.729135 5.465547 6.894713 6.792718 6.263705 3.444368 3.915706 2.176190 7.988822 3.438445 1.096105 2.178717 5.535204 5.787090 4.970583 6.626110 7.978528 6.520605 6.879401 5.013430 2.518690 8.170089 8.933579 4.346612 0.000000 6.108761 5.455172 6.174642 8.166421 7.659616 7.556508 3.937458 3.442750 3.446522 8.621972 2.181609 2.182640 1.095925 5.936580 6.061612 5.952466 8.146134 9.245998 8.070033 7.898960 4.346848 4.357064 8.509742 9.669215 2.514444 2.512667 0.000000 1.8929850 0.4385074 0.3882815 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5326 LenP2D= 18342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.06D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.908119109704 -539.993110578181 -0.084991468477 -540.126721250132 -0.133610671951 -540.128057056926 -0.001335806794 -540.132658730565 -0.004601673639 -540.132732998987 -0.000074268422 -540.132753859446 -0.000020860460 -540.132755251712 -0.000001392266 -540.132824574621 -0.000069322909 -540.132824628879 -0.000000054258 -540.132824742047 -0.000000113168 -540.132824831426 -0.000000089379 -540.132824833598 -0.000000002172 -540.132824833803 -0.000000000206 -540.132824833839 -0.000000000036 -540.132824833826 0.000000000013 -540.132824834 16 5.380797150944e+02 -2.776961262850e+03 9.385915993919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.92886363e-01 -2.52313240e-01 -2.04543299e-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 8 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 -0.014615212 0.021198114 0.005928247 -0.015488965 -0.007311197 0.002117230 0.007826701 -0.004857663 0.000867477 0.004667943 -0.004854622 0.000756039 -0.001623487 0.002467099 0.001231052 0.010589618 0.010288595 -0.000317925 0.017651765 0.005420081 -0.004684999 0.000894924 -0.007403661 -0.005002383 0.000243528 0.009322315 0.010518104 0.007527652 -0.009295721 -0.001682707 -0.005897016 -0.008981130 -0.004002657 -0.004287327 0.005595730 0.005565383 -0.013948131 -0.000130311 0.002274226 0.003909751 -0.008529815 -0.006727735 -0.001325829 -0.004912919 -0.001115199 -0.006858986 0.004742432 0.004189548 -0.001507438 0.006744895 0.005156510 0.006494569 -0.000777359 -0.001338352 -0.002637060 0.006768468 -0.000089626 0.004393518 -0.006021249 -0.008403672 0.004197721 -0.003889721 -0.004718191 0.006481993 0.003201346 -0.001604858 -0.001337875 -0.008128889 0.000392677 0.008119506 -0.000395335 -0.001062190 -0.003734700 -0.004748243 -0.002925014 -0.002872932 0.004713235 0.003848125 -0.006864233 -0.000224475 0.000830888 0.021198114 0.006557841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.140795407647 -540.140817255326 -0.000021847679 -540.140817184792 0.000000070534 -540.140817359185 -0.000000174392 -540.140817380097 -0.000000020912 -540.140817382886 -0.000000002789 -540.140817383014 -0.000000000128 -540.140817383012 0.000000000002 -540.140817383 8 5.372872362337e+02 -2.755110401585e+03 9.281742514140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762348 -9.955089 -9.944670 -9.915648 -9.910537 -9.903610 -9.903091 -9.902841 -9.902055 -9.901573 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0.846198 0.868081 0.883742 0.903879 0.911703 0.930458 0.936168 0.957032 0.967582 0.994725 1.036955 1.047488 1.048740 1.074927 1.095613 1.118847 1.137255 1.166552 1.190876 1.199932 1.202449 1.227315 1.259479 1.282141 1.330328 1.345614 1.469636 1.518151 1.766214 22.315980 22.431417 22.529586 22.548596 22.560485 22.621022 22.635126 22.668293 22.686712 22.691363 22.705476 22.783155 41.553858 29.117576 15.958779 15.959037 15.956868 15.954333 15.955746 15.955094 15.956254 15.956133 15.956067 15.955634 15.954576 15.955821 2.419765 1.501252 1.530635 1.520886 1.602313 1.608635 1.587670 1.529856 1.467063 1.464447 1.480114 1.197603 1.092097 1.355390 1.204884 1.186498 1.193598 1.274216 1.299908 1.262709 1.200185 1.296552 1.241164 1.385188 1.162574 1.150044 1.333443 1.369968 1.443043 1.925181 1.463906 1.163925 1.286046 1.850941 1.437020 1.368537 1.383485 2.053834 1.290622 1.375987 1.093946 1.243047 1.284326 1.153188 1.240156 1.128801 1.229638 1.498555 1.247322 1.114748 1.330149 1.234578 1.480346 1.312725 1.361026 1.425294 1.265787 1.309596 1.076277 1.192778 1.292666 1.210073 1.373490 1.292363 1.271410 1.379156 1.616392 1.505080 1.602714 1.398012 1.788116 1.717797 1.533507 2.078276 1.874127 2.063062 1.897328 1.726655 1.606898 1.758315 1.718050 1.891973 1.795902 2.130820 1.725734 1.820537 1.892627 1.875209 1.920240 1.942764 2.066228 2.178657 2.217715 2.543350 2.585754 1.945975 2.440376 2.851487 1.936141 1.949032 1.870775 2.748362 2.365550 2.722287 2.844197 2.932308 2.952794 2.938722 2.983849 2.865999 2.885846 3.048370 2.971797 2.945494 2.885436 3.042054 2.779545 2.700512 2.709983 2.753773 2.590987 2.662849 2.786055 2.703308 2.785219 2.772491 2.734542 2.829638 2.803443 2.857846 2.990698 5.245162 57.409221 57.406150 57.401802 57.409672 57.406122 57.407549 57.383281 57.389172 57.395077 57.398573 57.392211 57.382208 105.844866 5.372872362337D+02 PT1083.300S Thu Aug 3 05:03:17 2017 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 O C C C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76235 -9.95509 -9.94467 -9.91565 -9.91054 -9.90361 -9.90309 -9.90284 -9.90206 -9.90157 -9.90119 -9.89703 -9.88876 -0.93521 -0.77412 -0.74187 -0.71225 -0.66993 -0.66212 -0.63286 -0.58200 -0.56004 -0.53956 -0.51395 -0.47873 -0.45757 -0.43195 -0.42292 -0.41179 -0.40895 -0.39080 -0.38307 -0.37641 -0.36756 -0.35818 -0.34231 -0.33703 -0.32206 -0.31033 -0.30678 -0.29612 -0.28148 -0.26090 -0.22829 -0.22211 -0.21785 -0.19888 -0.03663 -0.03378 -0.02075 0.06358 0.09190 0.09467 0.09547 0.10548 0.11261 0.12558 0.13009 0.13448 0.14341 0.14558 0.14939 0.15374 0.16286 0.16719 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13240 0.85934 0.94413 0.92973 1.02130 1.04797 1.33623 0.24995 0.28600 0.47028 1.17445 0.81394 0.73923 0.63482 0.89027 0.72843 0.92807 0.04409 0.01300 0.18435 1.17428 0.81409 0.72503 0.68726 0.86867 0.91605 0.89139 0.10890 0.25402 0.17315 1.17425 0.81418 0.72467 0.66671 0.90676 0.87660 0.89943 0.17496 0.12713 0.17619 1.17449 0.81405 0.75934 0.34075 0.89400 0.90699 0.74381 -0.20327 -0.20375 0.17497 1.17443 0.81415 0.74673 0.61145 0.70790 0.95315 0.91640 0.04945 0.18958 0.15567 1.17439 0.81392 0.75680 0.41488 0.89224 0.88054 0.81505 -0.15819 -0.09389 0.06012 1.17438 0.81405 0.75036 0.55075 0.91498 0.87735 0.82233 0.09065 0.19099 0.23850 1.17438 0.81401 0.75200 0.55999 0.92001 0.88967 0.80278 0.06889 0.20002 0.20907 1.17441 0.81421 0.74596 0.64163 0.92514 0.92644 0.77160 0.25243 0.21215 0.30569 1.17442 0.81415 0.75518 0.52033 0.91318 0.87996 0.81016 0.04016 0.14354 0.17784 1.17442 0.81414 0.75490 0.52398 0.91351 0.87808 0.81102 0.01223 0.12839 0.21455 1.17442 0.81417 0.75510 0.53299 0.93050 0.86472 0.80675 0.14572 0.05463 0.16301 0.51474 0.27121 0.51193 0.25800 0.50779 0.26211 0.50885 0.27059 0.51092 0.27639 0.51677 0.26060 0.51371 0.29415 0.51624 0.25487 0.51244 0.21988 0.51331 0.26317 0.51335 0.26351 0.51636 0.25987 0.51627 0.26054 0.51608 0.25754 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 O 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 -0.277334 -0.150652 -0.612839 -0.540883 0.598623 -0.318905 0.444155 -0.424353 -0.390815 -0.769667 -0.228906 -0.225212 -0.242026 0.214057 0.230067 0.230103 0.220558 0.212686 0.222632 0.192136 0.228895 0.267679 0.223518 0.223147 0.223767 0.223192 0.226379 0.00000 4.24287448e-01 -2.79073647e-01 -3.22490324e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0784 -0.7093 -0.0820 1.2934 -68.8752 -75.6637 -78.9620 3.9378 -2.8545 4.4265 5.6251 -1.1634 -4.4617 3.9378 -2.8545 4.4265 -26.2157 -1.5852 -2.5903 -4.3172 9.9981 0.2375 -4.9178 4.7256 -0.1666 -10.1274 -2832.5925 -627.2369 -264.3476 54.6790 -48.4017 7.4166 6.3043 4.4085 0.0928 -592.9083 -591.0826 -152.1601 29.7750 1.8347 9.3263 0 -540.1408174 9.527E-9 1.349E-5 4.1821006,-0.8649508,-3.3171498,2.9276898,-2.122232,3.2910286 C01 [X(C12H14O1)] 0.4242874 -0.2790736 -0.032249 @ 0.000028976 -0.000035635 -0.000022199 -0.000018345 0.000042005 0.000004119 0.000009058 -0.000010525 0.000002172 0.000015445 -0.000026114 0.000011898 0.000005737 0.000001470 -0.000004503 -0.000051294 0.000022218 -0.000004643 0.000025471 0.000010319 0.000009869 -0.000020766 -0.000006948 0.000006804 -0.000027717 0.000015299 0.000012731 -0.000013644 0.000000192 0.000014939 0.000008493 0.000007386 0.000002030 0.000005457 -0.000007832 -0.000006848 0.000003298 0.000016475 0.000010539 0.000003718 -0.000005969 -0.000007592 -0.000005542 -0.000002181 -0.000006857 0.000003093 -0.000002551 0.000003997 0.000005731 -0.000005034 -0.000003832 -0.000000065 -0.000004644 -0.000015529 0.000005269 -0.000005671 0.000001640 0.000006922 -0.000016378 -0.000004591 -0.000002328 0.000003835 -0.000000786 0.000015893 0.000000902 -0.000008342 -0.000005256 -0.000007166 -0.000006724 -0.000000672 -0.000009067 -0.000005921 -0.000004466 0.000006004 0.000005493 0.000006660 0.000010781 0.000005164 0.000000874 0.000008831 0.000006971 160.12779999999998 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000108444 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23913.inp" -scrdir="/scratch/" chk=000108444-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 000108444 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 16 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 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 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 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 (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| 0.000087 0.000023 0.026419 0.010407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.158391e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.5081148177 158 368 158 47 47 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 27 27 27 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 0 160.12779999999998 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476228 0.000000 2.486431 1.564105 0.000000 2.496863 2.950392 2.539826 0.000000 2.906858 2.539019 1.520228 1.520722 0.000000 1.471088 2.434734 2.917389 1.549911 2.513719 0.000000 2.427627 1.518695 2.556003 4.347204 3.890488 3.754764 0.000000 3.712192 2.539759 3.347036 5.450924 4.715275 4.913945 1.416912 0.000000 2.793983 2.555033 3.428665 4.884804 4.719965 4.250310 1.416491 2.443902 0.000000 4.195361 3.654690 2.533875 2.536706 1.358414 3.636722 4.955879 5.527550 5.923824 0.000000 4.851496 3.843268 4.582254 6.732915 6.026043 6.169184 2.457823 1.412894 2.826953 6.845740 0.000000 4.187504 3.850923 4.642022 6.282488 6.029633 5.652372 2.453474 2.819631 1.413057 7.170054 2.444660 0.000000 5.045767 4.359321 5.119965 7.090357 6.590452 6.482358 2.841535 2.448843 2.453192 7.573769 1.414405 1.414481 0.000000 2.115830 1.114213 2.184855 3.300500 2.794012 2.656908 2.168099 2.696081 3.408633 3.629706 4.086269 4.585144 4.860904 0.000000 3.437686 2.195545 1.105120 3.498502 2.181465 3.906308 2.815581 3.128822 3.867153 2.671643 4.310316 4.873286 5.059798 2.508387 0.000000 2.742128 2.165674 1.108724 2.858410 2.169997 3.347113 2.726039 3.673733 3.155118 3.224806 4.690605 4.296918 4.951657 3.079391 1.787812 0.000000 2.769457 3.390166 2.859226 1.108829 2.163710 2.166492 4.565214 5.789594 4.807935 3.214970 6.951543 6.157443 7.111588 4.017092 3.877805 2.733915 0.000000 3.445155 3.933025 3.498290 1.105906 2.182457 2.187908 5.385584 6.429674 5.967402 2.676788 7.751096 7.371372 8.164078 4.083147 4.337579 3.883478 1.790712 0.000000 2.055104 3.349685 3.904300 2.207837 3.480496 1.102562 4.481035 5.725911 4.703545 4.578910 6.887680 6.061545 7.034170 3.632606 4.941219 4.145886 2.473612 2.582372 0.000000 2.120984 2.692188 3.321356 2.193443 2.818781 1.112171 4.061154 4.995929 4.805465 3.661513 6.317527 6.165316 6.819666 2.429468 4.117733 4.022451 3.090816 2.502282 1.804644 0.000000 4.078383 2.740603 3.397037 5.502706 4.594855 5.043131 2.180879 1.097816 3.439610 5.179698 2.176537 3.917384 3.441388 2.494145 2.953919 3.992824 6.015814 6.375949 5.963355 4.917844 0.000000 2.432305 2.749391 3.529035 4.445552 4.592140 3.806291 2.167972 3.430159 1.094168 5.896827 3.920878 2.186484 3.449184 3.718269 4.224102 3.101082 4.197223 5.506439 4.058234 4.549152 4.336237 0.000000 4.840100 3.994405 2.786090 3.539721 2.146336 4.513741 5.096163 5.407491 6.166075 1.096680 6.659340 7.289794 7.507619 3.896212 2.463839 3.495868 4.153637 3.770389 5.522789 4.471292 4.933412 6.311163 0.000000 4.848572 4.538104 3.538363 2.792538 2.147518 3.989551 5.925472 6.550021 6.853947 1.096678 7.893117 8.147576 8.609436 4.440851 3.765875 4.163697 3.486226 2.474217 4.787252 3.931590 6.177755 6.727387 1.868071 0.000000 5.822487 4.715777 5.372757 7.610573 6.784390 7.075420 3.448317 2.177322 3.922893 7.463076 1.095965 3.439717 2.180744 4.787781 4.926959 5.565555 7.897863 8.591819 7.842329 7.118060 2.502567 5.016749 7.146687 8.514813 0.000000 4.822336 4.729134 5.465547 6.894713 6.792718 6.263705 3.444368 3.915706 2.176189 7.988822 3.438445 1.096105 2.178717 5.535203 5.787090 4.970583 6.626109 7.978527 6.520605 6.879401 5.013430 2.518689 8.170089 8.933579 4.346612 0.000000 6.108761 5.455173 6.174642 8.166421 7.659617 7.556509 3.937459 3.442750 3.446522 8.621972 2.181610 2.182640 1.095925 5.936580 6.061613 5.952466 8.146134 9.245998 8.070033 7.898960 4.346849 4.357063 8.509742 9.669215 2.514444 2.512667 0.000000 C12H14O 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 0 160.12779999999998 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,3,5,7,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3/rA:27OCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s1s4;s2;s7;s7;s5;s8;s9;s11s12;s2;s3;s3;s4;s4;s6;s6;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8929851 0.4385074 0.3882815 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= 5671 NPrTT= 28756 LenC2= 5326 LenP2D= 18342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.06D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.935860265213 -540.011539712844 -0.075679447631 -540.132461607552 -0.120921894707 -540.134581068558 -0.002119461006 -540.140585291730 -0.006004223172 -540.140719325955 -0.000134034225 -540.140741178968 -0.000021853013 -540.140743545637 -0.000002366669 -540.140821830387 -0.000078284751 -540.140821836910 -0.000000006522 -540.140821972813 -0.000000135903 -540.140822032569 -0.000000059757 -540.140822035356 -0.000000002786 -540.140822035571 -0.000000000215 -540.140822035593 -0.000000000022 -540.140822035597 -0.000000000004 -540.140822036 16 5.372872306802e+02 -2.755110504350e+03 9.281743368169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.52D+02 6.86D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 5.05D+01 1.39D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.26D-01 6.38D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 4.52D-05 6.96D-04. 47 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 9.27D-09 8.62D-06. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 5.88D-13 7.44D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 4.37D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.521 4.511 125.841 7.574 14.289 83.617 276.044 13.259 244.624 21.452 47.905 145.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.600S Thu Aug 3 05:08:16 2017 -18.76235 -9.95509 -9.94467 -9.91564 -9.91054 -9.90361 -9.90309 -9.90284 -9.90205 -9.90157 -9.90119 -9.89703 -9.88876 -0.93521 -0.77412 -0.74187 -0.71225 -0.66993 -0.66212 -0.63286 -0.58200 -0.56004 -0.53956 -0.51395 -0.47873 -0.45757 -0.43195 -0.42292 -0.41178 -0.40895 -0.39080 -0.38307 -0.37641 -0.36755 -0.35818 -0.34231 -0.33703 -0.32205 -0.31033 -0.30678 -0.29612 -0.28148 -0.26090 -0.22829 -0.22211 -0.21785 -0.19888 -0.03662 -0.03378 -0.02075 0.06358 0.09190 0.09467 0.09547 0.10548 0.11261 0.12558 0.13008 0.13448 0.14341 0.14558 0.14939 0.15374 0.16286 0.16719 0.17250 0.18172 0.19186 0.19970 0.21082 0.21972 0.22775 0.23509 0.24929 0.25583 0.26564 0.27668 0.28729 0.29135 0.29661 0.30614 0.32327 0.32650 0.34243 0.34547 0.34693 0.36317 0.36594 0.37289 0.37667 0.39646 0.39824 0.40490 0.41393 0.41697 0.41932 0.43029 0.44438 0.45368 0.46546 0.48445 0.49751 0.50886 0.51675 0.55057 0.57266 0.59030 0.59678 0.62010 0.63100 0.63859 0.65978 0.67849 0.70540 0.74040 0.76475 0.84619 0.86808 0.88374 0.90388 0.91171 0.93046 0.93617 0.95703 0.96758 0.99471 1.03695 1.04750 1.04875 1.07493 1.09561 1.11886 1.13726 1.16655 1.19088 1.19993 1.20245 1.22732 1.25948 1.28214 1.33033 1.34561 1.46964 1.51815 1.76622 22.31598 22.43142 22.52959 22.54859 22.56049 22.62102 22.63513 22.66829 22.68671 22.69136 22.70548 22.78316 41.55386 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 O 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 -0.277316 -0.150680 -0.612881 -0.540889 0.598667 -0.318958 0.444263 -0.424389 -0.390889 -0.769675 -0.228915 -0.225217 -0.242020 0.214076 0.230063 0.230132 0.220566 0.212681 0.222643 0.192158 0.228901 0.267694 0.223486 0.223159 0.223777 0.223192 0.226371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.277316 0.063396 -0.152686 -0.107642 0.598667 0.095844 0.444263 -0.195489 -0.123195 -0.323029 -0.005138 -0.002025 -0.015649 0.00000 4.22296560e-01 2.83403465e-01 1.76062991e-02 1.73520756e+02 4.51121811e+00 1.25841221e+02 7.57441920e+00 1.42885721e+01 8.36168729e+01 -7.4065 -0.0005 -0.0004 -0.0003 3.6249 15.8676 28.1759 79.7509 91.8094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3881 79.7169 91.8056 122.2408 203.3290 251.3900 276.8466 321.4178 389.2273 400.3998 402.9075 468.6253 478.3418 517.9264 594.5514 615.8434 651.5467 704.9592 708.6294 759.7567 787.4819 807.0089 837.7602 857.1414 884.6560 916.3074 938.6650 946.9530 979.5643 983.4517 989.3674 991.3338 996.7235 1014.8788 1028.2189 1039.9088 1069.0756 1084.7022 1166.2761 1171.6092 1183.8084 1201.2190 1216.6185 1225.7923 1253.0865 1285.6616 1299.7145 1311.4140 1318.4638 1348.3847 1360.8384 1386.8638 1431.8980 1439.0867 1439.2912 1454.1772 1466.6994 1484.2164 1594.3434 1616.0663 1671.7245 2923.4753 2948.3539 2977.5565 2981.8790 3050.9481 3057.6945 3077.6000 3085.2850 3110.8704 3125.2332 3138.8178 3156.2455 3169.5307 3188.3568 3.7953 3.5613 3.6560 3.2798 2.9273 4.0550 3.5882 3.5675 2.7721 2.3054 2.7852 2.8146 2.6844 3.2099 3.8896 6.4131 3.6494 1.8445 1.0886 1.7921 2.3143 3.1020 3.1497 1.2501 2.4011 1.5147 1.3841 2.0496 1.3810 1.8544 4.1264 2.7412 1.3656 2.4311 2.0353 5.2366 1.9415 1.6911 1.2713 1.0553 1.1098 1.2866 1.6690 1.3486 1.3696 1.9863 1.2737 1.4556 1.3707 1.5528 1.3835 5.5704 1.1506 1.1005 2.1262 1.1255 1.0897 2.3810 6.1927 6.1382 5.6105 1.0832 1.0680 1.0610 1.0620 1.0993 1.0999 1.0973 1.0625 1.0873 1.0866 1.0927 1.0972 1.0978 1.1140 0.0017 0.0133 0.0182 0.0289 0.0713 0.1510 0.1620 0.2171 0.2474 0.2178 0.2664 0.3642 0.3619 0.5073 0.8101 1.4330 0.9128 0.5401 0.3221 0.6095 0.8456 1.1903 1.3024 0.5411 1.1071 0.7493 0.7185 1.0829 0.7808 1.0567 2.3798 1.5872 0.7993 1.4753 1.2678 3.3365 1.3074 1.1723 1.0188 0.8534 0.9163 1.0938 1.4555 1.1939 1.2671 1.9344 1.2677 1.4749 1.4039 1.6634 1.5095 6.3125 1.3900 1.3428 2.5950 1.4023 1.3811 3.0904 9.2746 9.4452 9.2381 5.4544 5.4701 5.5424 5.5636 6.0289 6.0589 6.1236 5.9590 6.1997 6.2532 6.3431 6.4398 6.4978 6.6722 0.2894 0.6111 0.2749 1.0063 1.9349 0.4662 3.3347 5.0923 0.7788 0.6799 0.7633 0.4124 1.4206 5.7577 26.2790 0.0218 25.6946 50.4720 0.5611 40.7155 10.3055 1.8023 3.6496 0.0699 5.2737 0.2871 75.4668 5.3600 0.2937 19.9387 2.6665 7.0890 1.7873 17.5397 5.9227 92.6734 8.5778 4.2070 4.8470 0.7073 2.2128 3.2723 1.8576 25.2651 6.3082 2.4954 1.2127 15.4423 3.9434 23.6616 2.8131 1.0927 3.9659 11.8991 11.4248 12.2260 5.6100 15.0584 1.1515 6.6116 35.3449 32.4834 73.9039 23.4194 26.5261 44.3896 20.1220 37.4941 8.7486 10.0690 1.0096 32.1830 32.3906 10.3993 22.1597 8 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 -0.01 0.04 0.12 0.00 0.04 0.02 0.00 -0.04 -0.05 -0.01 -0.04 0.05 0.00 -0.04 -0.06 0.00 0.05 0.11 0.00 0.02 0.01 -0.05 -0.09 0.17 0.06 0.12 -0.16 0.01 -0.04 -0.17 -0.05 -0.11 0.15 0.06 0.10 -0.18 0.01 -0.01 -0.03 0.00 0.12 -0.02 0.00 -0.04 -0.12 -0.02 -0.11 -0.02 -0.03 -0.11 0.09 -0.01 -0.02 0.04 -0.01 0.05 0.19 0.01 0.13 0.08 -0.10 -0.17 0.31 0.10 0.20 -0.28 0.02 -0.04 -0.25 0.01 -0.04 -0.18 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