Gaussian 09 GINC-KIMIK2132 CBGUSER 000074362 EM64L-G09RevD.01 6-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31336.inp" -scrdir="/scratch/" chk=000074362.chk nprocshared=8 mem=31GB #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 000074362 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 5 6 5 7 4 22 6 7 14 8 15 16 17 18 19 9 10 11 20 12 21 13 23 13 24 25 1.4303 1.4285 1.4301 1.4287 1.4275 0.9724 1.525 1.5242 1.0949 1.509 1.0989 1.096 1.0946 1.0947 1.096 1.3965 1.3964 1.3949 1.0868 1.395 1.0866 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 3 3 3 6 6 7 1 1 1 2 2 8 1 1 1 4 4 16 2 2 2 4 4 18 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 22 6 7 14 7 14 14 2 8 15 8 15 15 4 16 17 16 17 17 4 18 19 18 19 19 9 10 10 11 20 20 12 21 21 13 23 23 13 24 24 12 25 25 111.1553 111.1696 107.5229 109.0882 108.0125 107.4448 111.1309 110.7764 110.2676 112.442 108.1121 109.9849 108.1067 108.8993 109.233 110.5562 108.7944 107.2254 111.0224 110.9371 108.1838 110.5991 107.1959 108.8151 110.7822 111.0779 108.2492 120.1173 120.1085 119.7742 120.1174 120.5957 119.2868 120.1095 121.4337 118.4509 119.9943 120.0103 119.9953 119.9994 120.0197 119.9807 120.0053 119.996 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 5 5 5 22 22 22 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 1 1 2 2 15 15 5 5 10 10 5 5 9 9 8 8 20 20 8 8 21 21 9 9 23 23 10 10 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 6 5 5 5 7 7 7 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 8 15 4 16 17 1 8 15 4 18 19 6 7 14 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 9 10 9 10 9 10 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -60.9494 179.7837 60.5915 54.9813 -67.1814 176.0342 60.8909 -179.8392 -61.2669 -54.9018 -175.7727 67.371 60.3781 -178.7143 -59.7675 68.6346 -170.5193 -50.1884 -50.3482 70.4979 -169.1712 -173.2934 -52.4473 67.8836 -69.3179 49.3971 169.7438 50.308 169.0231 -70.6302 173.5455 -67.7395 52.6072 -90.0192 90.0081 148.0073 -31.9654 29.6478 -150.3249 -179.9777 0.1507 -0.0049 -179.8765 179.9862 -0.9171 0.0134 179.1101 -0.0017 -179.9601 179.8716 -0.0867 -0.0153 179.7922 -179.1388 0.6688 -0.0002 -179.932 179.9582 0.0263 0.0087 179.9405 -179.7989 0.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4924 LenP2D= 17034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.45D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00538 0.00785 0.01337 0.01672 0.02129 0.02145 0.02155 0.02157 0.02162 0.02191 0.02202 0.02270 0.02312 0.04036 0.04328 0.05243 0.05582 0.05924 0.05962 0.06799 0.07023 0.07424 0.09504 0.10324 0.11410 0.11698 0.12108 0.13439 0.15525 0.15931 0.16006 0.16011 0.16064 0.16243 0.18086 0.18689 0.20878 0.21989 0.22027 0.22374 0.23118 0.23926 0.26620 0.29669 0.30501 0.32984 0.34062 0.34280 0.34330 0.34377 0.34555 0.35151 0.35234 0.35269 0.35273 0.35333 0.35644 0.38597 0.40122 0.41981 0.42610 0.42986 0.43674 0.45708 0.46426 0.46672 0.53073 0.53661 RFO step: Lambda=-1.13682975D-07. 1 2 0.00087043 0.00000053 0.00000036 0.00000026 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 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 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 2.77334 2.80278 2.77336 2.80227 2.76734 1.87739 2.91760 2.91769 2.08746 2.86086 2.11621 2.10166 2.07890 2.07890 2.10196 2.67506 2.67583 2.66966 2.06740 2.66941 2.06748 2.67248 2.07071 2.67286 2.07070 2.07099 1.92122 1.92203 1.86851 1.93515 1.93659 1.83357 1.90721 1.92590 1.92473 1.93769 1.90496 1.87868 1.90481 1.87929 1.95867 1.91114 1.91622 1.83954 1.93728 1.93492 1.92228 1.91420 1.83911 1.91630 1.93481 1.93537 1.92173 2.09624 2.09476 2.09151 2.09434 2.08092 2.10777 2.09435 2.08110 2.10757 2.09857 2.08976 2.09485 2.09842 2.08988 2.09488 2.08917 2.09693 2.09707 -1.08367 3.09912 0.96910 1.02641 -1.10468 3.10860 1.07939 -3.10330 -0.97300 -1.01944 -3.10283 1.11132 -1.05439 1.06842 -3.13490 1.16531 -2.99944 -0.85708 -0.97464 1.14380 -2.99704 -3.09378 -0.97535 1.16700 -1.16719 0.85644 2.99667 0.97190 2.99553 -1.14742 3.09176 -1.16780 0.97243 -0.51760 2.66336 -2.63807 0.54289 1.56343 -1.53880 -3.10120 0.05850 0.00110 -3.12239 3.10080 -0.05997 -0.00153 3.12088 0.00231 -3.13618 3.12551 -0.01298 -0.00144 3.13681 -3.12356 0.01470 -0.00527 3.14067 3.13322 -0.00403 0.00483 -3.14110 -3.13341 0.00384 0.00002 -0.00003 0.00003 -0.00004 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00009 -0.00008 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00007 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 -0.00004 -0.00003 -0.00013 0.00004 0.00004 -0.00003 -0.00001 0.00005 0.00001 0.00005 -0.00003 0.00001 -0.00003 0.00014 -0.00014 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00007 0.00011 -0.00010 -0.00001 0.00016 0.00004 0.00002 -0.00002 -0.00019 0.00013 -0.00006 -0.00021 -0.00003 0.00003 0.00015 -0.00005 0.00009 -0.00013 -0.00003 0.00008 0.00003 0.00010 0.00012 -0.00003 -0.00021 -0.00010 0.00012 -0.00037 0.00034 0.00002 -0.00001 0.00010 -0.00010 -0.00004 -0.00012 0.00016 -0.00004 0.00002 0.00003 0.00007 -0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00005 0.00005 0.00003 0.00015 0.00016 0.00015 -0.00033 -0.00035 -0.00016 0.00037 0.00050 0.00030 0.00110 0.00122 0.00110 0.00005 0.00011 0.00019 -0.00016 -0.00010 -0.00002 0.00008 0.00014 0.00022 -0.00022 -0.00014 -0.00019 -0.00012 -0.00003 -0.00009 -0.00025 -0.00016 -0.00022 -0.00033 0.00005 -0.00043 -0.00005 -0.00054 -0.00016 0.00031 0.00061 -0.00006 0.00025 -0.00034 -0.00022 0.00005 0.00016 0.00013 -0.00010 -0.00018 -0.00041 -0.00011 -0.00002 -0.00022 -0.00013 -0.00018 0.00001 0.00004 0.00024 0.00017 -0.00002 0.00008 -0.00011 -0.00018 -0.00001 0.00028 -0.00009 -0.00008 0.00001 -0.00005 0.00010 -0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00010 -0.00006 -0.00004 -0.00003 0.00003 -0.00001 0.00005 0.00000 -0.00007 0.00001 -0.00001 0.00018 -0.00019 0.00010 -0.00004 0.00009 0.00007 -0.00003 -0.00019 0.00010 -0.00012 0.00033 0.00025 -0.00023 -0.00019 -0.00004 0.00007 -0.00005 0.00012 -0.00010 -0.00001 -0.00003 -0.00003 -0.00014 0.00012 -0.00012 0.00004 0.00013 0.00002 -0.00005 0.00001 -0.00007 -0.00007 0.00014 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00004 0.00019 -0.00011 -0.00025 -0.00015 -0.00015 0.00027 0.00046 0.00016 -0.00041 -0.00018 -0.00031 -0.00053 -0.00054 -0.00033 0.00035 0.00027 0.00016 0.00028 0.00021 0.00009 0.00030 0.00023 0.00011 0.00019 -0.00007 0.00004 0.00018 -0.00008 0.00003 -0.00001 -0.00027 -0.00016 0.00084 0.00145 0.00093 0.00153 0.00134 0.00195 0.00081 0.00080 0.00021 0.00019 -0.00056 -0.00092 0.00005 -0.00031 -0.00037 -0.00016 -0.00036 -0.00015 -0.00013 -0.00025 0.00023 0.00011 0.00029 0.00010 0.00007 -0.00011 -0.00003 0.00016 0.00009 0.00028 -0.00008 -0.00006 0.00024 -0.00012 -0.00020 0.00006 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00008 -0.00002 -0.00002 -0.00005 0.00024 -0.00020 -0.00004 -0.00007 0.00003 -0.00001 0.00006 -0.00001 -0.00012 0.00001 -0.00001 0.00012 -0.00009 0.00001 -0.00005 0.00025 0.00011 -0.00002 -0.00020 -0.00009 0.00001 0.00027 0.00003 -0.00026 -0.00017 0.00012 0.00003 0.00004 -0.00001 -0.00012 0.00008 0.00000 0.00007 -0.00002 0.00009 -0.00033 -0.00006 0.00025 -0.00035 0.00028 0.00003 -0.00007 0.00003 0.00004 -0.00001 -0.00013 0.00014 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00011 -0.00010 0.00009 0.00024 -0.00008 -0.00010 0.00001 0.00000 -0.00006 0.00011 0.00000 -0.00004 0.00032 -0.00001 0.00057 0.00069 0.00077 0.00039 0.00038 0.00034 0.00012 0.00011 0.00007 0.00038 0.00036 0.00033 -0.00004 -0.00020 -0.00016 0.00005 -0.00011 -0.00007 -0.00026 -0.00043 -0.00038 0.00051 0.00149 0.00050 0.00148 0.00080 0.00178 0.00112 0.00142 0.00015 0.00044 -0.00089 -0.00114 0.00010 -0.00015 -0.00025 -0.00026 -0.00054 -0.00056 -0.00024 -0.00027 0.00001 -0.00002 0.00010 0.00011 0.00012 0.00012 0.00014 0.00013 0.00017 0.00016 2.77326 2.80272 2.77360 2.80214 2.76714 1.87745 2.91759 2.91777 2.08745 2.86088 2.11621 2.10174 2.07888 2.07888 2.10191 2.67530 2.67564 2.66962 2.06733 2.66944 2.06747 2.67254 2.07071 2.67274 2.07071 2.07098 1.92134 1.92195 1.86851 1.93510 1.93684 1.83367 1.90719 1.92569 1.92464 1.93769 1.90523 1.87871 1.90455 1.87913 1.95879 1.91117 1.91626 1.83953 1.93716 1.93500 1.92228 1.91427 1.83909 1.91639 1.93448 1.93531 1.92198 2.09589 2.09505 2.09155 2.09427 2.08095 2.10781 2.09434 2.08098 2.10771 2.09858 2.08976 2.09485 2.09847 2.08985 2.09487 2.08916 2.09704 2.09698 -1.08357 3.09936 0.96902 1.02631 -1.10467 3.10860 1.07933 -3.10319 -0.97301 -1.01947 -3.10251 1.11131 -1.05382 1.06911 -3.13412 1.16571 -2.99906 -0.85674 -0.97452 1.14391 -2.99696 -3.09341 -0.97499 1.16733 -1.16723 0.85624 2.99651 0.97196 2.99542 -1.14749 3.09149 -1.16823 0.97204 -0.51709 2.66485 -2.63758 0.54437 1.56423 -1.53702 -3.10008 0.05991 0.00124 -3.12195 3.09991 -0.06111 -0.00143 3.12073 0.00206 -3.13644 3.12497 -0.01354 -0.00168 3.13654 -3.12355 0.01468 -0.00516 3.14078 3.13334 -0.00391 0.00497 -3.14097 -3.13324 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.004492 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896146e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 5 6 5 7 4 22 6 7 14 8 15 16 17 18 19 9 10 11 20 12 21 13 23 13 24 25 1.4676 1.4832 1.4676 1.4829 1.4644 0.9935 1.5439 1.544 1.1046 1.5139 1.1199 1.1121 1.1001 1.1001 1.1123 1.4156 1.416 1.4127 1.094 1.4126 1.0941 1.4142 1.0958 1.4144 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 4 3 3 3 6 6 7 1 1 1 2 2 8 1 1 1 4 4 16 2 2 2 4 4 18 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 22 6 7 14 7 14 14 2 8 15 8 15 15 4 16 17 16 17 17 4 18 19 18 19 19 9 10 10 11 20 20 12 21 21 13 23 23 13 24 24 12 25 25 110.0779 110.1242 107.0577 110.8759 110.9583 105.0556 109.2749 110.3457 110.2788 111.0213 109.1462 107.6406 109.1374 107.6754 112.2234 109.5002 109.7915 105.3981 110.9981 110.8627 110.1386 109.6756 105.3732 109.7958 110.8562 110.8886 110.1069 120.1058 120.021 119.8348 119.997 119.2282 120.7666 119.9974 119.2383 120.755 120.239 119.7347 120.0261 120.2305 119.7415 120.0277 119.7006 120.1454 120.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 5 7 7 7 5 5 5 22 22 22 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 1 1 2 2 15 15 5 5 10 10 5 5 9 9 8 8 20 20 8 8 21 21 9 9 23 23 10 10 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 6 5 5 5 7 7 7 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 8 15 4 16 17 1 8 15 4 18 19 6 7 14 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 9 10 9 10 9 10 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -62.0895 177.5664 55.5254 58.809 -63.2937 178.1098 61.8446 -177.8061 -55.7491 -58.4094 -177.779 63.6737 -60.412 61.2161 -179.6163 66.7676 -171.855 -49.1073 -55.8427 65.5348 -171.7175 -177.2608 -55.8833 66.8644 -66.875 49.0704 171.6965 55.686 171.6315 -65.7424 177.1446 -66.91 55.7161 -29.6565 152.599 -151.1504 31.1051 89.5777 -88.1668 -177.6858 3.3516 0.0629 -178.8997 177.663 -3.4361 -0.0876 178.8133 0.1324 -179.6901 179.0788 -0.7437 -0.0828 179.726 -178.9668 0.842 -0.3018 179.947 179.5202 -0.231 0.2769 -179.9719 -179.5313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377545 0.000000 2.917408 2.905381 0.000000 2.428166 2.428250 1.427534 0.000000 1.430275 1.430142 3.450241 2.789847 0.000000 1.428485 2.832091 2.405683 1.524995 2.358171 0.000000 2.831845 1.428650 2.388853 1.524183 2.358400 2.514878 0.000000 2.380088 2.379902 4.538471 4.179146 1.509034 3.672228 3.672365 0.000000 3.217764 3.624498 5.779413 5.270188 2.518360 4.490149 4.807310 1.396478 0.000000 3.217506 2.750382 4.677826 4.707557 2.518196 4.492597 4.151375 1.396417 2.415961 0.000000 4.439168 4.742022 6.887989 6.536874 3.801659 5.787335 6.036547 2.418830 1.394896 2.789842 0.000000 4.438983 4.112796 5.993763 6.092428 3.801602 5.789266 5.528534 2.418793 2.789709 1.395027 2.415986 0.000000 4.937678 4.937087 6.978877 6.884822 4.301962 6.337921 6.337655 2.792928 2.415941 2.416049 1.394872 1.394794 0.000000 3.374685 3.370784 2.042963 1.094868 3.758708 2.169995 2.162872 5.206287 6.227611 5.787329 7.535596 7.176092 7.946085 0.000000 2.080280 2.066623 4.148577 3.157546 1.098885 2.622778 2.612139 2.139444 2.640265 3.365481 4.011340 4.521839 4.777883 3.918964 0.000000 2.061700 3.294284 3.358186 2.173941 2.657456 1.096008 2.861112 4.013061 4.580939 5.063271 5.945600 6.324755 6.697605 2.477514 2.447832 0.000000 2.040795 3.792108 2.603389 2.171823 3.286703 1.094618 3.464221 4.420102 5.173597 5.141666 6.391259 6.365443 6.908215 2.572136 3.625494 1.774318 0.000000 3.790279 2.040612 2.573594 2.169215 3.286503 3.463007 1.094686 4.419628 5.639169 4.624609 6.773192 5.955183 6.907003 2.560975 3.612919 3.882864 4.293792 0.000000 3.296456 2.062123 3.345130 2.173937 2.659657 2.862851 1.096032 4.014968 4.925567 4.731971 6.215096 6.062938 6.698897 2.470653 2.437489 2.779331 3.884632 1.775124 0.000000 3.316169 3.996886 6.064305 5.337282 2.731980 4.390648 4.954858 2.162474 1.086820 3.405584 2.147117 3.876466 3.396006 6.181160 2.449638 4.229956 5.072469 5.893916 4.872061 0.000000 3.324604 2.474578 4.036043 4.310924 2.746325 4.406193 3.767910 2.171030 3.410805 1.086617 3.876104 2.138028 3.390015 5.377277 3.726956 5.130887 5.021947 4.036552 4.535644 4.319166 0.000000 3.243122 3.771418 0.972448 1.954341 4.083762 2.557311 3.232926 5.153082 6.310853 5.335723 7.413807 6.603617 7.540124 2.274225 4.748908 3.514806 2.332727 3.478855 4.083791 6.535763 4.744456 0.000000 5.249406 5.701492 7.848858 7.412708 4.671245 6.548553 6.937446 3.402821 2.154249 3.875934 1.086092 3.400158 2.154068 8.370354 4.707079 6.583389 7.118012 7.721508 7.011442 2.469776 4.962163 8.335864 0.000000 5.248567 4.754231 6.411912 6.705522 4.671273 6.551150 6.138794 3.402840 3.875778 2.154451 3.400053 1.086073 2.153827 7.788180 5.468818 7.184129 7.075962 6.411899 6.771028 4.962528 2.456128 7.019903 4.296856 0.000000 5.988997 5.988734 7.990250 7.953151 5.388001 7.399658 7.399644 3.878967 3.400114 3.400238 2.154031 2.153990 1.086039 9.020196 5.842852 7.762027 7.930380 7.929540 7.763539 4.290887 4.282628 8.534831 2.480795 2.480513 0.000000 2.0920334 0.4472906 0.4209032 -9.95180 -9.94852 -9.90280 -9.89707 -9.89563 -9.89498 -9.89269 -9.88974 -1.00172 -0.94990 -0.93255 -0.78079 -0.73007 -0.68075 -0.67197 -0.63373 -0.61404 -0.55046 -0.53708 -0.52105 -0.47775 -0.47293 -0.46057 -0.44848 -0.42920 -0.42510 -0.39657 -0.38828 -0.38014 -0.36910 -0.36261 -0.36148 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13235 0.85933 0.94801 0.88918 1.01149 1.31074 1.11641 0.20894 0.42654 0.28999 1.13232 0.85936 0.94312 0.90396 1.01297 1.12261 1.30868 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0.29677 0.52086 0.24621 0.51533 0.21188 0.50026 0.15932 0.52092 0.24946 0.52078 0.24815 0.52092 0.24742 -2.6465 2.5069 -0.7104 3.7139 -56.5616 -74.4890 -76.4813 -6.4766 -0.3012 -2.9492 12.6157 -5.3118 -7.3040 -6.4766 -0.3012 -2.9492 -16.6088 -1.7394 7.7318 17.7458 16.1518 18.6659 -22.2090 -1.3695 -2.3371 -10.2625 -2436.9147 -473.1573 -283.8021 -34.5214 -47.4897 -5.5971 -3.8697 -36.0046 4.1264 -536.2832 -474.6845 -132.2739 0.8035 10.0673 5.4511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419273 0.000000 2.979206 2.984925 0.000000 2.472304 2.474795 1.464412 0.000000 1.467589 1.467597 3.554420 2.863922 0.000000 1.483167 2.880399 2.477817 1.543929 2.418284 0.000000 2.878627 1.482896 2.479082 1.543977 2.418752 2.518207 0.000000 2.429635 2.429509 4.660266 4.264338 1.513904 3.752861 3.753048 0.000000 2.790989 3.703234 5.393352 5.095343 2.538836 4.236845 4.911160 1.415582 0.000000 3.708549 2.797026 5.411287 5.103346 2.538104 4.914656 4.240731 1.415990 2.450170 0.000000 4.182354 4.837724 6.630632 6.444819 3.836137 5.642144 6.163559 2.449347 1.412722 2.826340 0.000000 4.842076 4.186082 6.645340 6.451155 3.835600 6.166505 5.644821 2.449592 2.826488 1.412591 2.445961 0.000000 5.036219 5.035632 7.181600 7.030631 4.345930 6.475008 6.474753 2.832664 2.451141 2.451096 1.414214 1.414415 0.000000 3.433877 3.435030 2.050638 1.104639 3.853899 2.188579 2.187769 5.307912 6.125293 6.130933 7.496652 7.501240 8.102421 0.000000 2.098566 2.099028 4.207612 3.169794 1.119851 2.600165 2.603288 2.197362 3.092726 3.081764 4.350724 4.342766 4.859069 3.953415 0.000000 2.133939 3.317720 3.440300 2.202539 2.699065 1.112150 2.821643 4.070520 4.552924 5.217909 5.957008 6.478479 6.793867 2.521336 2.391325 0.000000 2.067970 3.843708 2.669619 2.191738 3.337884 1.100107 3.482225 4.495992 4.717549 5.740049 6.080932 6.903071 7.052260 2.583439 3.601083 1.813722 0.000000 3.840457 2.067409 2.670918 2.191700 3.337859 3.482073 1.100109 4.495403 5.732683 4.724252 6.896410 6.085532 7.050838 2.582716 3.604815 3.855774 4.334482 0.000000 3.319943 2.133881 3.440308 2.201312 2.702977 2.821893 1.112311 4.074546 5.225749 4.551947 6.485627 5.956924 6.797659 2.517701 2.398626 2.670681 3.855307 1.813504 0.000000 2.436349 4.051096 5.227904 4.901493 2.733089 3.789044 5.026168 2.170981 1.094021 3.436605 2.184923 3.920349 3.446756 5.861920 3.196705 4.088382 4.072876 5.945698 5.321009 0.000000 4.059277 2.448612 5.259876 4.915873 2.731954 5.032107 3.796528 2.171493 3.436640 1.094064 3.920225 2.184718 3.446719 5.872095 3.178469 5.310724 5.957336 4.087235 4.082575 4.331718 0.000000 2.597298 2.610612 0.993474 1.996249 3.113801 2.635854 2.643761 3.973053 4.662001 4.687546 5.816150 5.836799 6.329414 2.870383 3.974464 3.677442 2.892278 2.903568 3.683645 4.588572 4.633526 0.000000 4.817686 5.806866 7.341465 7.196944 4.712337 6.250811 7.072085 3.440621 2.175339 3.922101 1.095775 3.440052 2.179817 8.225865 5.184361 6.554362 6.541470 7.849224 7.390363 2.515903 5.015940 6.531969 0.000000 5.813089 4.823807 7.365159 7.207088 4.711583 7.076604 6.255252 3.440944 3.922243 2.175288 3.440024 1.095767 2.180010 8.233356 5.172476 7.381416 7.858997 6.549952 6.551781 5.016062 2.515720 6.564729 4.347227 0.000000 6.098950 6.098365 8.211639 8.113138 5.441784 7.549973 7.549691 3.928583 3.444163 3.444177 2.181218 2.181486 1.095920 9.189823 5.931527 7.868217 8.090713 8.089212 7.872010 4.354031 4.354063 7.331975 2.512902 2.513262 0.000000 2.0160664 0.4422816 0.3980600 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4915 LenP2D= 16975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.901998323328 -612.948605407679 -0.046607084350 -613.094706118102 -0.146100710423 -613.104458328084 -0.009752209982 -613.107388645023 -0.002930316940 -613.107646548499 -0.000257903475 -613.107671772459 -0.000025223960 -613.107673844792 -0.000002072332 -613.107655641240 0.000018203551 -613.107655988383 -0.000000347143 -613.107655950333 0.000000038051 -613.107656052211 -0.000000101878 -613.107656055709 -0.000000003498 -613.107656055891 -0.000000000183 -613.107656055899 -0.000000000007 -613.107656055911 -0.000000000012 -613.107656056 16 6.110690151677e+02 -3.042611211321e+03 1.013837162666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04122616e+00 9.86284423e-01 -2.79494063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014232048 0.002219110 0.022148577 0.014358614 -0.017964563 -0.001536838 0.004197184 -0.029131038 0.003800065 -0.007685657 0.006260960 -0.004765538 0.026453324 -0.003647496 -0.003299510 -0.011772758 0.008299268 -0.005660614 -0.012407664 -0.002302589 -0.001755672 -0.012798752 0.000433117 -0.002952632 -0.002038851 0.008279803 -0.003098632 -0.004267676 -0.012317429 0.005423433 0.007364575 0.008327353 -0.000876365 0.002463527 -0.007557171 0.002703147 0.013006136 -0.002208729 0.002115309 -0.009082223 0.009262629 -0.009151465 -0.006059968 0.011677535 -0.008391483 -0.004458452 0.009407215 -0.008363243 -0.001193953 0.001692271 0.005701993 -0.001703925 -0.004077479 0.000912562 -0.005367109 0.009250730 -0.006848735 -0.003331046 0.005967175 -0.002136534 -0.006922093 -0.000510796 -0.002000099 -0.005868528 0.001033261 0.015970129 0.004429203 0.004838564 -0.000850780 0.001591293 -0.006048311 0.001903207 0.006862752 -0.001183391 0.001009721 0.029131038 0.008646232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.129650044196 -613.129726050699 -0.000076006502 -613.129726312274 -0.000000261575 -613.129663290424 0.000063021850 -613.129663042523 0.000000247901 -613.129663602854 -0.000000560331 -613.129663620710 -0.000000017856 -613.129663628877 -0.000000008167 -613.129663628966 -0.000000000090 -613.129663629005 -0.000000000039 -613.129663629002 0.000000000003 -613.129663629 11 6.101703778261e+02 -3.018161378946e+03 1.001991159120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.783612 -18.783342 -18.758934 -10.008649 -9.965146 -9.958123 -9.957897 -9.917268 -9.906850 -9.906051 -9.905976 -9.904518 -9.904409 -0.987734 -0.928303 -0.922068 -0.778836 -0.726111 -0.682484 -0.673967 -0.629421 -0.613415 -0.544234 -0.543343 -0.524640 -0.479480 -0.465079 -0.454219 -0.442165 -0.426237 -0.416788 -0.395238 -0.392442 -0.389748 -0.373523 -0.366198 -0.359253 -0.321350 -0.315862 -0.303952 -0.302565 -0.283158 -0.277066 -0.246686 -0.239582 -0.225090 -0.224162 -0.211139 -0.043265 -0.036559 0.037271 0.040314 0.072217 0.084053 0.100082 0.101276 0.103227 0.111485 0.121841 0.131212 0.133980 0.141439 0.154295 0.165265 0.165950 0.167611 0.181135 0.194313 0.195972 0.205418 0.220498 0.224898 0.250613 0.274263 0.275793 0.281337 0.296388 0.302423 0.304976 0.310923 0.314024 0.327032 0.340320 0.341023 0.359969 0.361797 0.370265 0.375790 0.387342 0.398789 0.404050 0.406045 0.407292 0.429421 0.433476 0.446502 0.464625 0.479886 0.491221 0.496308 0.529833 0.570168 0.621151 0.626008 0.630471 0.651288 0.658626 0.711689 0.712527 0.749967 0.779684 0.846081 0.846701 0.863925 0.879220 0.882821 0.904077 0.921838 0.937766 0.953172 0.983805 1.002361 1.008866 1.043714 1.047917 1.071870 1.094325 1.101495 1.114249 1.139335 1.172032 1.183760 1.214341 1.247912 1.308942 1.334249 1.385277 1.482468 1.640607 1.719000 1.850427 22.312505 22.438279 22.517763 22.543339 22.558269 22.589663 22.618638 22.658207 22.683274 22.777453 41.484165 41.517660 41.554627 29.117160 29.117159 29.118475 15.960084 15.959692 15.957840 15.957847 15.953789 15.956179 15.955438 15.956376 15.954617 15.954829 2.284697 2.555416 2.684481 1.509219 1.642606 1.718875 1.607921 1.657638 1.767176 1.478249 1.595818 1.516727 1.162890 1.318189 1.742504 1.304021 1.321980 1.229989 1.402779 1.487555 1.618268 1.230814 1.357067 1.479448 1.004277 1.994084 1.671524 1.441562 2.019891 2.113846 2.406440 2.135087 1.150520 1.213570 2.340577 1.465274 1.382182 1.891532 2.168397 1.857813 1.382512 1.493492 1.561656 1.742804 1.288202 1.397892 1.843007 1.156834 1.318114 1.767616 1.443895 1.630236 1.293004 1.843401 1.560650 1.675669 1.600309 0.948738 1.432431 1.635216 1.376486 1.408129 1.610548 1.718203 1.817941 1.446372 1.351204 2.155040 1.404024 1.802073 1.330634 1.938568 2.080182 1.675267 1.589137 1.909525 1.845407 1.689813 1.647287 1.575903 2.285264 2.101495 1.740695 2.295541 1.526815 2.028400 1.631669 1.820747 2.363560 1.850936 2.218158 3.393285 2.474994 1.893606 2.567170 2.641680 2.759539 2.742112 2.736639 2.972776 2.626608 2.801768 2.912500 2.933299 2.979807 2.998608 2.962567 2.904363 3.065417 2.927002 3.062920 2.607698 2.911830 2.782561 2.740352 2.871391 2.752224 2.782940 2.642587 2.735822 2.887918 3.079238 2.750507 2.885619 2.969543 4.756616 5.330096 5.196216 57.405930 57.413800 57.408054 57.398045 57.405683 57.400957 57.377572 57.390137 57.396656 57.381257 105.852446 105.843681 105.845149 6.101703778261D+02 PT2557.800S Tue Jun 6 17:25:30 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.192974 -0.222468 -0.407244 -0.085946 -0.136194 -0.372985 -0.349001 0.464306 -0.434984 -0.357050 -0.234488 -0.232613 -0.239908 0.203093 0.196067 0.188238 0.235880 0.255622 0.184153 0.232925 0.272796 0.340422 0.229625 0.231074 0.231655 0.00000 -9.95812 -9.95790 -9.91727 -9.90685 -9.90605 -9.90598 -9.90452 -9.90441 -0.98773 -0.92830 -0.92207 -0.77884 -0.72611 -0.68248 -0.67397 -0.62942 -0.61341 -0.54423 -0.54334 -0.52464 -0.47948 -0.46508 -0.45422 -0.44216 -0.42624 -0.41679 -0.39524 -0.39244 -0.38975 -0.37352 -0.36620 -0.35925 -0.32135 -0.31586 -0.30395 -0.30256 -0.28316 -0.27707 -0.24669 -0.23958 -0.22509 -0.22416 -0.21114 -0.04327 -0.03656 0.03727 0.04031 0.07222 0.08405 0.10008 0.10128 0.10323 0.11148 0.12184 0.13121 0.13398 0.14144 0.15429 0.16526 0.16595 0.16761 0.18114 0.19431 0.19597 0.20542 0.22050 0.22490 0.25061 0.27426 0.27579 0.28134 0.29639 0.30242 0.30498 0.31092 0.31402 0.32703 0.34032 0.34102 0.35997 0.36180 0.37027 0.37579 0.38734 0.39879 0.40405 0.40605 0.40729 0.42942 0.43348 0.44650 0.46463 0.47989 0.49122 0.49631 0.52983 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13244 0.85928 0.94922 0.91616 1.01705 1.18478 1.19711 0.26347 0.35660 0.37749 1.13244 0.85928 0.94938 0.91585 0.98581 1.09529 1.31772 0.22754 0.31088 0.45817 1.13236 0.85947 0.94665 0.91135 1.10634 1.31188 1.01911 0.33160 0.51104 0.30288 1.17443 0.81418 0.74618 0.50604 0.94349 0.87213 0.73655 0.22332 0.03056 0.03037 1.17456 0.81394 0.75904 0.57197 0.88072 0.71951 0.88611 0.02216 0.06914 0.16034 1.17442 0.81411 0.74657 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-0.357003 -0.355596 0.355819 -0.388404 -0.386181 -0.219195 -0.219554 -0.236696 0.225052 0.196885 0.187606 0.258451 0.258312 0.187152 0.263111 0.261954 0.360014 0.226782 0.226798 0.228051 0.00000 -4.50363557e-02 3.68348734e-01 -1.06120292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1145 0.9362 -2.6973 2.8575 -70.6928 -72.9848 -78.7404 -4.0333 11.2410 1.0329 3.4465 1.1546 -4.6011 -4.0333 11.2410 1.0329 59.2909 -13.0405 -12.7012 9.5914 2.7580 -29.8871 7.1409 -3.0563 -3.7649 4.7961 -2787.1541 -527.3081 -273.1625 37.4172 190.4432 78.2745 -36.9876 8.9950 -61.5404 -516.6722 -593.0088 -138.0674 10.8992 0.0836 36.2968 0 -613.1296636 4.719E-9 4.755E-5 2.5623985,0.8583868,-3.4207853,-2.9986938,8.3574398,0.7679105 C01 [X(C10H12O3)] -0.0450364 0.3683487 -1.0612029 @ -0.000044000 0.000016818 -0.000011725 -0.000045546 -0.000035416 0.000004479 -0.000031738 0.000030108 -0.000059566 -0.000019570 -0.000077217 0.000072035 0.000058686 0.000116626 -0.000029317 0.000018017 -0.000011159 0.000054926 0.000054956 -0.000012296 -0.000081262 -0.000040491 -0.000266620 -0.000004958 0.000055025 0.000128969 0.000018851 -0.000015886 0.000062449 -0.000013914 -0.000043807 0.000017746 -0.000007223 0.000054205 0.000058538 0.000017271 -0.000006240 -0.000052037 -0.000013742 0.000014985 0.000012854 -0.000005642 -0.000011292 -0.000001970 0.000000112 -0.000011442 0.000009071 -0.000023992 0.000008625 -0.000004363 -0.000001993 -0.000004087 0.000017636 0.000027803 0.000003624 0.000015836 0.000021693 -0.000004551 -0.000031782 0.000031507 -0.000010614 0.000012762 0.000012214 0.000027210 0.000007413 0.000001596 0.000001791 -0.000000740 -0.000007472 -0.000003709 -0.000004119 0.000002317 -0.000004152 -0.000009108 -0.000003995 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074362 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7780.inp" -scrdir="/scratch/" chk=000074362-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 000074362 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000217 0.000065 0.039039 0.013282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.8701823247 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419273 0.000000 2.979206 2.984925 0.000000 2.472304 2.474795 1.464412 0.000000 1.467589 1.467597 3.554420 2.863922 0.000000 1.483167 2.880399 2.477816 1.543929 2.418284 0.000000 2.878627 1.482897 2.479082 1.543977 2.418752 2.518207 0.000000 2.429635 2.429508 4.660265 4.264338 1.513903 3.752860 3.753048 0.000000 2.790988 3.703234 5.393351 5.095342 2.538835 4.236845 4.911160 1.415583 0.000000 3.708549 2.797025 5.411287 5.103345 2.538103 4.914656 4.240730 1.415990 2.450170 0.000000 4.182354 4.837723 6.630632 6.444819 3.836137 5.642144 6.163559 2.449348 1.412723 2.826340 0.000000 4.842076 4.186082 6.645340 6.451155 3.835600 6.166505 5.644821 2.449593 2.826489 1.412592 2.445961 0.000000 5.036219 5.035631 7.181600 7.030630 4.345930 6.475007 6.474753 2.832664 2.451141 2.451097 1.414213 1.414415 0.000000 3.433877 3.435031 2.050638 1.104639 3.853899 2.188579 2.187769 5.307912 6.125293 6.130932 7.496652 7.501241 8.102420 0.000000 2.098565 2.099028 4.207611 3.169793 1.119851 2.600165 2.603287 2.197361 3.092725 3.081764 4.350724 4.342767 4.859069 3.953415 0.000000 2.133938 3.317720 3.440299 2.202539 2.699065 1.112149 2.821643 4.070520 4.552923 5.217908 5.957008 6.478479 6.793866 2.521336 2.391324 0.000000 2.067970 3.843709 2.669619 2.191738 3.337884 1.100107 3.482225 4.495992 4.717549 5.740049 6.080932 6.903072 7.052260 2.583438 3.601083 1.813721 0.000000 3.840457 2.067409 2.670918 2.191700 3.337859 3.482073 1.100109 4.495402 5.732682 4.724252 6.896409 6.085532 7.050838 2.582716 3.604814 3.855773 4.334482 0.000000 3.319943 2.133882 3.440308 2.201312 2.702977 2.821893 1.112311 4.074546 5.225748 4.551946 6.485627 5.956924 6.797659 2.517701 2.398626 2.670681 3.855307 1.813505 0.000000 2.436349 4.051097 5.227904 4.901493 2.733089 3.789045 5.026169 2.170981 1.094021 3.436605 2.184923 3.920350 3.446756 5.861920 3.196705 4.088382 4.072876 5.945698 5.321009 0.000000 4.059278 2.448612 5.259877 4.915873 2.731954 5.032108 3.796528 2.171493 3.436640 1.094064 3.920225 2.184718 3.446718 5.872095 3.178470 5.310724 5.957336 4.087236 4.082575 4.331719 0.000000 2.597299 2.610612 0.993474 1.996249 3.113801 2.635854 2.643762 3.973053 4.662001 4.687546 5.816150 5.836800 6.329413 2.870383 3.974464 3.677441 2.892278 2.903568 3.683646 4.588572 4.633527 0.000000 4.817686 5.806866 7.341465 7.196944 4.712336 6.250811 7.072085 3.440621 2.175340 3.922101 1.095775 3.440052 2.179817 8.225865 5.184361 6.554362 6.541471 7.849224 7.390363 2.515903 5.015940 6.531969 0.000000 5.813089 4.823806 7.365159 7.207087 4.711583 7.076604 6.255252 3.440944 3.922243 2.175288 3.440024 1.095766 2.180010 8.233356 5.172477 7.381415 7.858997 6.549951 6.551781 5.016062 2.515719 6.564728 4.347227 0.000000 6.098950 6.098364 8.211639 8.113138 5.441783 7.549973 7.549691 3.928584 3.444164 3.444178 2.181218 2.181486 1.095920 9.189823 5.931528 7.868217 8.090714 8.089211 7.872010 4.354031 4.354063 7.331975 2.512902 2.513262 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,4,5,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:25OOOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2;s1s4;s2s4;s5;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0160662 0.4422817 0.3980600 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= 5253 NPrTT= 26874 LenC2= 4915 LenP2D= 16975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.948616077673 -612.989010181724 -0.040394104051 -613.115820180722 -0.126809998998 -613.126180634168 -0.010360453446 -613.129537455154 -0.003356820986 -613.129763826340 -0.000226371185 -613.129793950414 -0.000030124075 -613.129796963696 -0.000003013281 -613.129618296085 0.000178667610 -613.129618590975 -0.000000294890 -613.129618588595 0.000000002380 -613.129618663062 -0.000000074467 -613.129618664820 -0.000000001758 -613.129618665041 -0.000000000221 -613.129618665085 -0.000000000044 -613.129618665097 -0.000000000012 -613.129618665 16 6.101705666878e+02 -3.018161571983e+03 1.001991204306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.08D+02 8.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 4.53D+01 1.66D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.93D-01 8.57D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 4.49D-05 1.49D-03. 54 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.27D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 8.05D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.47D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.071 0.060 112.149 -11.804 -0.135 71.669 240.499 0.083 219.981 -27.061 -0.415 118.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.800S Tue Jun 6 17:30:06 2017 -18.78361 -18.78334 -18.75894 -10.00864 -9.96515 -9.95812 -9.95790 -9.91726 -9.90685 -9.90605 -9.90598 -9.90452 -9.90441 -0.98773 -0.92831 -0.92207 -0.77883 -0.72611 -0.68248 -0.67397 -0.62942 -0.61341 -0.54423 -0.54334 -0.52464 -0.47947 -0.46508 -0.45422 -0.44216 -0.42624 -0.41679 -0.39524 -0.39244 -0.38975 -0.37352 -0.36620 -0.35926 -0.32135 -0.31586 -0.30395 -0.30256 -0.28316 -0.27707 -0.24669 -0.23958 -0.22509 -0.22416 -0.21114 -0.04326 -0.03656 0.03727 0.04032 0.07222 0.08405 0.10010 0.10128 0.10323 0.11148 0.12184 0.13121 0.13398 0.14144 0.15430 0.16527 0.16595 0.16761 0.18113 0.19431 0.19597 0.20542 0.22051 0.22491 0.25062 0.27426 0.27574 0.28134 0.29639 0.30243 0.30496 0.31094 0.31403 0.32703 0.34033 0.34104 0.35997 0.36180 0.37028 0.37581 0.38734 0.39879 0.40405 0.40603 0.40733 0.42942 0.43348 0.44655 0.46462 0.47989 0.49121 0.49629 0.52986 0.57019 0.62116 0.62601 0.63047 0.65129 0.65865 0.71170 0.71254 0.74997 0.77970 0.84609 0.84670 0.86394 0.87922 0.88283 0.90408 0.92184 0.93778 0.95317 0.98381 1.00236 1.00885 1.04372 1.04791 1.07187 1.09434 1.10148 1.11426 1.13932 1.17203 1.18377 1.21435 1.24789 1.30894 1.33426 1.38527 1.48247 1.64061 1.71900 1.85041 22.31251 22.43828 22.51777 22.54334 22.55827 22.58967 22.61864 22.65821 22.68327 22.77745 41.48416 41.51766 41.55463 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.253626 -0.252428 -0.432712 -0.077127 -0.057194 -0.356992 -0.355641 0.355770 -0.388356 -0.386201 -0.219232 -0.219565 -0.236682 0.225037 0.196780 0.187594 0.258419 0.258299 0.187141 0.263112 0.261959 0.360008 0.226795 0.226805 0.228036 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 O O C C C C C C C C C C -0.253626 -0.252428 -0.072704 0.147909 0.139586 0.089021 0.089799 0.355770 -0.125244 -0.124242 0.007564 0.007240 -0.008646 0.00000 6.46699154e-02 6.44647915e-03 -1.12225630e+00 1.51070962e+02 6.02366631e-02 1.12148687e+02 -1.18044545e+01 -1.35479486e-01 7.16693259e+01 -14.2111 -8.1347 -5.3964 -0.0012 -0.0009 -0.0009 29.7803 64.2409 131.1588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5754 64.2325 131.1378 149.2374 176.4595 232.7438 293.9073 368.1564 382.0539 390.9777 403.4532 425.1279 458.5466 500.4236 550.6888 615.3961 634.7125 702.4815 743.7919 776.9072 790.3908 860.7888 864.3869 866.8176 892.8260 917.9988 927.8849 940.5814 956.4308 985.7104 990.4305 999.7238 1017.7886 1033.2343 1075.0380 1084.3513 1107.7614 1172.3307 1183.9706 1194.5990 1198.5590 1214.1946 1283.9934 1285.7379 1308.0776 1319.9774 1346.7076 1347.3676 1362.3394 1372.0034 1384.5316 1435.5643 1439.1187 1449.0408 1484.4968 1594.6924 1617.8162 2864.1247 2949.2700 2958.9378 3052.9882 3107.6248 3110.2010 3125.3032 3137.5602 3153.6166 3166.3705 3173.0388 3532.4303 3.9992 5.7530 4.9632 4.6590 3.3859 5.5420 5.1395 2.0648 2.5742 1.9332 2.8643 1.8387 3.6049 5.3630 5.5830 6.4309 5.3618 2.1642 1.6002 5.1056 4.0225 1.2795 2.6327 3.7509 2.5950 3.4715 3.3402 1.9521 2.7186 1.3795 6.0627 1.3247 3.7972 2.2593 1.8869 1.5734 2.3000 1.0529 1.1141 1.0831 1.1234 1.8352 1.8000 1.4656 1.2379 1.2290 1.2575 1.7272 1.3166 1.1894 8.3293 1.8667 1.1910 1.0973 2.4389 6.4105 6.1469 1.0809 1.0681 1.0682 1.0863 1.0949 1.0971 1.0850 1.0894 1.0944 1.0950 1.0992 1.0652 0.0021 0.0140 0.0503 0.0611 0.0621 0.1769 0.2616 0.1649 0.2214 0.1741 0.2747 0.1958 0.4466 0.7913 0.9975 1.4349 1.2727 0.6292 0.5216 1.8157 1.4806 0.5586 1.1590 1.6605 1.2187 1.7237 1.6944 1.0175 1.4652 0.7897 3.5040 0.7801 2.3176 1.4211 1.2848 1.0900 1.6629 0.8526 0.9202 0.9107 0.9508 1.5941 1.7484 1.4275 1.2479 1.2617 1.3437 1.8474 1.4397 1.3191 9.4073 2.2665 1.4533 1.3575 3.1667 9.6049 9.4791 5.2243 5.4737 5.5102 5.9658 6.2301 6.2527 6.2440 6.3187 6.4125 6.4680 6.5207 7.8309 0.6268 1.0565 3.0122 6.2156 7.6262 4.0003 3.6858 16.3798 5.6471 2.7639 0.0097 89.9709 0.0793 6.8968 14.2447 0.1879 3.7136 35.5337 94.6819 7.6934 18.5357 3.4624 0.3503 17.0799 67.6876 16.0961 43.6947 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