Gaussian 09 GINC-KIMIK2133 CBGUSER 000041126 EM64L-G09RevD.01 9-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20767.inp" -scrdir="/scratch/" chk=000041126.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 000041126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 6 7 10 4 11 12 5 8 6 9 13 14 15 16 17 18 19 20 21 1.223 1.5286 1.5071 1.5186 1.0962 1.5028 1.0958 1.0958 1.3393 1.4923 1.4773 1.4813 1.0946 1.0954 1.0957 1.0948 1.0929 1.0948 1.0947 1.0949 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 4 4 11 3 3 5 4 4 6 1 1 2 2 2 2 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 10 7 10 10 4 11 12 11 12 12 5 8 8 6 9 9 2 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 102.5186 113.1305 110.1628 111.7696 108.4477 110.4799 104.9675 112.2911 110.3301 110.5019 110.7312 108.0347 114.6743 118.1122 127.2101 105.7294 132.1756 122.0943 124.8142 123.3454 111.8367 110.8248 110.7064 111.4698 108.097 108.3108 107.2893 110.159 112.73 110.1778 107.6221 108.3606 107.6474 110.3191 110.3362 112.484 108.2638 107.6457 107.6439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 10 10 10 3 3 7 7 10 10 3 3 3 6 6 6 10 10 10 2 2 11 11 12 12 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 4 11 12 4 11 12 4 11 12 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 5 8 5 8 5 8 6 9 6 9 16 17 18 16 17 18 1 2 1 2 19 20 21 19 20 21 4.8991 -115.1946 124.2272 125.4272 5.3336 -115.2447 -110.3679 129.5384 8.9602 175.6589 -5.0226 54.1947 -126.4868 -67.8361 111.4824 60.8659 -179.1961 -59.8504 175.9783 -64.0837 55.2619 -63.1656 56.7724 176.1181 -3.6335 176.9899 117.6417 -61.735 -122.6927 57.9306 0.4911 -179.203 179.8007 0.1066 -60.1416 179.6303 59.357 120.5696 0.3416 -119.9318 -177.6567 3.013 2.0757 -177.2545 -120.4042 120.0154 -0.1992 59.9434 -59.637 -179.8516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3014 LenP2D= 11000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.21D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00090 0.00226 0.00599 0.01100 0.01285 0.01722 0.02799 0.03917 0.04156 0.04584 0.05604 0.05749 0.05773 0.06331 0.07013 0.07123 0.07343 0.07530 0.08583 0.09220 0.13936 0.15559 0.15894 0.15962 0.15995 0.16008 0.16028 0.16042 0.16099 0.16176 0.20495 0.23177 0.24900 0.25047 0.26028 0.29637 0.29734 0.30568 0.31747 0.32963 0.33642 0.34081 0.34135 0.34170 0.34182 0.34191 0.34240 0.34267 0.34298 0.34310 0.34364 0.34483 0.34616 0.36205 0.56916 0.87906 RFO step: Lambda=-3.76971262D-08. 1 2 3 0.00615632 0.00005471 0.00000000 0.00005286 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38904 2.93363 2.92212 2.91847 2.09533 2.88572 2.09607 2.09346 2.60007 2.84191 2.81183 2.84427 2.08834 2.08657 2.08974 2.09451 2.08323 2.09317 2.09128 2.08786 2.08460 1.81470 2.01637 1.91898 1.95297 1.86375 1.89093 1.84097 1.94172 1.96894 1.92266 1.93857 1.85246 1.95569 2.09992 2.22753 1.90787 2.26484 2.11040 2.18470 2.19737 1.90110 1.94058 1.91886 1.93528 1.89660 1.88841 1.88262 1.92995 1.96623 1.93435 1.88329 1.85474 1.89100 1.93275 1.91800 1.96734 1.85308 1.88769 1.90107 0.08444 -2.00008 2.20351 2.23133 0.14680 -1.93279 -1.90543 2.29323 0.21363 3.05222 -0.08321 0.86431 -2.27112 -1.20200 1.94575 1.16521 -3.01686 -0.93656 -3.04607 -0.94496 1.13534 -0.99598 1.10513 -3.09776 -0.06124 3.08993 2.03587 -1.09615 -2.19990 0.95127 0.00833 -3.11998 3.13948 0.01117 -1.11176 3.06245 0.94042 2.04104 -0.06793 -2.18997 -3.08620 0.04918 0.04349 -3.10432 -1.87851 2.36289 0.23888 1.27769 -0.76409 -2.88810 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 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 0.00001 -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 0.00000 -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 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00011 0.00007 0.00014 -0.00006 -0.00005 -0.00007 0.00004 -0.00005 0.00008 0.00014 0.00004 0.00000 0.00004 0.00000 0.00001 0.00005 -0.00004 0.00007 -0.00009 0.00008 0.00006 -0.00009 0.00022 -0.00047 0.00034 -0.00001 0.00001 0.00021 -0.00021 0.00028 -0.00031 0.00003 0.00014 0.00006 -0.00020 -0.00004 -0.00012 0.00016 -0.00006 0.00004 0.00002 0.00015 -0.00012 0.00000 -0.00008 0.00000 0.00005 0.00001 -0.00011 0.00003 -0.00017 0.00013 0.00013 0.00031 -0.00032 -0.00009 0.00037 -0.00047 0.00023 -0.00173 -0.00218 -0.00223 -0.00234 -0.00279 -0.00283 -0.00225 -0.00270 -0.00274 0.00101 0.00149 0.00137 0.00184 0.00143 0.00191 0.00166 0.00157 0.00156 0.00131 0.00123 0.00121 0.00144 0.00136 0.00135 0.00149 0.00116 0.00190 0.00157 0.00192 0.00159 -0.00055 -0.00067 -0.00019 -0.00032 -0.00236 -0.00207 -0.00218 -0.00275 -0.00246 -0.00257 -0.00015 -0.00064 -0.00004 -0.00052 0.01391 0.01347 0.01346 0.01377 0.01333 0.01332 -0.00001 0.00000 0.00008 -0.00011 0.00006 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00005 0.00000 -0.00003 0.00009 -0.00015 0.00018 -0.00017 0.00005 0.00001 -0.00013 0.00000 0.00002 0.00010 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00010 -0.00011 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00009 -0.00007 0.00003 0.00010 -0.00014 0.00006 -0.00005 0.00001 0.00001 0.00058 0.00061 0.00071 0.00085 0.00088 0.00098 0.00086 0.00089 0.00099 -0.00062 -0.00057 -0.00083 -0.00077 -0.00088 -0.00083 -0.00013 -0.00012 -0.00013 0.00004 0.00005 0.00004 -0.00003 -0.00002 -0.00003 -0.00042 -0.00033 -0.00055 -0.00046 -0.00049 -0.00040 0.00005 -0.00007 -0.00004 -0.00017 0.00178 0.00168 0.00166 0.00189 0.00178 0.00176 0.00039 0.00034 0.00050 0.00045 0.00544 0.00553 0.00557 0.00531 0.00539 0.00544 -0.00009 0.00011 0.00014 0.00003 0.00000 -0.00005 -0.00005 0.00005 -0.00002 0.00009 0.00016 0.00010 0.00001 0.00005 0.00002 0.00000 0.00002 0.00000 0.00010 -0.00014 0.00008 0.00003 0.00000 0.00007 -0.00028 0.00017 0.00004 0.00001 0.00009 -0.00021 0.00030 -0.00020 0.00002 0.00012 0.00007 -0.00018 -0.00002 -0.00002 0.00005 -0.00003 0.00005 -0.00002 0.00016 -0.00012 0.00001 -0.00008 -0.00002 0.00003 -0.00002 -0.00011 0.00000 -0.00007 0.00005 0.00016 0.00041 -0.00046 -0.00003 0.00033 -0.00046 0.00025 -0.00115 -0.00157 -0.00151 -0.00149 -0.00191 -0.00185 -0.00139 -0.00181 -0.00175 0.00039 0.00092 0.00054 0.00107 0.00055 0.00108 0.00153 0.00146 0.00143 0.00135 0.00128 0.00125 0.00141 0.00134 0.00132 0.00107 0.00083 0.00134 0.00110 0.00143 0.00120 -0.00049 -0.00074 -0.00023 -0.00048 -0.00058 -0.00040 -0.00053 -0.00086 -0.00068 -0.00081 0.00024 -0.00030 0.00046 -0.00007 0.01936 0.01899 0.01903 0.01908 0.01872 0.01876 2.38895 2.93373 2.92227 2.91851 2.09533 2.88567 2.09602 2.09351 2.60004 2.84201 2.81199 2.84438 2.08835 2.08662 2.08976 2.09451 2.08325 2.09317 2.09138 2.08772 2.08469 1.81473 2.01637 1.91905 1.95268 1.86392 1.89096 1.84098 1.94181 1.96873 1.92296 1.93837 1.85248 1.95581 2.09998 2.22735 1.90785 2.26482 2.11044 2.18466 2.19742 1.90108 1.94074 1.91874 1.93529 1.89652 1.88839 1.88265 1.92993 1.96612 1.93435 1.88322 1.85479 1.89116 1.93315 1.91754 1.96731 1.85340 1.88723 1.90132 0.08329 -2.00165 2.20199 2.22984 0.14490 -1.93465 -1.90682 2.29143 0.21188 3.05261 -0.08229 0.86486 -2.27005 -1.20145 1.94683 1.16674 -3.01540 -0.93513 -3.04472 -0.94368 1.13659 -0.99457 1.10647 -3.09644 -0.06017 3.09076 2.03721 -1.09504 -2.19847 0.95246 0.00783 -3.12072 3.13925 0.01069 -1.11234 3.06206 0.93989 2.04018 -0.06860 -2.19077 -3.08596 0.04888 0.04395 -3.10439 -1.85916 2.38189 0.25791 1.29677 -0.74537 -2.86934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.034156 0.006156 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.718721e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 6 7 10 4 11 12 5 8 6 9 13 14 15 16 17 18 19 20 21 1.2642 1.5524 1.5463 1.5444 1.1088 1.5271 1.1092 1.1078 1.3759 1.5039 1.488 1.5051 1.1051 1.1042 1.1058 1.1084 1.1024 1.1077 1.1067 1.1048 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 2 2 2 4 4 11 3 3 5 4 4 6 1 1 2 2 2 2 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 10 7 10 10 4 11 12 11 12 12 5 8 8 6 9 9 2 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 103.9745 115.5298 109.9493 111.8967 106.7852 108.3423 105.4796 111.2526 112.8118 110.1603 111.0718 106.1382 112.0527 120.3164 127.6282 109.3132 129.7657 120.9168 125.1738 125.9001 108.925 111.1869 109.9425 110.8835 108.667 108.1979 107.866 110.5782 112.6568 110.8301 107.9047 106.2688 108.3462 110.7384 109.8934 112.7205 106.1736 108.1567 108.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 10 10 10 3 3 7 7 10 10 3 3 3 6 6 6 10 10 10 2 2 11 11 12 12 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 4 6 6 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 4 11 12 4 11 12 4 11 12 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 5 8 5 8 5 8 6 9 6 9 16 17 18 16 17 18 1 2 1 2 19 20 21 19 20 4.8381 -114.5963 126.2516 127.8456 8.4112 -110.741 -109.1731 131.3925 12.2403 174.8792 -4.7678 49.5215 -130.1255 -68.8698 111.4832 66.7618 -172.8533 -53.661 -174.527 -54.1421 65.0502 -57.0655 63.3193 -177.4884 -3.5089 177.04 116.6466 -62.8045 -126.0452 54.5037 0.4772 -178.7617 179.879 0.64 -63.6993 175.4657 53.8819 116.9431 -3.8919 -125.4758 -176.8261 2.8177 2.492 -177.8642 -107.6309 135.3838 13.6869 73.2063 -43.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423112 0.000000 3.557767 1.528636 0.000000 3.413330 2.404491 1.502753 0.000000 2.379943 2.471831 2.394275 1.339343 0.000000 1.222955 1.507094 2.367865 2.246986 1.477276 0.000000 3.000828 1.518625 2.542987 3.567242 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13244 0.85923 0.97328 0.83181 1.27716 1.14623 0.98079 0.37270 0.25721 0.35173 1.17422 0.81407 0.72754 0.53797 0.88550 0.87140 0.91311 0.03832 0.06018 0.15636 1.17420 0.81415 0.72532 0.63654 0.87128 0.90830 0.92803 0.06976 0.16262 0.26185 1.17446 0.81385 0.76038 0.39246 0.90079 0.93654 0.72356 -0.09273 -0.06397 0.17541 1.17434 0.81386 0.75357 0.37400 0.90307 0.93070 0.78376 0.01352 -0.06655 0.22215 1.17459 0.81370 0.79418 0.35031 0.91499 0.89357 0.68816 0.10171 0.08942 0.17098 1.17421 0.81432 0.72750 0.68666 0.89820 0.93104 0.89712 0.18984 0.23411 0.18165 1.17414 0.81428 0.72558 0.70791 0.89926 0.93198 0.92756 0.16218 0.24090 0.22022 1.17413 0.81431 0.72576 0.68938 0.91677 0.90471 0.93900 0.19956 0.17277 0.23263 0.51631 0.22168 0.51463 0.24790 0.51582 0.25396 0.51537 0.26452 0.51229 0.23956 0.51369 0.26740 0.51086 0.25380 0.51478 0.25201 0.51107 0.25404 0.50974 0.24078 0.50952 0.23986 0.51495 0.26972 2.2796 -3.3005 0.0210 4.0113 -53.8689 -57.9614 -53.4778 5.1574 -0.3618 -0.7458 1.2338 -2.8587 1.6249 5.1574 -0.3618 -0.7458 1.7929 -3.3885 5.0254 11.1496 -4.0814 1.2799 -3.2316 2.3361 0.6778 0.7327 -921.0174 -648.7262 -112.4739 -6.5250 -6.6793 6.2695 0.2862 -5.2367 -1.3644 -270.4394 -175.7458 -114.8061 -2.9641 0.5785 -7.3836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.498327 0.000000 3.668535 1.552409 0.000000 3.549037 2.450976 1.527057 0.000000 2.453231 2.469331 2.408885 1.375896 0.000000 1.264223 1.546321 2.441411 2.336942 1.487956 0.000000 3.053575 1.544390 2.619481 3.676704 3.663271 2.560756 0.000000 4.971465 3.885327 2.629064 1.503876 2.584830 3.807655 5.034530 0.000000 3.014867 3.900634 3.885300 2.609174 1.505125 2.603988 4.991538 3.257024 0.000000 2.852513 1.108800 2.194082 3.118845 3.117817 2.147283 2.166184 4.477309 4.464163 0.000000 4.323632 2.211019 1.109192 2.174796 3.128345 3.167126 2.650518 2.941875 4.533942 3.003612 0.000000 4.457148 2.229517 1.107809 2.185314 3.195202 3.264082 3.316951 2.898604 4.609024 2.370546 1.772185 0.000000 4.080174 2.200008 2.951609 4.286909 4.531071 3.523678 1.105101 5.518078 5.941451 2.499354 2.812443 3.356224 0.000000 2.771954 2.183476 3.554358 4.437541 4.115670 2.762165 1.104165 5.878957 5.273815 2.521225 3.721364 4.228838 1.794862 0.000000 3.370140 2.196728 2.848573 3.693704 3.709135 2.863909 1.105841 4.927593 4.935369 3.095260 2.539964 3.736835 1.790932 1.786412 0.000000 5.573148 4.274712 2.949682 2.159133 3.280355 4.386803 5.537278 1.108365 3.979541 4.631220 3.387071 2.789791 5.879907 6.399846 5.599475 0.000000 5.217539 4.625792 3.568323 2.180408 2.770433 4.200079 5.789827 1.102398 2.887878 5.232922 3.911285 3.924390 6.397965 6.535741 5.617799 1.787466 0.000000 5.589391 4.277811 2.884776 2.161769 3.326277 4.407598 5.167151 1.107658 4.058994 4.992327 2.765508 3.190658 5.545574 6.111234 4.885294 1.772917 1.791891 0.000000 3.214589 4.327075 4.445419 3.250372 2.160952 3.003465 5.544261 3.873240 1.106657 4.642540 5.259711 5.000020 6.469481 5.716666 5.670264 4.359259 3.481468 4.821504 0.000000 2.814466 4.233591 4.476160 3.374342 2.148905 2.791572 5.051001 4.138830 1.104849 4.882510 5.000757 5.337996 6.092293 5.170919 4.876213 4.969910 3.774586 4.786244 1.768202 0.000000 4.073997 4.643785 4.289133 2.822418 2.182854 3.527954 5.734728 2.931120 1.103125 5.267821 4.811543 4.955267 6.628623 6.146429 5.559025 3.694493 2.233648 3.666260 1.789527 1.796690 0.000000 2.1641223 1.4805034 0.9343770 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 10932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.498488923733 -386.586143916506 -0.087654992773 -386.663263452585 -0.077119536079 -386.173948361322 0.489315091262 -386.700384579482 -0.526436218160 -386.745584581457 -0.045200001975 -386.746776871199 -0.001192289742 -386.746890521645 -0.000113650446 -386.746904739541 -0.000014217896 -386.746831819329 0.000072920211 -386.746831738087 0.000000081242 -386.746831956328 -0.000000218241 -386.746832001279 -0.000000044951 -386.746832013257 -0.000000011978 -386.746832014330 -0.000000001073 -386.746832014349 -0.000000000019 -386.746832014343 0.000000000005 -386.746832014 17 3.854359923623e+02 -1.803758230472e+03 5.799071420882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22527152. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96875193e-01 -1.29850273e+00 8.26793169e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036294641 0.054620746 -0.001717982 0.003993729 -0.010559971 -0.004260300 -0.001008878 -0.002445172 0.007568026 0.027837528 -0.030024307 -0.001805190 -0.016238458 0.007413978 0.001729552 0.020850056 -0.010294607 0.003310744 -0.010941525 0.001488610 -0.000751172 0.002377856 0.004549350 -0.000667759 0.005533072 0.000411366 -0.001120471 -0.004102926 0.000766203 0.005525739 -0.001022664 -0.005758990 -0.004529521 0.003417839 -0.008087828 0.003289039 -0.002873385 -0.006400794 0.000394190 -0.004507263 0.004113067 0.000266237 0.002878930 -0.000170587 -0.005821571 0.002324997 -0.006684644 0.004896188 0.004863238 0.004597963 -0.000949641 0.001220129 -0.007328303 -0.004550112 -0.002195968 0.006291360 0.003360598 -0.003069669 0.005805884 -0.003405129 0.006958001 -0.002303325 -0.000761463 0.054620746 0.011217699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.757038159697 -386.757056090649 -0.000017930953 -386.757055964114 0.000000126535 -386.757056127894 -0.000000163780 -386.757056137181 -0.000000009287 -386.757056140465 -0.000000003284 -386.757056140583 -0.000000000119 -386.757056140580 0.000000000004 -386.757056141 8 3.847456815180e+02 -1.786691700650e+03 5.718023938442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22525754. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -18.738387 -9.968347 -9.931378 -9.911206 -9.909079 -9.907841 -9.906076 -9.890857 -9.885768 -0.931169 -0.782662 -0.704851 -0.675789 -0.636036 -0.598487 -0.561564 -0.493354 -0.450376 -0.427955 -0.405625 -0.392903 -0.378461 -0.367822 -0.365574 -0.352202 -0.348895 -0.332423 -0.323013 -0.319257 -0.310656 -0.296015 -0.288273 -0.219776 -0.187047 -0.074744 0.020371 0.077498 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13253 0.85916 0.97695 0.85373 1.25983 1.12752 0.98064 0.38079 0.27820 0.36296 1.17431 0.81409 0.72501 0.56868 0.87262 0.85196 0.90464 0.03855 0.06500 0.15202 1.17426 0.81418 0.72355 0.66094 0.85820 0.89886 0.92058 0.07864 0.16637 0.25043 1.17452 0.81390 0.76092 0.42413 0.89319 0.92106 0.71088 -0.09452 -0.06250 0.18533 1.17441 0.81392 0.75287 0.41246 0.89176 0.91335 0.77577 -0.00987 -0.08189 0.23505 1.17468 0.81377 0.79140 0.37683 0.90455 0.87668 0.67158 0.10014 0.08701 0.18070 1.17425 0.81436 0.72590 0.69741 0.88513 0.92802 0.89130 0.18457 0.23201 0.18823 1.17418 0.81431 0.72350 0.72425 0.88890 0.92794 0.92180 0.16032 0.24171 0.22084 1.17417 0.81433 0.72326 0.70917 0.91083 0.89665 0.92973 0.20522 0.17785 0.23019 0.51093 0.24114 0.50872 0.26080 0.51076 0.26112 0.51113 0.27327 0.50772 0.24283 0.50999 0.27496 0.50474 0.25866 0.51019 0.25534 0.50590 0.26126 0.50567 0.25312 0.50539 0.23973 0.51096 0.27801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.212312 -0.166872 -0.546025 0.273073 0.122167 0.022666 -0.721169 -0.797755 -0.771415 0.247924 0.230483 0.228112 0.215597 0.249443 0.215051 0.236597 0.234471 0.232842 0.241210 0.254875 0.211035 0.00000 9.92533813e-01 -1.37681842e+00 4.46283115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5228 -3.4995 0.1134 4.3155 -53.6074 -57.9695 -54.1326 4.9180 -0.3555 -0.5917 1.6291 -2.7330 1.1039 4.9180 -0.3555 -0.5917 4.5803 -5.5668 6.4756 12.8121 -6.1144 1.6447 -2.8289 1.7922 1.2845 0.7060 -963.1500 -667.4795 -113.1514 -3.9549 -13.7792 9.4075 0.5043 -9.2910 1.4935 -280.1460 -182.7683 -118.5896 -2.7130 -1.3031 -6.0042 0 -386.7570561 7.261E-9 1.228E-5 1.2112211,-2.0319159,0.8206949,3.6564261,-0.2643392,-0.439939 C01 [X(C8H12O1)] 0.9925338 -1.3768184 0.0446283 @ 0.000000720 0.000001739 -0.000009445 -0.000021348 -0.000012245 -0.000031907 0.000007283 0.000013578 0.000038786 0.000012470 -0.000000357 0.000013770 -0.000002591 -0.000014156 -0.000036451 0.000015780 0.000014998 0.000006711 0.000004319 0.000004803 0.000018070 0.000010561 0.000015779 0.000014531 0.000009020 -0.000013275 -0.000011942 0.000007159 0.000010286 0.000012160 -0.000005673 0.000002403 -0.000001289 -0.000004158 -0.000002561 -0.000000867 -0.000001512 0.000003099 0.000004471 -0.000002010 0.000002527 0.000001935 -0.000004041 0.000001730 0.000002398 -0.000014536 -0.000022204 -0.000014591 -0.000006011 -0.000010605 0.000008731 -0.000000355 -0.000001395 -0.000016588 0.000003709 0.000008310 -0.000004286 -0.000004065 0.000000519 0.000014586 -0.000004722 -0.000002972 -0.000008784 112.08500000000001 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000041126 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23505.inp" -scrdir="/scratch/" chk=000041126-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 000041126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000089 0.000031 0.031986 0.007376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.3865711457 114 264 114 34 34 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 21 21 21 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 0 112.08500000000001 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.498327 0.000000 3.668535 1.552409 0.000000 3.549036 2.450977 1.527056 0.000000 2.453230 2.469332 2.408885 1.375897 0.000000 1.264224 1.546321 2.441410 2.336941 1.487956 0.000000 3.053575 1.544390 2.619481 3.676704 3.663271 2.560756 0.000000 4.971465 3.885327 2.629064 1.503876 2.584830 3.807655 5.034530 0.000000 3.014866 3.900634 3.885300 2.609174 1.505124 2.603988 4.991538 3.257024 0.000000 2.852512 1.108799 2.194082 3.118845 3.117816 2.147282 2.166183 4.477309 4.464163 0.000000 4.323632 2.211020 1.109193 2.174795 3.128346 3.167126 2.650519 2.941875 4.533942 3.003613 0.000000 4.457148 2.229517 1.107810 2.185314 3.195203 3.264082 3.316951 2.898605 4.609024 2.370546 1.772185 0.000000 4.080175 2.200008 2.951609 4.286909 4.531071 3.523678 1.105101 5.518078 5.941451 2.499354 2.812444 3.356224 0.000000 2.771955 2.183476 3.554358 4.437541 4.115670 2.762165 1.104165 5.878957 5.273815 2.521225 3.721365 4.228838 1.794863 0.000000 3.370140 2.196728 2.848573 3.693704 3.709135 2.863909 1.105840 4.927593 4.935369 3.095260 2.539964 3.736835 1.790932 1.786412 0.000000 5.573148 4.274713 2.949683 2.159133 3.280356 4.386803 5.537278 1.108365 3.979542 4.631220 3.387071 2.789792 5.879908 6.399846 5.599476 0.000000 5.217539 4.625793 3.568323 2.180409 2.770434 4.200078 5.789827 1.102397 2.887879 5.232922 3.911285 3.924390 6.397965 6.535742 5.617800 1.787466 0.000000 5.589391 4.277811 2.884776 2.161769 3.326278 4.407598 5.167152 1.107658 4.058995 4.992327 2.765508 3.190658 5.545574 6.111234 4.885295 1.772918 1.791892 0.000000 3.214589 4.327075 4.445419 3.250372 2.160952 3.003465 5.544261 3.873239 1.106658 4.642540 5.259711 5.000021 6.469481 5.716666 5.670264 4.359259 3.481468 4.821504 0.000000 2.814465 4.233591 4.476159 3.374341 2.148904 2.791572 5.051000 4.138829 1.104848 4.882509 5.000757 5.337995 6.092292 5.170918 4.876212 4.969910 3.774585 4.786244 1.768202 0.000000 4.073997 4.643786 4.289132 2.822418 2.182854 3.527953 5.734728 2.931119 1.103125 5.267820 4.811543 4.955267 6.628623 6.146429 5.559025 3.694493 2.233648 3.666260 1.789527 1.796689 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:8,7,9,3,4,2,5,6,1/CRV:5.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1641223 1.4805035 0.9343770 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 10932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.520710575924 -386.519967515748 0.000743060175 -386.657405143961 -0.137437628213 -386.664518842558 -0.007113698597 -386.736617855604 -0.072099013046 -386.755853905223 -0.019236049619 -386.756930463499 -0.001076558276 -386.757031938434 -0.000101474935 -386.757036548161 -0.000004609727 -386.757064573796 -0.000028025635 -386.757064643233 -0.000000069436 -386.757064633645 0.000000009588 -386.757064707397 -0.000000073753 -386.757064717702 -0.000000010305 -386.757064718062 -0.000000000360 -386.757064718097 -0.000000000035 -386.757064718101 -0.000000000004 -386.757064718 17 3.847456594837e+02 -1.786691714627e+03 5.718024192792e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22525718. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22525384. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 1.77D+02 7.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 3.48D+01 1.36D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 5.39D-02 2.19D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 1.59D-05 4.08D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 7.58D-10 2.70D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 3.61D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.131 7.537 104.269 -1.206 0.726 60.201 156.516 44.209 219.088 -3.692 1.343 98.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546.500S Tue May 9 12:52:02 2017 -18.73839 -9.96834 -9.93138 -9.91120 -9.90908 -9.90784 -9.90608 -9.89085 -9.88577 -0.93117 -0.78266 -0.70485 -0.67579 -0.63604 -0.59849 -0.56156 -0.49335 -0.45037 -0.42796 -0.40563 -0.39290 -0.37846 -0.36782 -0.36557 -0.35220 -0.34890 -0.33242 -0.32301 -0.31926 -0.31066 -0.29601 -0.28827 -0.21977 -0.18705 -0.07474 0.02037 0.07750 0.09041 0.10651 0.10802 0.11800 0.13138 0.13474 0.14178 0.15155 0.15499 0.16934 0.17407 0.18151 0.18729 0.19608 0.20756 0.21594 0.23075 0.23574 0.24144 0.25362 0.27958 0.28348 0.29300 0.30072 0.31816 0.33698 0.34085 0.35021 0.38699 0.39191 0.40939 0.42448 0.45625 0.45969 0.46815 0.48040 0.49155 0.50733 0.52804 0.53104 0.55894 0.58430 0.65320 0.67045 0.75943 0.79376 0.83397 0.85039 0.89165 0.91756 0.93289 0.96482 0.98518 1.01810 1.04827 1.05233 1.07329 1.08345 1.10117 1.11580 1.13408 1.14728 1.19314 1.24547 1.27383 1.31223 1.45666 1.70471 22.35392 22.53970 22.56803 22.62022 22.63555 22.63828 22.68467 22.75138 41.56876 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 O C C C C C C C C H H H H H H H H H H H H -0.212320 -0.166940 -0.546012 0.273013 0.122229 0.022706 -0.721167 -0.797756 -0.771402 0.247940 0.230496 0.228117 0.215601 0.249438 0.215055 0.236598 0.234467 0.232852 0.241196 0.254866 0.211023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.212320 0.080999 -0.087399 0.273013 0.122229 0.022706 -0.041072 -0.093839 -0.064317 0.00000 -9.45027830e-01 -1.41051850e+00 -1.36745375e-02 9.91314295e+01 7.53741297e+00 1.04269259e+02 -1.20612552e+00 7.25806235e-01 6.02007419e+01 -9.7423 -5.8527 -0.0004 0.0006 0.0009 12.0730 44.9543 57.9063 112.9144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7173 57.8390 112.9030 125.9914 217.6315 222.5851 265.2804 281.7493 294.2188 368.5292 467.3458 521.9966 544.5074 571.2951 670.3109 732.3005 833.5958 875.5014 899.6250 958.7982 988.9877 997.8224 1044.1440 1067.0481 1098.5039 1114.3728 1123.3342 1180.6715 1197.9605 1234.4061 1282.6732 1300.1205 1336.0617 1384.8310 1395.6100 1402.6999 1452.5823 1455.6096 1460.8298 1463.9115 1470.3688 1472.8574 1480.5845 1613.0198 1668.9744 2964.9155 2970.2898 2981.2094 2982.5883 2987.4778 3018.5750 3035.4947 3061.0263 3076.7051 3089.4142 3091.2686 3093.7137 1.0873 2.5042 1.1408 2.3923 2.6136 1.1250 2.8344 2.2282 3.4490 2.6999 2.6242 3.5229 4.5715 3.7545 4.8844 3.4016 2.4118 1.6635 1.7379 1.6653 1.2949 1.7269 1.5215 2.0931 2.3961 2.3559 1.6895 1.4535 2.4445 1.4550 1.5845 2.0931 3.3417 1.1992 1.4026 1.2623 1.0822 1.0621 1.0466 1.0645 1.0748 1.0456 1.0533 10.1040 7.2356 1.0441 1.0554 1.0355 1.0375 1.0846 1.0985 1.0956 1.0956 1.1003 1.0998 1.0992 1.0977 0.0013 0.0049 0.0086 0.0224 0.0729 0.0328 0.1175 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