Gaussian 09 GINC-KIMIK2035 CBGUSER 000029227 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30410.inp" -scrdir="/scratch/" chk=000029227.chk nprocshared=4 mem=7GB #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 000029227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 7 21 22 10 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 20 1.2311 1.3782 1.0142 1.0147 1.1607 1.5555 1.5555 1.5422 1.4858 1.5276 1.0968 1.0987 1.5276 1.0969 1.0988 1.0951 1.0941 1.0939 1.0939 1.0951 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 21 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 13 1 1 2 5 5 5 15 15 16 6 6 6 18 18 19 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 22 22 6 7 10 7 10 10 8 11 12 11 12 12 9 13 14 13 14 14 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 123.1094 120.6054 116.2852 108.2927 110.4828 108.7845 110.4999 108.7769 109.9528 114.8664 110.4439 109.4429 108.2407 107.4516 105.9847 114.871 110.436 109.449 108.2337 107.4515 105.9894 122.1606 122.9963 114.8431 109.7334 111.4399 111.8879 107.6624 107.4117 108.5333 111.8833 109.7443 111.4414 107.4075 108.5333 107.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 10 10 4 4 17 17 -1 -2 179.9948 estimate D2E/DX2|estimate D2E/DX2 180.1157 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 21 21 22 22 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 4 1 4 8 11 12 8 11 12 8 11 12 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 179.9978 -0.0538 0.0306 179.979 175.969 -61.2825 55.029 -62.8849 59.8637 176.1751 57.9004 -179.351 -63.0396 -175.9621 61.3016 -55.0146 62.9023 -59.834 -176.1501 -57.8887 179.375 63.0588 120.0855 -59.8625 -120.0885 59.9636 -0.0008 -179.9487 178.0359 58.8815 -62.8394 54.1115 -65.0429 173.2363 -59.9394 -179.0938 59.1854 62.8595 -178.0166 -58.8592 -173.2288 -54.1049 65.0525 -59.176 59.9479 179.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3477 LenP2D= 12599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00245 0.00258 0.00401 0.00495 0.01947 0.01980 0.03172 0.03603 0.03956 0.04782 0.04824 0.05007 0.05397 0.05484 0.05606 0.05614 0.06532 0.06822 0.07402 0.08188 0.08258 0.08652 0.12344 0.12470 0.15014 0.15873 0.16000 0.16001 0.16003 0.16004 0.16010 0.16565 0.18677 0.19302 0.22066 0.22106 0.24979 0.25596 0.26655 0.27200 0.27798 0.29646 0.31316 0.33543 0.33820 0.33830 0.34036 0.34078 0.34228 0.34233 0.34340 0.34345 0.34373 0.35059 0.45172 0.45266 0.49131 0.85366 1.19142 RFO step: Lambda=-5.39940393D-08. 1 2 0.00023797 0.00000005 0.00000010 0.00000009 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 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 2.38219 2.61848 1.92371 1.92724 2.25252 2.97248 2.97249 2.95525 2.79903 2.91241 2.09475 2.09179 2.91242 2.09475 2.09178 2.08733 2.08770 2.08670 2.08670 2.08733 2.08770 2.14893 2.05724 2.07702 1.91799 1.93148 1.89445 1.93152 1.89443 1.89303 1.99651 1.88772 1.87649 1.92160 1.91890 1.85690 1.99647 1.88773 1.87646 1.92156 1.91897 1.85694 2.12654 2.15667 1.99998 1.92581 1.94778 1.93832 1.88428 1.88415 1.88123 1.93829 1.92582 1.94776 1.88416 1.88125 1.88428 3.14111 3.21020 3.14153 -0.00026 -0.00003 3.14137 -3.12206 -0.97388 1.02480 -0.98363 1.16455 -3.11995 1.09184 -3.04316 -1.04448 3.12190 0.97380 -1.02493 0.98349 -1.16461 3.11985 -1.09199 3.04309 1.04437 2.07570 -1.06569 -2.07696 1.06483 -0.00063 3.14116 -3.11850 1.06973 -1.02986 1.03492 -1.06004 3.12355 -1.00543 -3.10039 1.08320 1.02965 3.11830 -1.06993 -3.12382 -1.03517 1.05979 -1.08340 1.00525 3.10021 -0.00001 -0.00004 0.00000 0.00001 0.00009 -0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00002 -0.00003 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00002 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 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00010 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00008 -0.00011 0.00001 -0.00004 -0.00012 0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 -0.00008 -0.00007 0.00015 0.00008 -0.00006 0.00002 -0.00007 0.00003 -0.00001 -0.00005 -0.00001 -0.00011 0.00019 -0.00010 0.00007 -0.00005 -0.00002 -0.00010 0.00019 -0.00010 0.00008 -0.00001 0.00005 -0.00003 -0.00002 -0.00010 -0.00005 0.00008 0.00010 0.00000 -0.00004 -0.00002 -0.00011 0.00010 0.00000 0.00008 0.00002 -0.00021 -0.00008 0.00007 -0.00007 0.00008 -0.00021 0.00000 0.00003 -0.00027 -0.00006 -0.00004 -0.00031 -0.00010 -0.00007 0.00020 0.00000 -0.00003 0.00026 0.00006 0.00003 0.00030 0.00010 0.00007 0.00000 -0.00016 0.00002 -0.00014 0.00001 -0.00015 -0.00006 -0.00008 0.00003 -0.00016 -0.00018 -0.00007 -0.00030 -0.00032 -0.00022 -0.00002 0.00007 0.00009 0.00007 0.00016 0.00018 0.00022 0.00031 0.00032 -0.00003 0.00002 0.00001 0.00002 0.00007 -0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00005 0.00000 0.00001 0.00001 0.00005 0.00000 0.00006 0.00010 -0.00016 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00013 0.00003 -0.00016 -0.00006 0.00009 0.00000 0.00014 0.00003 -0.00016 -0.00007 0.00008 -0.00004 0.00006 -0.00001 -0.00003 -0.00012 0.00010 0.00001 0.00000 0.00004 0.00010 -0.00002 -0.00013 0.00000 0.00004 0.00001 -0.00008 -0.00016 -0.00003 -0.00002 -0.00001 0.00000 0.00026 0.00013 0.00032 0.00024 0.00012 0.00030 0.00025 0.00013 0.00031 -0.00019 -0.00008 -0.00026 -0.00014 -0.00004 -0.00021 -0.00017 -0.00007 -0.00024 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00025 -0.00017 -0.00020 -0.00028 -0.00020 -0.00023 -0.00027 -0.00018 -0.00022 0.00022 0.00027 0.00018 0.00028 0.00032 0.00024 0.00023 0.00028 0.00020 -0.00001 -0.00009 -0.00001 0.00002 0.00008 -0.00005 -0.00005 0.00001 0.00011 -0.00014 0.00005 -0.00007 -0.00014 0.00005 -0.00007 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00006 -0.00009 0.00005 -0.00005 0.00003 0.00000 -0.00006 0.00012 -0.00008 0.00003 -0.00016 0.00016 -0.00005 0.00012 -0.00007 0.00003 -0.00017 0.00015 -0.00006 0.00010 -0.00005 -0.00004 -0.00023 0.00005 0.00009 0.00011 0.00004 0.00005 -0.00004 -0.00023 0.00010 0.00004 0.00009 -0.00006 -0.00036 -0.00011 0.00005 -0.00008 0.00008 0.00005 0.00014 0.00035 -0.00003 0.00005 0.00026 -0.00005 0.00003 0.00024 0.00001 -0.00008 -0.00028 0.00012 0.00003 -0.00018 0.00013 0.00003 -0.00017 0.00003 -0.00014 0.00001 -0.00016 0.00002 -0.00015 -0.00031 -0.00024 -0.00017 -0.00045 -0.00038 -0.00031 -0.00057 -0.00051 -0.00043 0.00020 0.00034 0.00027 0.00035 0.00048 0.00042 0.00045 0.00059 0.00052 2.38219 2.61839 1.92371 1.92726 2.25260 2.97243 2.97244 2.95526 2.79914 2.91227 2.09480 2.09172 2.91228 2.09480 2.09171 2.08734 2.08767 2.08670 2.08669 2.08734 2.08767 2.14891 2.05727 2.07700 1.91805 1.93138 1.89449 1.93147 1.89446 1.89303 1.99645 1.88784 1.87641 1.92163 1.91875 1.85706 1.99642 1.88785 1.87639 1.92159 1.91880 1.85710 2.12648 2.15678 1.99993 1.92576 1.94755 1.93837 1.88437 1.88425 1.88127 1.93834 1.92578 1.94753 1.88426 1.88129 1.88437 3.14105 3.20984 3.14141 -0.00021 -0.00011 3.14145 -3.12201 -0.97375 1.02515 -0.98366 1.16461 -3.11968 1.09179 -3.04313 -1.04424 3.12192 0.97372 -1.02521 0.98361 -1.16458 3.11967 -1.09186 3.04312 1.04420 2.07572 -1.06584 -2.07695 1.06467 -0.00061 3.14102 -3.11881 1.06949 -1.03003 1.03447 -1.06042 3.12325 -1.00600 -3.10090 1.08277 1.02985 3.11863 -1.06965 -3.12347 -1.03469 1.06021 -1.08295 1.00584 3.10073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.001035 0.000238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 7 21 22 10 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 20 1.2606 1.3856 1.018 1.0199 1.192 1.573 1.573 1.5639 1.4812 1.5412 1.1085 1.1069 1.5412 1.1085 1.1069 1.1046 1.1048 1.1042 1.1042 1.1046 1.1048 -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 = -0.0001|-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 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 7 7 21 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 13 1 1 2 5 5 5 15 15 16 6 6 6 18 18 19 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 22 22 6 7 10 7 10 10 8 11 12 11 12 12 9 13 14 13 14 14 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 123.1245 117.8711 119.0044 109.8928 110.6654 108.5439 110.668 108.5428 108.4625 114.3918 108.1586 107.5147 110.0997 109.945 106.3925 114.3894 108.1589 107.5131 110.0974 109.9488 106.3951 121.8416 123.5682 114.5902 110.3406 111.5993 111.0577 107.9611 107.9536 107.7868 111.056 110.3414 111.5986 107.9545 107.7874 107.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 3 10 4 17 -1 179.9722 -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 21 21 22 22 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 4 1 4 8 11 12 8 11 12 8 11 12 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 179.9962 -0.0152 -0.0017 179.987 -178.8811 -55.7994 58.7169 -56.3577 66.724 -178.7597 62.5579 -174.3605 -59.8442 178.8718 55.7946 -58.724 56.35 -66.7272 178.7542 -62.5665 174.3563 59.8377 118.9287 -61.0598 -119.0011 61.0105 -0.0361 179.9755 -178.6766 61.291 -59.0066 59.2964 -60.7359 178.9664 -57.6071 -177.6394 62.063 58.9945 178.6652 -61.3023 -178.9817 -59.311 60.7215 -62.0742 57.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284984 0.000000 3.440419 4.809223 0.000000 2.441672 2.462444 2.646513 0.000000 3.506899 2.993723 3.474401 1.555479 0.000000 3.507208 2.995021 3.474206 1.555527 2.521520 0.000000 1.231080 1.378174 3.489219 1.542190 2.544936 2.545239 0.000000 3.695103 3.656887 3.716259 2.598379 1.527631 3.924448 3.110759 0.000000 3.695824 3.659193 3.715839 2.598448 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|22 H 1S|2S 1.13247 0.85920 0.97456 0.83748 1.01729 1.32045 1.06083 0.35965 0.44156 0.19129 1.15911 0.83130 0.82452 0.72450 1.19010 0.97114 0.99100 0.54849 0.19119 0.18526 1.16037 0.82963 0.94940 0.73219 0.82692 1.02918 0.88277 0.21337 0.16603 0.19123 1.17432 0.81389 0.73167 0.53794 0.90335 0.83178 0.88085 -0.06908 0.03502 -0.06300 1.17428 0.81418 0.72477 0.63540 0.85013 0.93426 0.88113 0.04577 0.20293 0.15404 1.17428 0.81418 0.72476 0.63542 0.85010 0.93423 0.88113 0.04555 0.20312 0.15403 1.17452 0.81400 0.79015 0.23688 0.73828 0.87194 0.88409 0.17720 0.11230 0.04768 1.17418 0.81432 0.72250 0.69992 0.87410 0.94061 0.91881 0.14048 0.23496 0.18426 1.17418 0.81432 0.72250 0.69990 0.87405 0.94069 0.91880 0.14031 0.23515 0.18423 1.17459 0.81362 0.77867 0.34824 0.78884 0.91444 0.83266 0.23326 0.17187 0.18773 0.51932 0.28431 0.51548 0.25708 0.51930 0.28434 0.51543 0.25718 0.51426 0.26866 0.51443 0.25169 0.51268 0.23585 0.51268 0.23587 0.51428 0.26860 0.51442 0.25174 0.49641 0.19386 0.48922 0.17075 0.0185 4.5707 5.6872 7.2963 -57.9218 -59.9447 -66.5236 -0.0042 -0.0057 -1.4451 3.5415 1.5187 -5.0603 -0.0042 -0.0057 -1.4451 -0.0842 54.7918 4.9633 0.2890 -5.9065 -2.2930 0.0017 0.3448 7.9423 0.0415 -808.1027 -593.5900 -453.6127 0.1308 -0.0312 0.5727 -39.9206 0.0402 8.0562 -248.3497 -199.9064 -181.2688 -1.5945 -0.1621 0.0392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313478 0.000000 3.500600 4.855179 0.000000 2.492957 2.483762 2.671656 0.000000 3.562966 3.037276 3.487546 1.572969 0.000000 3.563487 3.036872 3.487436 1.572973 2.575316 0.000000 1.260601 1.385640 3.530900 1.563854 2.579944 2.579988 0.000000 3.678790 3.600770 3.801829 2.617587 1.541182 3.980266 3.075794 0.000000 3.679688 3.599891 3.801716 2.617556 3.980246 1.541184 3.075731 5.229336 0.000000 2.752875 3.729801 1.191980 1.481185 2.479934 2.479920 2.471164 3.051307 3.051331 0.000000 4.007157 2.772791 4.512095 2.188559 1.108495 2.750673 2.852181 2.185908 4.200757 3.425640 0.000000 4.456560 4.043924 3.485788 2.178884 1.106928 2.764166 3.519318 2.182753 4.218000 2.692187 1.773873 0.000000 4.007651 2.772424 4.512008 2.188564 2.750638 1.108494 2.852265 4.200792 2.185880 3.425628 2.460804 3.045721 0.000000 4.456914 4.043649 3.485575 2.178859 2.764198 1.106921 3.519328 4.217975 2.182799 2.692087 3.045854 2.491120 1.773895 0.000000 4.748348 4.405439 4.708812 3.566612 2.186041 4.760416 4.090229 1.104568 6.126342 4.032180 2.524532 2.510624 4.843635 4.858130 0.000000 3.210670 3.108959 4.293872 2.905241 2.202107 4.333132 2.759122 1.104764 5.431295 3.483738 2.552775 3.111495 4.452452 4.811731 1.786946 0.000000 3.737848 4.273801 3.168111 2.879089 2.194887 4.325031 3.428752 1.104233 5.424081 2.737475 3.109318 2.549826 4.789434 4.464927 1.786431 1.784698 0.000000 3.738442 4.272818 3.167872 2.878930 4.324959 2.194868 3.428440 5.423952 1.104232 2.737372 4.789359 4.465007 3.109285 2.549931 6.374787 5.687359 5.392774 0.000000 4.749333 4.404658 4.708548 3.566598 4.760426 2.186054 4.090257 6.126363 1.104567 4.032119 4.843695 4.858124 2.524605 2.510628 6.943926 6.383116 6.374861 1.786441 0.000000 3.211920 3.107851 4.293999 2.905277 4.333087 2.202101 2.759132 5.431350 1.104765 3.483943 4.452297 4.811728 2.552639 3.111517 6.383081 5.407715 5.687657 1.784705 1.786947 0.000000 3.239754 1.017985 5.269085 2.654492 2.876351 2.875380 2.120831 3.687414 3.685704 4.086168 2.275665 3.779546 2.274535 3.778883 4.316846 3.371277 4.520403 4.518813 4.315099 3.369202 0.000000 2.533131 1.019852 5.593657 3.422716 3.977149 3.976974 2.069141 4.313198 4.312665 4.536136 3.689294 5.020159 3.689177 5.020040 5.088739 3.613557 4.958516 4.957784 5.088331 3.612852 1.755899 0.000000 1.3475620 1.2448376 1.0178316 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3477 LenP2D= 12559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.781319112279 -457.712249512744 0.069069599535 -457.951581781118 -0.239332268373 -457.958475405033 -0.006893623915 -458.049626091754 -0.091150686721 -458.058295076973 -0.008668985220 -458.059720056192 -0.001424979218 -458.059906934548 -0.000186878356 -458.059911609313 -0.000004674766 -458.059709848407 0.000201760907 -458.059710041410 -0.000000193003 -458.059710007894 0.000000033516 -458.059710062600 -0.000000054707 -458.059710069008 -0.000000006407 -458.059710069154 -0.000000000146 -458.059710069230 -0.000000000076 -458.059710069236 -0.000000000006 -458.059710069 17 4.562059978921e+02 -2.152912700887e+03 6.958321979790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106797. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28633357e-03 1.79826603e+00 2.23750603e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000047515 -0.003881983 -0.042691791 -0.000006517 0.007681930 0.009596668 -0.000247893 -0.061044287 -0.032926874 -0.000078576 -0.008115888 0.011565831 0.008776015 -0.005003088 0.001353132 -0.008797353 -0.004901892 0.001423917 0.000091284 0.002922547 0.023249324 0.002386198 0.001866258 -0.000651128 -0.002365671 0.001869780 -0.000721697 0.000275115 0.066073219 0.032036785 -0.004039824 0.006369082 0.002937543 -0.004809388 -0.004061048 0.003470811 0.004098703 0.006319805 0.002935254 0.004786172 -0.004036958 0.003411940 0.005340669 0.000549870 0.003872818 0.001553470 0.004163165 -0.005812142 -0.000473414 -0.005141779 -0.004114724 0.000437846 -0.005140835 -0.004121510 -0.005356874 0.000600286 0.003909951 -0.001513532 0.004157969 -0.005808225 -0.000008861 -0.001543714 0.003981447 -0.000000055 0.000297560 -0.006897331 0.066073219 0.014432850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.066259918128 -458.066282454896 -0.000022536768 -458.066282395114 0.000000059782 -458.066282492236 -0.000000097122 -458.066282534313 -0.000000042077 -458.066282536646 -0.000000002333 -458.066282537038 -0.000000000393 -458.066282537063 -0.000000000025 -458.066282537066 -0.000000000002 -458.066282537 9 4.557049174078e+02 -2.143383463777e+03 6.913944820053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106078. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.748750 -14.039585 -14.010072 -10.022965 -9.970494 -9.943274 -9.928618 -9.928607 -9.895331 -9.895317 -0.964181 -0.846356 -0.833926 -0.771457 -0.702211 -0.652343 -0.585042 -0.567100 -0.559786 -0.522322 -0.455349 -0.436683 -0.416737 -0.411954 -0.390740 -0.371695 -0.361630 -0.354455 -0.332011 -0.331432 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1.526916 1.353423 1.498277 1.481981 1.479508 1.395114 1.365200 1.416743 1.015444 1.453493 0.927499 1.307959 1.318016 1.876833 1.487698 1.254285 1.160219 1.147090 1.351241 1.080484 1.902649 1.532700 1.496199 1.999174 2.345386 2.157065 1.822563 1.799762 1.313473 1.397936 1.229038 1.201374 1.159095 1.365096 1.479547 1.102017 1.583172 0.953185 0.981312 1.267883 1.146263 1.045487 1.135604 1.305997 1.202694 1.644004 1.577849 1.146915 1.179397 1.501433 1.261648 1.424370 1.537294 1.902043 1.374846 1.934855 2.623391 1.666859 1.872668 2.797521 2.209727 2.193524 1.987155 1.827230 1.725949 2.282355 2.733098 1.991520 2.029464 1.749216 2.052536 1.930725 2.351903 1.898579 1.954085 2.502118 2.902534 3.294429 3.357013 2.690944 3.081216 3.217870 2.982343 3.298717 3.051972 3.183416 2.652119 2.677483 2.579089 2.651921 2.495589 2.928277 2.844000 2.649686 2.582234 3.272863 2.586620 3.638605 3.145982 3.407877 5.165808 57.411493 57.404310 57.413322 57.407804 57.380619 57.383388 57.390505 80.073526 80.059341 105.843366 4.557049174078D+02 PT906.400S Wed May 3 09:18:30 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 O N N C C C C C C C H H H H H H H H H H H H -0.194789 -0.616609 0.018902 0.223269 -0.416902 -0.416808 0.152963 -0.704135 -0.704134 -0.243910 0.196369 0.227447 0.196355 0.227386 0.217081 0.233880 0.251469 0.251458 0.217118 0.233839 0.309724 0.340028 0.00000 -9.94327 -9.92862 -9.92861 -9.89533 -9.89532 -0.96418 -0.84636 -0.83393 -0.77146 -0.70221 -0.65234 -0.58504 -0.56710 -0.55979 -0.52232 -0.45535 -0.43668 -0.41674 -0.41195 -0.39074 -0.37170 -0.36163 -0.35445 -0.33201 -0.33143 -0.32224 -0.31588 -0.31315 -0.29480 -0.28612 -0.28270 -0.24626 -0.21648 -0.04233 -0.01137 -0.00934 0.02621 0.07308 0.08067 0.09018 0.10322 0.11999 0.12461 0.12758 0.13858 0.15241 0.15269 0.16156 0.16244 0.17504 0.17506 0.18337 0.19266 0.21075 0.22364 0.23284 0.24935 0.26872 0.27161 0.27429 0.29276 0.32771 0.34082 0.34602 0.35125 0.36287 0.38109 0.39358 0.42447 0.44490 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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 -18.74875 -14.03958 -14.01007 -10.02297 -9.97049 -9.94327 -9.92862 -9.92861 -9.89533 -9.89532 -0.96418 -0.84636 -0.83393 -0.77146 -0.70221 -0.65234 -0.58504 -0.56710 -0.55979 -0.52232 -0.45535 -0.43668 -0.41674 -0.41195 -0.39074 -0.37170 -0.36163 -0.35445 -0.33201 -0.33143 -0.32224 -0.31588 -0.31315 -0.29480 -0.28612 -0.28270 -0.24626 -0.21648 -0.04233 -0.01137 -0.00934 0.02621 0.07308 0.08067 0.09018 0.10322 0.11999 0.12461 0.12758 0.13858 0.15241 0.15269 0.16156 0.16244 0.17504 0.17506 0.18337 0.19266 0.21075 0.22364 0.23284 0.24935 0.26872 0.27161 0.27429 0.29276 0.32771 0.34082 0.34602 0.35125 0.36287 0.38109 0.39358 0.42447 0.44490 0.44863 0.46844 0.47994 0.48774 0.51566 0.51691 0.53810 0.55482 0.58790 0.63047 0.63544 0.66972 0.69984 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|22 H 1S|2S 1.13253 0.85915 0.97675 0.85292 1.01914 1.31443 1.04037 0.36885 0.44749 0.20466 1.15913 0.83129 0.82423 0.73201 1.18525 0.96775 0.98929 0.54617 0.19046 0.18769 1.16044 0.82960 0.95375 0.75237 0.82071 1.01952 0.86746 0.22496 0.17393 0.20500 1.17437 0.81389 0.73044 0.54646 0.89577 0.82664 0.87207 -0.06085 0.05350 -0.04568 1.17433 0.81419 0.72461 0.64875 0.84088 0.92902 0.87297 0.04338 0.19483 0.14899 1.17433 0.81419 0.72460 0.64876 0.84095 0.92897 0.87296 0.04334 0.19492 0.14898 1.17459 0.81401 0.78964 0.26528 0.72601 0.86121 0.87439 0.18259 0.10645 0.04216 1.17422 0.81435 0.72145 0.70995 0.86856 0.93552 0.91118 0.14282 0.23110 0.18593 1.17422 0.81435 0.72145 0.70995 0.86854 0.93553 0.91119 0.14270 0.23117 0.18596 1.17464 0.81364 0.78356 0.35539 0.77763 0.91141 0.81491 0.23964 0.15489 0.19590 0.51477 0.29734 0.51166 0.26311 0.51478 0.29736 0.51166 0.26308 0.51005 0.27375 0.51010 0.25870 0.50820 0.24115 0.50820 0.24114 0.51005 0.27374 0.51010 0.25872 0.49321 0.19468 0.48639 0.17215 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 O N N C C C C C C C H H H H H H H H H H H H -0.216289 -0.613272 -0.007740 0.193395 -0.391943 -0.392001 0.163684 -0.695085 -0.695057 -0.221619 0.187888 0.225234 0.187854 0.225258 0.216203 0.231205 0.250656 0.250665 0.216210 0.231177 0.312113 0.341463 0.00000 6.96021973e-03 1.87299822e+00 2.19996369e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0177 4.7607 5.5917 7.3438 -57.8764 -61.0074 -66.4459 -0.0164 -0.0065 -1.7363 3.9002 0.7692 -4.6694 -0.0164 -0.0065 -1.7363 -0.0540 60.7186 2.6396 0.2696 -4.6505 -3.3101 -0.0013 1.3442 5.5482 0.0350 -817.4130 -622.5203 -459.9333 0.2526 0.0326 0.5229 -39.6656 0.0920 11.0370 -253.1621 -204.5494 -178.6426 -0.7959 -0.1437 0.1015 0 -458.0662825 5.89E-9 2.225E-5 2.8996906,0.5718644,-3.471555,-0.0122249,-0.0048013,-1.2909005 C01 [X(C7H12N2O1)] 0.0069602 1.8729982 2.1999637 @ -0.000007501 -0.000004557 0.000004427 -0.000005770 -0.000054297 -0.000038126 0.000002758 -0.000093538 -0.000024276 -0.000003953 0.000011048 0.000024273 0.000016188 0.000031308 -0.000002906 -0.000013288 0.000025566 -0.000002877 0.000023102 -0.000003142 0.000009306 -0.000015730 -0.000022483 0.000006319 0.000014467 -0.000024146 0.000006594 -0.000006335 0.000033349 0.000055836 0.000006406 0.000036010 0.000000870 0.000007940 0.000019702 -0.000026051 -0.000006016 0.000036311 0.000000296 -0.000009226 0.000020228 -0.000025141 -0.000002780 0.000009830 0.000016763 -0.000026940 -0.000010553 0.000008303 -0.000001861 -0.000005616 0.000009866 0.000001967 -0.000006080 0.000010448 0.000002618 0.000008991 0.000015654 0.000026798 -0.000010749 0.000007825 -0.000002083 0.000004336 -0.000025576 -0.000000759 -0.000001519 -0.000031829 128.08769999999998 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000029227 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31000.inp" -scrdir="/scratch/" chk=000029227-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 000029227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000228 0.000056 0.005174 0.001584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.824380e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.2177904548 124 288 124 38 38 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 22 22 22 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 0 128.08769999999998 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313477 0.000000 3.500599 4.855178 0.000000 2.492957 2.483762 2.671656 0.000000 3.562966 3.037277 3.487546 1.572970 0.000000 3.563487 3.036872 3.487436 1.572972 2.575316 0.000000 1.260600 1.385640 3.530899 1.563854 2.579945 2.579988 0.000000 3.678790 3.600770 3.801828 2.617587 1.541181 3.980266 3.075794 0.000000 3.679688 3.599891 3.801717 2.617556 3.980246 1.541185 3.075731 5.229336 0.000000 2.752875 3.729800 1.191980 1.481184 2.479934 2.479920 2.471164 3.051306 3.051332 0.000000 4.007157 2.772792 4.512094 2.188559 1.108494 2.750672 2.852182 2.185908 4.200756 3.425639 0.000000 4.456559 4.043924 3.485787 2.178883 1.106928 2.764165 3.519319 2.182753 4.217999 2.692186 1.773872 0.000000 4.007651 2.772424 4.512008 2.188565 2.750639 1.108494 2.852265 4.200792 2.185880 3.425628 2.460804 3.045721 0.000000 4.456913 4.043649 3.485575 2.178858 2.764199 1.106920 3.519327 4.217975 2.182799 2.692087 3.045853 2.491120 1.773895 0.000000 4.748348 4.405439 4.708812 3.566613 2.186041 4.760416 4.090229 1.104568 6.126342 4.032180 2.524533 2.510625 4.843635 4.858131 0.000000 3.210670 3.108959 4.293871 2.905242 2.202107 4.333131 2.759122 1.104765 5.431295 3.483737 2.552775 3.111496 4.452452 4.811730 1.786946 0.000000 3.737848 4.273801 3.168111 2.879089 2.194887 4.325031 3.428752 1.104232 5.424082 2.737475 3.109318 2.549826 4.789434 4.464927 1.786431 1.784698 0.000000 3.738442 4.272818 3.167872 2.878929 4.324959 2.194869 3.428440 5.423952 1.104233 2.737372 4.789359 4.465006 3.109286 2.549931 6.374787 5.687358 5.392774 0.000000 4.749333 4.404657 4.708548 3.566598 4.760427 2.186055 4.090257 6.126363 1.104567 4.032120 4.843695 4.858124 2.524606 2.510628 6.943927 6.383116 6.374861 1.786441 0.000000 3.211919 3.107850 4.293999 2.905277 4.333087 2.202101 2.759132 5.431349 1.104765 3.483943 4.452296 4.811728 2.552639 3.111517 6.383082 5.407714 5.687657 1.784705 1.786947 0.000000 3.239754 1.017985 5.269084 2.654493 2.876352 2.875380 2.120831 3.687414 3.685704 4.086168 2.275665 3.779546 2.274535 3.778883 4.316847 3.371277 4.520404 4.518813 4.315099 3.369202 0.000000 2.533131 1.019851 5.593656 3.422717 3.977149 3.976975 2.069141 4.313198 4.312665 4.536135 3.689294 5.020159 3.689178 5.020039 5.088739 3.613556 4.958516 4.957784 5.088331 3.612852 1.755899 0.000000 C7H12N2O 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 0 128.08769999999998 AuxInfo=1/0/N:8,9,5,6,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.2,6.3,8.1,10.1/rA:22O1NN1CCCC3CCC2HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s3s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3475620 1.2448376 1.0178316 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= 3570 NPrTT= 18012 LenC2= 3477 LenP2D= 12559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.796852200882 -457.685417269927 0.111434930955 -457.950244799346 -0.264827529419 -457.974878355851 -0.024633556505 -458.055510217020 -0.080631861169 -458.064295181078 -0.008784964058 -458.066162458926 -0.001867277849 -458.066387165988 -0.000224707062 -458.066391642078 -0.000004476090 -458.066215132017 0.000176510061 -458.066215283834 -0.000000151817 -458.066215192859 0.000000090975 -458.066215369285 -0.000000176426 -458.066215375902 -0.000000006617 -458.066215377120 -0.000000001218 -458.066215377286 -0.000000000166 -458.066215377302 -0.000000000016 -458.066215377297 0.000000000005 -458.066215377 18 4.557052677656e+02 -2.143383915399e+03 6.913946418014e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31106286. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31106162. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.12D+02 4.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 8.11D+01 2.81D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 5.94D-01 9.91D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 3.86D-04 2.50D-03. 33 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 3.78D-08 4.53D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 2.24D-12 2.13D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 1.45D-09 XBig12= 4.70D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.556 0.006 91.690 -0.008 -8.265 84.616 109.250 0.024 166.620 -0.037 -34.497 166.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.300S Wed May 3 09:21:30 2017 -18.74875 -14.03957 -14.01007 -10.02295 -9.97048 -9.94327 -9.92861 -9.92860 -9.89533 -9.89532 -0.96418 -0.84635 -0.83392 -0.77145 -0.70221 -0.65234 -0.58504 -0.56709 -0.55979 -0.52231 -0.45534 -0.43668 -0.41674 -0.41195 -0.39074 -0.37170 -0.36163 -0.35446 -0.33201 -0.33143 -0.32224 -0.31589 -0.31316 -0.29480 -0.28612 -0.28270 -0.24626 -0.21648 -0.04232 -0.01137 -0.00934 0.02621 0.07310 0.08067 0.09019 0.10322 0.11998 0.12461 0.12758 0.13858 0.15241 0.15268 0.16156 0.16244 0.17504 0.17507 0.18337 0.19266 0.21075 0.22363 0.23284 0.24935 0.26872 0.27160 0.27430 0.29279 0.32769 0.34080 0.34605 0.35125 0.36290 0.38110 0.39358 0.42448 0.44490 0.44864 0.46843 0.47994 0.48773 0.51567 0.51690 0.53811 0.55482 0.58785 0.63048 0.63549 0.66975 0.69987 0.72748 0.80059 0.82955 0.83312 0.83575 0.87145 0.93254 0.94061 0.96312 0.98302 0.98445 1.03446 1.06283 1.08701 1.10376 1.11830 1.12317 1.15709 1.17203 1.18246 1.21806 1.27405 1.36104 1.36730 1.42525 1.71574 22.39999 22.51968 22.57970 22.57996 22.63402 22.64631 22.66376 31.43620 31.50294 41.55429 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 O N N C C C C C C C H H H H H H H H H H H H -0.216216 -0.613301 -0.007743 0.193516 -0.391913 -0.391967 0.163696 -0.695113 -0.695091 -0.221660 0.187871 0.225213 0.187835 0.225236 0.216200 0.231204 0.250655 0.250664 0.216207 0.231178 0.312077 0.341451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.216216 0.040226 -0.007743 0.193516 0.021171 0.021104 0.163696 0.002947 0.002958 -0.221660 0.00000 1.36288039e-03 1.71127531e+00 -2.32805361e+00 8.15561746e+01 6.10654928e-03 9.16898440e+01 -8.42300912e-03 -8.26453412e+00 8.46158039e+01 -24.1485 -15.4451 -8.1509 -0.0002 0.0005 0.0008 27.1698 93.8770 100.3516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7324 93.8699 100.3359 128.6811 148.3317 181.2944 187.5693 203.5158 264.9289 298.7411 371.5244 382.4833 420.0598 428.9902 477.3116 545.8090 584.8786 598.0387 633.1268 718.4957 759.9892 782.8613 901.4112 941.5533 942.8883 1035.7128 1046.9004 1071.9544 1076.5484 1087.3598 1146.5402 1183.7558 1251.0195 1276.5530 1301.2225 1320.0561 1353.2661 1402.1085 1403.1248 1459.6392 1471.1818 1478.2327 1479.0506 1484.2901 1484.6663 1587.7495 1641.3903 2199.3561 2978.4318 2984.1923 2989.1945 2989.8265 3034.8607 3041.2009 3085.3264 3085.7864 3089.7168 3090.5939 3518.7060 3671.0432 5.5093 2.7660 2.3200 5.4338 4.3124 3.6972 1.4393 1.1782 1.5953 2.4527 3.5633 3.2076 5.5151 3.6684 1.1679 2.0071 4.9564 1.8070 3.4429 3.8537 1.3688 1.2274 1.7970 3.9535 1.7075 1.5699 2.0008 3.3870 1.3746 3.4609 2.5278 2.4842 1.1671 1.6928 1.3924 1.6142 1.8595 1.2000 1.2065 1.0751 1.0820 1.0391 1.0411 1.0538 1.0613 1.5374 3.2334 12.6420 1.0607 1.0592 1.0367 1.0377 1.1005 1.1003 1.1000 1.0997 1.1008 1.1006 1.0447 1.1041 0.0020 0.0144 0.0138 0.0530 0.0559 0.0716 0.0298 0.0288 0.0660 0.1290 0.2898 0.2765 0.5734 0.3978 0.1568 0.3523 0.9990 0.3808 0.8131 1.1721 0.4658 0.4432 0.8603 2.0650 0.8944 0.9922 1.2920 2.2930 0.9386 2.4109 1.9578 2.0510 1.0762 1.6253 1.3891 1.6573 2.0064 1.3900 1.3995 1.3496 1.3798 1.3378 1.3418 1.3679 1.3783 2.2836 5.1326 36.0293 5.5441 5.5577 5.4579 5.4651 5.9719 5.9957 6.1694 6.1694 6.1913 6.1940 7.6211 8.7668 9.8498 1.3608 0.0202 1.0101 2.7083 0.3366 0.0520 0.6153 0.0718 3.8394 0.5458 0.3802 3.8674 1.4311 138.3317 55.7219 2.3018 83.7700 7.7187 22.5662 15.9208 0.0503 3.9090 1.3992 11.6027 13.0747 0.1363 0.4147 0.7333 0.5872 5.4590 15.3878 0.3829 66.1821 1.9093 14.1045 37.5993 25.8753 6.3879 2.4853 14.2587 0.0230 18.3348 4.3991 12.4907 68.0652 259.7231 3.9758 8.1279 63.4146 34.7937 1.8845 0.0009 30.9398 17.9713 50.1743 3.7037 56.6476 32.3361 28.8266 8 7 7 6 6 6 6 6 6 6 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