Gaussian 09 GINC-KIMIK2033 CBGUSER 000291910 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000291910.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291910 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 3 4 7 10 4 5 13 9 14 6 15 16 8 17 18 8 10 19 20 21 11 22 23 24 25 12 26 27 28 1.466 1.4651 1.4642 1.4631 1.5113 1.5101 1.0942 1.5107 1.0944 1.5326 1.11 1.1102 1.5325 1.1081 1.1086 1.5104 1.5052 1.095 1.1102 1.1102 1.4994 1.1141 1.112 1.0869 1.0869 1.3311 1.0918 1.0806 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 4 4 5 1 1 3 3 9 3 3 3 6 6 15 5 5 5 8 8 17 2 2 8 8 10 6 6 6 7 7 20 4 4 4 11 11 22 2 2 7 7 24 9 9 12 11 11 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 5 13 5 13 13 9 14 9 14 14 6 15 16 15 16 16 8 17 18 17 18 18 8 19 10 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 24 25 25 12 26 26 27 28 28 115.0645 113.0341 120.8359 119.5642 115.7367 115.0652 113.2253 120.9413 119.6885 115.4644 110.824 109.3607 110.3048 110.6867 110.6977 104.8022 111.1876 109.9478 109.8228 109.9894 109.8387 105.9197 115.1164 113.0658 121.0013 115.75 119.2999 110.9062 110.6915 110.688 109.2693 110.2909 104.8247 111.3991 110.5119 109.1912 109.4977 111.7101 104.3111 114.2131 114.1957 120.8901 120.951 114.4536 123.4682 114.805 121.7188 123.1803 124.0142 112.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 13 13 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 10 10 10 19 19 19 8 8 19 19 4 4 22 22 23 23 9 9 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 14 9 14 6 15 16 6 15 16 6 15 16 11 22 23 11 22 23 11 22 23 8 17 18 8 17 18 8 17 18 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 24 25 24 25 12 26 12 26 12 26 27 28 27 28 155.0313 -1.7208 -1.9033 -158.6554 -154.6715 83.0356 -31.7203 -87.2702 150.4369 35.6809 70.5013 -51.7916 -166.5475 -154.2949 -32.3328 81.8512 -86.7965 35.1656 149.3496 70.8826 -167.1552 -52.9712 179.9509 -57.9953 58.1727 -58.5324 63.5213 179.6894 57.2274 179.2811 -64.5508 179.9126 58.4529 -57.3314 57.883 -63.5767 -179.3611 -58.3185 -179.7782 64.4375 157.0233 -80.6854 34.0377 89.4514 -148.2573 -33.5342 -68.0243 54.267 168.9902 -156.0055 1.103 0.6879 157.7964 -141.6803 39.3331 95.7724 -83.2142 -19.2656 161.7477 -178.7528 1.1325 0.1658 -179.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4964 LenP2D= 16649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00199 0.00334 0.00511 0.00628 0.00661 0.01738 0.02237 0.02283 0.02297 0.02983 0.03044 0.03069 0.03450 0.03552 0.03679 0.03699 0.04353 0.04825 0.04890 0.04928 0.05194 0.05653 0.08263 0.08295 0.08332 0.09187 0.12004 0.12157 0.12197 0.12398 0.12891 0.13731 0.14183 0.14595 0.15392 0.15662 0.16003 0.16014 0.16051 0.16248 0.17213 0.19617 0.21155 0.21773 0.21894 0.21953 0.22158 0.22902 0.27071 0.28808 0.29187 0.29292 0.29569 0.30393 0.31289 0.31328 0.31706 0.32184 0.32425 0.32567 0.32579 0.32587 0.32601 0.32645 0.32813 0.32843 0.33301 0.34258 0.34314 0.34390 0.34707 0.35177 0.35357 0.35833 0.35978 0.37276 0.60091 RFO step: Lambda=-1.39037913D-08. 1 2 3 0.00212342 0.00000314 0.00000000 0.00000231 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.86669 2.86448 2.86198 2.85338 2.83505 2.86602 2.08226 2.87970 2.07898 2.92598 2.09453 2.09189 2.92537 2.09752 2.09505 2.86613 2.83301 2.07970 2.09418 2.09202 2.86876 2.09446 2.09003 2.07345 2.07530 2.56339 2.08148 2.07100 2.07350 2.03485 1.96044 2.13721 2.03923 2.02030 2.02933 1.96921 2.13470 2.04337 2.01729 1.95340 1.90753 1.90390 1.91342 1.92215 1.86108 1.95932 1.91033 1.91094 1.91005 1.91196 1.85850 2.03264 1.96488 2.12910 2.01931 2.04886 1.95552 1.91449 1.92171 1.90431 1.90420 1.86113 1.94499 1.88387 1.91368 1.92537 1.92415 1.86985 2.00631 1.99985 2.09463 2.07588 2.01940 2.18260 2.02101 2.07956 2.12383 2.12114 2.03820 2.64551 -0.03840 -0.04248 -2.72639 -2.85275 1.30743 -0.72121 -1.62680 2.53338 0.50475 1.06573 -1.05728 -3.08591 -2.77893 -0.66224 1.36902 -1.55481 0.56188 2.59315 1.13541 -3.03109 -0.99982 -3.10612 -0.98151 1.04960 -0.98650 1.13811 -3.11397 1.05600 -3.10258 -1.07147 3.11096 0.99328 -1.04966 0.98619 -1.13149 3.10876 -1.04533 3.12017 1.07724 2.87146 -1.28819 0.73887 1.65285 -2.50681 -0.47974 -1.04358 1.07995 3.10702 -2.65723 0.01472 0.03208 2.70403 -2.07500 1.06155 2.11586 -1.03079 0.05419 -3.09245 -3.13981 -0.00435 0.00699 -3.14074 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00000 -0.00004 0.00040 0.00031 0.00045 0.00036 0.00034 0.00024 -0.00012 0.00002 -0.00002 0.00012 0.00004 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00010 -0.00007 -0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00004 0.00010 -0.00009 0.00009 0.00005 -0.00010 -0.00008 -0.00008 0.00005 0.00000 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00010 0.00005 0.00002 -0.00003 -0.00036 -0.00037 -0.00038 -0.00038 -0.00038 -0.00040 -0.00030 -0.00031 -0.00033 -0.00052 -0.00037 -0.00049 -0.00048 -0.00034 -0.00045 -0.00045 -0.00031 -0.00042 -0.00046 -0.00043 -0.00043 -0.00040 -0.00038 -0.00038 -0.00047 -0.00044 -0.00044 -0.00056 -0.00061 -0.00058 -0.00057 -0.00062 -0.00059 -0.00056 -0.00061 -0.00059 -0.00088 -0.00086 -0.00085 -0.00090 -0.00088 -0.00087 -0.00079 -0.00076 -0.00075 -0.00008 0.00014 -0.00018 0.00004 0.00035 0.00049 0.00020 0.00033 0.00024 0.00038 0.00026 -0.00020 0.00011 -0.00035 0.00007 0.00000 0.00000 0.00012 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 0.00009 -0.00002 0.00004 0.00001 0.00018 -0.00003 -0.00014 -0.00005 0.00003 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00003 0.00003 0.00004 -0.00005 0.00000 0.00007 0.00007 -0.00004 -0.00008 0.00004 -0.00007 0.00001 -0.00001 0.00005 -0.00003 0.00006 -0.00008 0.00010 -0.00008 0.00004 -0.00002 0.00005 -0.00004 -0.00006 0.00006 0.00002 -0.00001 -0.00003 0.00008 -0.00005 -0.00009 -0.00009 0.00018 0.00004 0.00008 -0.00003 0.00001 -0.00058 -0.00053 -0.00060 -0.00063 -0.00057 -0.00064 -0.00054 -0.00048 -0.00055 -0.00091 -0.00084 -0.00077 -0.00079 -0.00073 -0.00066 -0.00080 -0.00074 -0.00067 -0.00089 -0.00086 -0.00086 -0.00091 -0.00088 -0.00087 -0.00087 -0.00084 -0.00083 -0.00133 -0.00135 -0.00142 -0.00132 -0.00134 -0.00141 -0.00131 -0.00133 -0.00141 -0.00136 -0.00136 -0.00128 -0.00145 -0.00144 -0.00137 -0.00126 -0.00126 -0.00118 0.00004 0.00021 -0.00018 -0.00001 0.00075 0.00079 0.00065 0.00069 0.00058 0.00062 0.00014 -0.00018 0.00009 -0.00023 2.86676 2.86447 2.86198 2.85350 2.83502 2.86605 2.08225 2.87971 2.07899 2.92598 2.09452 2.09189 2.92539 2.09752 2.09506 2.86616 2.83298 2.07970 2.09418 2.09201 2.86877 2.09445 2.09001 2.07344 2.07530 2.56343 2.08147 2.07098 2.07349 2.03481 1.96046 2.13716 2.03932 2.02028 2.02937 1.96922 2.13487 2.04334 2.01715 1.95335 1.90756 1.90390 1.91338 1.92217 1.86112 1.95933 1.91030 1.91098 1.91009 1.91191 1.85850 2.03270 1.96496 2.12906 2.01923 2.04890 1.95545 1.91450 1.92170 1.90435 1.90417 1.86118 1.94491 1.88397 1.91360 1.92541 1.92413 1.86989 2.00627 1.99980 2.09469 2.07590 2.01939 2.18257 2.02109 2.07952 2.12374 2.12105 2.03838 2.64555 -0.03832 -0.04251 -2.72638 -2.85333 1.30690 -0.72180 -1.62743 2.53281 0.50410 1.06519 -1.05776 -3.08646 -2.77984 -0.66309 1.36825 -1.55560 0.56115 2.59249 1.13461 -3.03183 -1.00049 -3.10701 -0.98237 1.04874 -0.98741 1.13723 -3.11484 1.05513 -3.10341 -1.07231 3.10964 0.99194 -1.05107 0.98488 -1.13282 3.10735 -1.04665 3.11884 1.07583 2.87010 -1.28955 0.73759 1.65140 -2.50825 -0.48111 -1.04484 1.07870 3.10584 -2.65719 0.01493 0.03190 2.70403 -2.07425 1.06234 2.11651 -1.03009 0.05477 -3.09183 -3.13967 -0.00454 0.00709 -3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.008272 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.382913e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 3 4 7 10 4 5 13 9 14 6 15 16 8 17 18 8 10 19 20 21 11 22 23 24 25 12 26 27 28 1.517 1.5158 1.5145 1.5099 1.5002 1.5166 1.1019 1.5239 1.1001 1.5484 1.1084 1.107 1.548 1.11 1.1087 1.5167 1.4992 1.1005 1.1082 1.1071 1.5181 1.1083 1.106 1.0972 1.0982 1.3565 1.1015 1.0959 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 4 4 5 1 1 3 3 9 3 3 3 6 6 15 5 5 5 8 8 17 2 2 8 8 10 6 6 6 7 7 20 4 4 4 11 11 22 2 2 7 7 24 9 9 12 11 11 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 5 13 5 13 13 9 14 9 14 14 6 15 16 15 16 16 8 17 18 17 18 18 8 19 10 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 24 25 25 12 26 26 27 28 28 116.5882 112.3252 122.4533 116.8393 115.7544 116.2723 112.8276 122.3091 117.0765 115.582 111.9217 109.2932 109.0857 109.6308 110.1311 106.6318 112.2607 109.4538 109.489 109.4379 109.5474 106.4842 116.4617 112.5796 121.9885 115.698 117.3913 112.0429 109.692 110.1059 109.1087 109.1025 106.6347 111.4396 107.9379 109.6456 110.3156 110.2459 107.1342 114.9529 114.583 120.0133 118.939 115.703 125.0539 115.7953 119.1502 121.6866 121.5325 116.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 13 13 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 10 10 10 19 19 19 8 8 19 19 4 4 22 22 23 23 9 9 26 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 9 14 9 14 6 15 16 6 15 16 6 15 16 11 22 23 11 22 23 11 22 23 8 17 18 8 17 18 8 17 18 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 24 25 24 25 12 26 12 26 12 26 27 28 27 151.5765 -2.2 -2.4341 -156.2106 -163.4506 74.9101 -41.3222 -93.2086 145.1521 28.9198 61.0618 -60.5775 -176.8098 -159.2211 -37.9437 78.4391 -89.0838 32.1936 148.5764 65.0541 -173.6685 -57.2857 -177.9674 -56.2361 60.1375 -56.5224 65.2088 -178.4176 60.5043 -177.7645 -61.3909 178.2449 56.9109 -60.1408 56.5046 -64.8294 178.1189 -59.8932 178.7728 61.7211 164.5228 -73.808 42.3343 94.7012 -143.6296 -27.4872 -59.7925 61.8767 178.0191 -152.2481 0.8434 1.8383 154.9298 -118.8885 60.8221 121.2297 -59.0598 3.1049 -177.1845 -179.8977 -0.2495 0.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.412051 0.000000 1.466029 6.272474 0.000000 1.465131 6.957129 1.511292 0.000000 2.511061 5.007943 1.510111 2.627562 0.000000 3.796806 3.804914 2.504994 3.400843 1.532641 0.000000 6.263806 1.464219 5.011288 5.781480 3.867558 2.506306 0.000000 5.001563 2.510498 3.866454 4.755002 2.528870 1.532460 1.510383 0.000000 2.510841 8.068154 2.629468 1.510725 3.972763 4.517000 6.819156 5.978986 0.000000 6.959655 1.463095 5.805004 6.243435 4.770698 3.420729 1.505155 2.624609 7.202835 0.000000 3.771372 7.778581 3.385720 2.486633 4.509467 4.548809 6.523358 6.000897 1.499374 6.730061 0.000000 4.946030 8.726636 4.701335 3.662888 5.800595 5.754117 7.535034 7.150255 2.494279 7.555200 1.331145 0.000000 2.145223 6.687845 1.094244 2.261252 2.216504 2.912492 5.323701 4.313844 2.849025 6.251929 3.466489 4.773898 0.000000 2.146818 6.652409 2.262730 1.094365 2.848648 3.484508 5.633446 4.640495 2.213953 5.876276 2.900686 3.891092 3.196884 0.000000 2.961225 5.260890 2.150355 3.490262 1.110033 2.187040 4.179248 2.777507 4.772779 5.308365 5.414263 6.733339 2.515793 3.834371 0.000000 2.613002 5.075562 2.162547 2.775270 1.110222 2.187323 4.173597 2.767431 4.268428 4.857779 4.914016 6.128405 3.109911 2.617697 1.759111 0.000000 4.183187 4.182884 2.740301 3.798777 2.176177 1.108119 2.741627 2.176551 4.653936 3.821794 4.541491 5.743501 2.711288 4.133053 2.549864 3.103430 0.000000 3.934678 3.958154 2.739961 3.137527 2.174926 1.108587 2.742937 2.174971 4.116035 3.171002 3.909597 4.998428 3.261941 3.020369 3.102464 2.555361 1.769405 0.000000 6.666486 2.144600 5.303199 6.201934 4.301897 2.895035 1.095008 2.217508 7.104908 2.253372 6.719535 7.726437 5.394858 6.220249 4.490592 4.832604 2.689294 3.237882 0.000000 5.265709 2.940664 4.178889 5.300754 2.776967 2.187065 2.149540 1.110196 6.558561 3.477867 6.723452 7.940889 4.495756 5.319719 2.562683 3.098781 2.550846 3.102664 2.529409 0.000000 5.062931 2.624647 4.172487 4.845967 2.768058 2.187060 2.162628 1.110249 6.186956 2.764321 6.315928 7.423559 4.841251 4.509335 3.100875 2.541764 3.103615 2.554548 3.113788 1.759527 0.000000 2.620954 8.629167 2.780302 2.168633 4.272353 4.921794 7.302632 6.423011 1.114081 7.860364 2.145780 3.059117 2.617298 3.114480 4.868770 4.737660 4.868410 4.721064 7.463488 6.857034 6.749687 0.000000 2.950270 8.879024 3.487924 2.150209 4.770334 5.427947 7.705153 6.823689 1.112034 7.982201 2.172162 2.670120 3.829053 2.517314 5.570260 4.862481 5.680664 4.969665 8.075181 7.426602 6.896518 1.757918 0.000000 7.751728 2.150902 6.540564 6.916793 5.642304 4.202758 2.264196 3.581089 7.716899 1.086891 7.051011 7.749020 6.893257 6.579471 6.207177 5.817585 4.408476 3.843194 2.599153 4.389245 3.837816 8.372068 8.511374 0.000000 6.684831 2.150717 5.692475 5.915314 4.688798 3.533900 2.264874 2.865195 6.918133 1.086915 6.508395 7.281237 6.303115 5.377061 5.356628 4.553530 4.181555 3.087871 3.192055 3.838213 2.623546 7.688780 7.580267 1.827779 0.000000 3.927406 6.907216 3.130403 2.664110 4.039994 3.783690 5.609228 5.219357 2.194047 5.869809 1.091839 2.119506 3.116752 3.087005 4.933273 4.593665 3.644613 3.147451 5.719859 5.950591 5.662756 2.695325 3.099315 6.145301 5.775752 0.000000 5.876605 8.791238 5.452381 4.540069 6.426389 6.139292 7.637501 7.464052 3.493317 7.535398 2.124615 1.080574 5.468497 4.701058 7.375147 6.800101 6.047690 5.309299 7.760017 8.307099 7.791617 4.012635 3.744863 7.576642 7.316792 2.496672 0.000000 5.249160 9.640737 5.288775 4.082719 6.471648 6.602117 8.477550 8.000875 2.785229 8.475590 2.132695 1.080443 5.411229 4.263457 7.389615 6.697875 6.663134 5.864856 8.723546 8.777264 8.190743 3.291576 2.523213 8.707440 8.121160 3.102611 1.800014 0.000000 1.3810788 0.3396961 0.2834084 -9.94620 -9.90993 -9.90586 -9.90519 -9.90373 -9.90299 -9.89221 -0.98580 -0.98532 -0.73979 -0.73381 -0.67472 -0.65359 -0.59825 -0.58467 -0.55391 -0.53398 -0.53078 -0.50964 -0.45912 -0.44437 -0.43961 -0.41981 -0.40814 -0.39625 -0.39196 -0.38601 -0.35833 -0.35301 -0.34689 -0.33536 -0.32363 -0.31952 -0.30835 -0.29998 -0.29750 -0.26387 -0.25511 -0.23384 -0.21361 -0.20825 -0.02970 0.04132 0.04390 0.05924 0.06629 0.07955 0.09495 0.10054 0.10319 0.10605 0.11855 0.12337 0.12812 0.13456 0.14092 0.14479 0.15816 0.17209 0.17250 0.17851 0.18947 0.19093 0.20571 0.22445 0.22679 0.23255 0.23956 0.25860 0.26530 0.27446 0.28736 0.29197 0.29616 0.30033 0.30845 0.31166 0.32053 0.32450 0.33567 0.35389 0.36323 0.36904 0.37796 0.38268 0.38989 0.39972 0.40838 0.43126 0.44168 0.45056 0.46676 0.48189 0.49607 0.50417 0.51051 0.54239 0.55858 0.57416 0.58416 0.61177 0.64865 0.70239 0.77007 0.78004 0.79473 0.83863 0.84195 0.86777 0.87047 0.88511 0.90505 0.93996 0.94694 0.96538 0.98943 1.00849 1.01879 1.05050 1.07055 1.07360 1.10983 1.13737 1.14681 1.14947 1.19810 1.23325 1.24562 1.28911 1.33205 1.36575 1.40969 1.47394 1.63974 1.70253 22.36871 22.41673 22.47179 22.53238 22.57870 22.61463 22.64966 22.66546 22.67261 22.70745 41.50186 41.53268 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13263 0.85901 0.97055 0.95620 1.18178 0.98546 1.18292 0.38225 0.27543 0.35449 1.13265 0.85901 0.97323 0.94869 1.03055 1.10649 1.20816 0.31062 0.32870 0.38308 1.17439 0.81401 0.76271 0.52899 0.85280 0.82175 0.89959 0.04452 0.08641 0.10965 1.17439 0.81405 0.76384 0.52385 0.90508 0.73648 0.93267 0.06487 0.03037 0.14906 1.17426 0.81418 0.72583 0.63453 0.86492 0.89088 0.92325 0.05641 0.14453 0.20964 1.17428 0.81427 0.72436 0.60942 0.86213 0.88799 0.91492 0.06229 0.14231 0.20435 1.17440 0.81405 0.76478 0.51544 0.76395 0.89220 0.91600 0.05190 0.02469 0.10818 1.17426 0.81419 0.72696 0.63115 0.86787 0.88781 0.92232 0.07435 0.12613 0.20508 1.17423 0.81418 0.72924 0.65414 0.88721 0.88936 0.92028 0.13562 0.11255 0.20023 1.17435 0.81425 0.76554 0.59859 0.80147 0.87266 0.94598 0.12076 0.12519 0.17156 1.17446 0.81417 0.76323 0.42240 0.89988 0.90538 0.78433 0.09478 -0.03236 0.19439 1.17441 0.81427 0.75454 0.58242 0.89723 0.94211 0.79908 0.19596 0.17450 0.27026 0.51951 0.24630 0.51882 0.23823 0.51131 0.27242 0.50970 0.26917 0.51488 0.28084 0.51348 0.26484 0.51966 0.24347 0.51110 0.27158 0.50945 0.27411 0.50433 0.26875 0.50857 0.26910 0.51908 0.25967 0.51876 0.26184 0.51835 0.25346 0.52010 0.26010 0.51990 0.25453 -1.1966 2.1513 -1.0368 2.6711 -92.6736 -75.8832 -70.2436 -4.6542 -2.4012 2.9009 -13.0735 3.7170 9.3565 -4.6542 -2.4012 2.9009 -127.9987 21.5488 7.0749 30.2850 18.1472 -2.2730 9.0047 -4.9378 -5.4250 -5.2776 -4436.0729 -950.3317 -176.5900 -53.0908 -81.5766 -34.8994 13.7205 14.9261 7.8133 -774.0207 -649.9863 -196.6984 33.2274 20.4058 20.6352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.678013 0.000000 1.516986 6.426133 0.000000 1.515815 7.249873 1.500245 0.000000 2.580870 5.136040 1.516631 2.644395 0.000000 3.915661 3.915846 2.539884 3.503993 1.548361 0.000000 6.427656 1.514495 5.080453 5.955472 3.920125 2.541477 0.000000 5.138360 2.577040 3.918729 4.878965 2.570964 1.548039 1.516689 0.000000 2.581624 8.332848 2.648921 1.523871 3.997971 4.597133 6.963419 6.080292 0.000000 7.250811 1.509943 5.963916 6.548525 4.880232 3.512482 1.499166 2.637593 7.479781 0.000000 3.872540 8.041319 3.441673 2.513547 4.541511 4.641380 6.679287 6.099705 1.518082 6.986487 0.000000 4.992645 8.821367 4.705500 3.593496 5.709527 5.723471 7.549281 7.087961 2.551488 7.624711 1.356489 0.000000 2.187535 6.740613 1.101883 2.226565 2.228586 2.879487 5.305058 4.310569 2.829092 6.306940 3.504438 4.853916 0.000000 2.191339 7.005809 2.227915 1.100149 2.831142 3.593954 5.847404 4.776624 2.231666 6.238055 2.884530 3.669931 3.151389 0.000000 2.959492 5.314795 2.153946 3.477857 1.108378 2.186104 4.194778 2.788942 4.793325 5.360289 5.473895 6.701110 2.576150 3.780528 0.000000 2.710014 5.248998 2.150233 2.753281 1.106981 2.191495 4.241688 2.827657 4.249063 4.973131 4.844217 5.861931 3.116045 2.534922 1.776588 0.000000 4.251440 4.250085 2.758556 3.881859 2.184992 1.109958 2.762449 2.184502 4.724710 3.899761 4.684130 5.843867 2.648822 4.230784 2.552419 3.104028 0.000000 4.109818 4.117160 2.789272 3.291954 2.184478 1.108655 2.790249 2.184949 4.227682 3.306876 3.994017 4.919240 3.216934 3.200842 3.100056 2.533522 1.777489 0.000000 6.735251 2.187420 5.294466 6.279789 4.306350 2.870629 1.100529 2.226903 7.143442 2.230866 6.796140 7.718586 5.289902 6.343742 4.488749 4.857944 2.641913 3.200927 0.000000 5.325845 2.944066 4.195339 5.365500 2.792785 2.186473 2.151485 1.108195 6.618253 3.464944 6.812392 7.899514 4.487760 5.385131 2.551822 3.146205 2.550133 3.100797 2.579715 0.000000 5.246979 2.712515 4.239802 4.978497 2.824312 2.190939 2.150552 1.107051 6.288215 2.738051 6.360929 7.242550 4.861429 4.645072 3.135985 2.629644 3.103556 2.535941 3.114955 1.776532 0.000000 2.670401 8.740430 2.751374 2.142651 4.244281 4.892859 7.305603 6.417438 1.108338 7.988872 2.168252 3.271582 2.537214 3.106982 4.848977 4.702527 4.805590 4.714210 7.347894 6.818834 6.769759 0.000000 2.992117 9.209669 3.496235 2.163023 4.799639 5.531562 7.895386 6.957059 1.105994 8.332062 2.165600 2.681524 3.798212 2.563764 5.574991 4.861499 5.761456 5.126065 8.150707 7.500473 7.042884 1.781548 0.000000 8.009043 2.209457 6.660850 7.189036 5.720503 4.258874 2.257648 3.584901 7.956482 1.097223 7.277643 7.816418 6.896080 6.919423 6.240012 5.900586 4.451847 3.932374 2.554642 4.383162 3.809052 8.448946 8.831033 0.000000 7.028752 2.205824 5.881161 6.265491 4.803878 3.628316 2.246520 2.852683 7.245899 1.098203 6.781859 7.316107 6.394918 5.784009 5.404770 4.665240 4.269695 3.241244 3.164726 3.794804 2.548767 7.883263 7.994037 1.858805 0.000000 4.148100 7.335149 3.318807 2.854614 4.259079 4.056452 5.929151 5.509058 2.230042 6.288741 1.101471 2.123414 3.186771 3.305608 5.161737 4.746684 3.919514 3.422286 5.923545 6.224425 5.920586 2.584332 3.127439 6.502901 6.229971 0.000000 5.933453 8.836828 5.456304 4.486908 6.324172 6.084643 7.614348 7.367061 3.548879 7.540323 2.145427 1.095923 5.542246 4.503629 7.340959 6.511687 6.145058 5.185322 7.731615 8.248889 7.554132 4.190148 3.774343 7.581537 7.267847 2.468858 0.000000 5.198814 9.630165 5.216618 3.905711 6.272282 6.480830 8.397984 7.827520 2.819060 8.447598 2.144958 1.097252 5.470846 3.872781 7.250741 6.289288 6.699474 5.701198 8.645618 8.621678 7.876269 3.589246 2.491346 8.697752 8.040986 3.112036 1.867787 0.000000 1.3690562 0.3246179 0.2716203 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4944 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.046751286898 -540.120386923064 -0.073635636166 -540.250496598127 -0.130109675063 -540.256883908934 -0.006387310807 -540.264842774851 -0.007958865917 -540.265010452692 -0.000167677841 -540.265015216535 -0.000004763843 -540.265019660454 -0.000004443918 -540.265127300368 -0.000107639914 -540.265127345566 -0.000000045198 -540.265127366738 -0.000000021171 -540.265127378690 -0.000000011952 -540.265127380377 -0.000000001687 -540.265127380387 -0.000000000010 -540.265127380398 -0.000000000011 -540.265127380 15 5.381197689389e+02 -2.591259283080e+03 8.468661139764e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70760019e-01 8.46367476e-01 -4.07926910e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016954271 -0.034628671 0.010324823 0.036545283 -0.012487470 0.005479409 0.011918072 0.005109789 0.004488773 -0.003258517 0.008550819 -0.008475675 0.000224373 -0.004246177 -0.000575184 0.000128456 -0.000509298 -0.000374254 -0.010406685 -0.003435999 0.000688466 0.002376578 -0.002290193 -0.000437664 -0.010490583 -0.006915074 0.002239254 -0.006550759 0.009083694 -0.001074692 0.006374603 -0.013882512 -0.000071390 -0.008201767 0.022934353 0.001110414 -0.002138341 0.004482537 -0.003987262 0.005161837 0.002552309 0.001211887 0.000466641 0.001475879 -0.001555054 -0.002600576 0.003137070 -0.001142242 0.000185734 -0.000360801 -0.001121951 0.000297319 -0.000544731 0.000908383 -0.001990890 0.003376629 -0.003101559 -0.001150116 0.001162759 -0.001543122 -0.000326692 0.003958375 -0.001147074 0.005845169 -0.001912411 0.001267412 0.002078901 0.002893072 -0.001648636 -0.001058710 0.006998989 -0.004550297 -0.007204292 -0.001484394 0.005507063 0.004149383 0.003819098 -0.003791701 0.006092312 0.009557516 -0.005351633 -0.009512463 -0.006395159 0.006723502 0.036545283 0.008065232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.275383626288 -540.275405656230 -0.000022029942 -540.275405575384 0.000000080846 -540.275405773178 -0.000000197794 -540.275405794642 -0.000000021464 -540.275405799207 -0.000000004564 -540.275405799225 -0.000000000018 -540.275405799245 -0.000000000020 -540.275405799259 -0.000000000015 -540.275405799 9 5.375805447548e+02 -2.571013401992e+03 8.370793870126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770529 -18.767810 -9.957808 -9.956150 -9.955452 -9.949528 -9.917440 -9.911471 -9.910936 -9.908096 -9.907765 -9.902015 -0.958366 -0.956741 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1.008893 1.011968 1.034641 1.055087 1.071199 1.097567 1.131644 1.143467 1.147400 1.171865 1.213127 1.240486 1.286888 1.318235 1.367925 1.373202 1.464913 1.633800 1.686676 22.358926 22.410883 22.461880 22.528187 22.578617 22.614225 22.643690 22.660796 22.666821 22.681236 41.488301 41.517639 29.118517 29.118067 15.957772 15.957790 15.957098 15.957704 15.957564 15.958543 15.956423 15.956920 15.956861 15.957074 2.309764 2.289423 1.403241 1.501862 1.625351 1.626971 1.942030 1.675637 1.612971 1.260742 1.326433 1.232513 1.047557 1.137195 1.186140 1.283804 1.278469 1.232737 1.257078 1.296529 1.258194 1.239281 1.586689 1.404938 1.268751 1.234349 1.480337 1.115484 1.745989 1.690134 1.698860 1.182438 2.266387 2.281660 1.356258 2.081173 1.984643 2.126077 2.036448 0.914691 1.146475 1.217258 1.063595 1.147236 1.140809 1.339934 1.241856 1.205848 1.372743 1.264416 1.274204 1.385248 1.296537 1.158521 1.286705 1.114440 1.513842 1.201029 1.466481 1.075651 1.176417 1.353653 1.273795 1.554419 1.583743 1.482192 1.353168 1.545697 1.334796 1.221546 1.650246 1.550911 1.579264 1.447963 1.688132 1.790377 1.915172 1.750182 2.265689 1.943088 2.311182 2.187623 1.876339 2.517308 2.278316 1.997504 2.050463 2.092921 1.947101 1.497360 2.189004 1.919042 1.799631 2.183205 2.025840 2.260657 2.486004 2.417003 2.592369 2.668355 2.995465 2.916258 2.817760 2.699662 2.901780 2.956209 2.929613 3.023202 3.042625 2.836695 2.942698 2.697141 2.596818 2.610925 2.560356 2.659504 2.627400 2.625741 2.609278 2.735180 2.638781 2.841536 2.872333 2.880868 2.860208 3.184461 4.856000 4.962948 57.409221 57.408518 57.410565 57.406775 57.397661 57.395357 57.383174 57.380500 57.382076 57.392283 105.848351 105.845336 5.375805447548D+02 PT1075.400S 2018-04-10T15:57:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280706 -0.281177 -0.094816 -0.094666 -0.438419 -0.396333 -0.025563 -0.430102 -0.517042 -0.390345 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0.58119 0.58938 0.59482 0.66069 0.70884 0.77012 0.77779 0.79028 0.82925 0.83468 0.85030 0.86511 0.86847 0.90446 0.93619 0.95420 0.96218 0.98294 1.00889 1.01197 1.03464 1.05509 1.07120 1.09757 1.13164 1.14347 1.14740 1.17187 1.21313 1.24049 1.28689 1.31824 1.36792 1.37320 1.46491 1.63380 1.68668 22.35893 22.41088 22.46188 22.52819 22.57862 22.61422 22.64369 22.66080 22.66682 22.68124 41.48830 41.51764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77053 -18.76781 -9.95781 -9.95615 -9.95545 -9.94953 -9.91744 -9.91147 -9.91094 -9.90810 -9.90776 -9.90202 -0.95837 -0.95674 -0.73817 -0.73050 -0.67687 -0.65362 -0.60658 -0.58461 -0.55629 -0.53092 -0.52906 -0.50649 -0.45496 -0.44241 -0.43514 -0.41862 -0.40607 -0.39403 -0.39039 -0.38128 -0.35310 -0.35017 -0.34477 -0.33044 -0.32544 -0.31956 -0.30972 -0.30223 -0.29763 -0.26776 -0.25967 -0.23763 -0.21373 -0.20985 -0.03666 0.02376 0.03305 0.04781 0.05250 0.07748 0.09201 0.09722 0.09989 0.10584 0.11357 0.11724 0.12179 0.12937 0.13637 0.13956 0.15132 0.16482 0.16581 0.17184 0.18280 0.18728 0.19884 0.21431 0.21900 0.22426 0.23491 0.25577 0.26638 0.27479 0.28229 0.28720 0.29133 0.29721 0.30351 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 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-0.03834 0.16634 1.17447 0.81430 0.75591 0.58977 0.84776 0.93388 0.82388 0.23140 0.16773 0.24077 0.51651 0.26214 0.51621 0.24649 0.51068 0.27327 0.51119 0.27416 0.51371 0.28929 0.51303 0.26953 0.51717 0.25247 0.51085 0.27192 0.51097 0.27823 0.50746 0.27540 0.51033 0.26936 0.51403 0.26800 0.51346 0.27212 0.51505 0.26531 0.51267 0.26993 0.51238 0.26673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.300102 -0.299689 -0.081269 -0.081035 -0.422521 -0.384819 -0.021416 -0.414031 -0.506182 -0.371096 -0.027934 -0.579869 0.221347 0.237298 0.216048 0.214654 0.196999 0.217435 0.230359 0.217237 0.210801 0.217147 0.220317 0.217970 0.214416 0.219640 0.217403 0.220894 0.00000 -5.10182114e-01 1.02201012e+00 -3.77618040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2968 2.5977 -0.9598 3.0579 -96.3730 -76.4982 -69.8997 -4.8305 -2.4766 2.7483 -15.4494 4.4254 11.0239 -4.8305 -2.4766 2.7483 -133.3964 29.3812 7.9262 35.1542 19.1318 4.3119 6.2498 -2.6002 -2.7281 -6.9708 -4784.6641 -969.1940 -171.5458 -50.5125 -80.9510 -68.7954 11.0847 21.0523 1.1581 -823.6773 -671.7276 -197.5589 38.5925 8.2767 7.0725 0 -540.2754058 2.574E-9 1.302E-5 -11.4862278,3.2901964,8.1960314,-3.5913866,-1.8413084,2.0432765 C01[X(C10H16O2)] -0.5101821 1.0220101 -0.377618 @ -0.000023082 -0.000031413 0.000014229 0.000036451 -0.000013491 0.000005494 0.000042381 0.000023618 -0.000006824 -0.000017495 0.000035467 -0.000009446 -0.000014012 -0.000013118 -0.000002122 -0.000005824 0.000007928 -0.000007599 -0.000020495 -0.000010258 -0.000014035 0.000011409 0.000002239 0.000004720 0.000013767 -0.000011532 0.000006486 -0.000038383 0.000042880 -0.000002539 0.000001832 0.000018637 0.000007936 0.000004871 -0.000003574 0.000017345 -0.000006291 -0.000001856 0.000006449 0.000007337 -0.000005770 -0.000001935 0.000003200 -0.000000017 0.000004130 0.000006068 0.000002665 0.000000819 -0.000000626 0.000001200 0.000001824 0.000000610 -0.000000646 0.000002395 0.000006575 -0.000002117 0.000002041 -0.000008370 -0.000001541 -0.000003246 0.000005069 -0.000000339 -0.000002633 -0.000008507 0.000000116 0.000000035 -0.000002205 -0.000011516 -0.000001089 0.000003892 -0.000007270 -0.000002388 0.000006836 -0.000008314 -0.000006094 -0.000005967 -0.000003877 -0.000000855 -0.000001926 -0.000007723 -0.000004154 0.000002884 -0.000000377 -0.000008946 152.1058 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291910 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8884.inp" -scrdir="/scratch/" chk=000291910-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 000291910 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000016 0.023548 0.008030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426687e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.0780607427 152 352 152 46 46 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.678013 0.000000 1.516986 6.426132 0.000000 1.515815 7.249874 1.500245 0.000000 2.580870 5.136040 1.516630 2.644395 0.000000 3.915661 3.915847 2.539884 3.503993 1.548361 0.000000 6.427656 1.514495 5.080452 5.955472 3.920124 2.541477 0.000000 5.138359 2.577040 3.918728 4.878965 2.570964 1.548039 1.516689 0.000000 2.581625 8.332847 2.648921 1.523871 3.997971 4.597132 6.963418 6.080292 0.000000 7.250811 1.509943 5.963915 6.548525 4.880232 3.512482 1.499166 2.637592 7.479781 0.000000 3.872541 8.041320 3.441673 2.513547 4.541512 4.641379 6.679287 6.099705 1.518082 6.986487 0.000000 4.992646 8.821367 4.705500 3.593496 5.709526 5.723470 7.549281 7.087961 2.551488 7.624711 1.356488 0.000000 2.187535 6.740613 1.101884 2.226566 2.228586 2.879486 5.305057 4.310569 2.829092 6.306940 3.504439 4.853916 0.000000 2.191340 7.005809 2.227915 1.100149 2.831142 3.593954 5.847405 4.776625 2.231665 6.238055 2.884530 3.669931 3.151390 0.000000 2.959491 5.314795 2.153946 3.477857 1.108378 2.186104 4.194778 2.788943 4.793325 5.360289 5.473895 6.701110 2.576150 3.780528 0.000000 2.710013 5.248999 2.150233 2.753281 1.106981 2.191495 4.241689 2.827657 4.249063 4.973131 4.844218 5.861931 3.116045 2.534923 1.776588 0.000000 4.251440 4.250085 2.758555 3.881859 2.184991 1.109957 2.762449 2.184502 4.724710 3.899760 4.684130 5.843866 2.648821 4.230784 2.552420 3.104028 0.000000 4.109818 4.117160 2.789271 3.291954 2.184477 1.108654 2.790249 2.184949 4.227682 3.306876 3.994017 4.919240 3.216934 3.200842 3.100056 2.533522 1.777488 0.000000 6.735251 2.187420 5.294465 6.279788 4.306349 2.870629 1.100529 2.226903 7.143441 2.230865 6.796139 7.718585 5.289902 6.343743 4.488750 4.857944 2.641913 3.200927 0.000000 5.325845 2.944066 4.195339 5.365501 2.792785 2.186474 2.151485 1.108195 6.618253 3.464944 6.812393 7.899515 4.487760 5.385132 2.551823 3.146205 2.550134 3.100797 2.579715 0.000000 5.246978 2.712516 4.239801 4.978497 2.824311 2.190940 2.150553 1.107052 6.288215 2.738050 6.360929 7.242549 4.861429 4.645072 3.135985 2.629644 3.103556 2.535940 3.114955 1.776532 0.000000 2.670401 8.740429 2.751374 2.142650 4.244280 4.892858 7.305602 6.417437 1.108338 7.988871 2.168252 3.271583 2.537214 3.106982 4.848977 4.702527 4.805589 4.714209 7.347893 6.818834 6.769758 0.000000 2.992118 9.209669 3.496235 2.163023 4.799639 5.531562 7.895386 6.957059 1.105994 8.332063 2.165600 2.681525 3.798212 2.563764 5.574991 4.861499 5.761455 5.126065 8.150707 7.500474 7.042884 1.781548 0.000000 8.009043 2.209457 6.660850 7.189036 5.720502 4.258874 2.257649 3.584901 7.956481 1.097223 7.277643 7.816418 6.896080 6.919424 6.240013 5.900586 4.451847 3.932374 2.554642 4.383163 3.809052 8.448946 8.831033 0.000000 7.028752 2.205824 5.881160 6.265491 4.803878 3.628317 2.246520 2.852683 7.245899 1.098204 6.781859 7.316107 6.394918 5.784009 5.404770 4.665240 4.269695 3.241245 3.164727 3.794804 2.548766 7.883263 7.994037 1.858806 0.000000 4.148100 7.335149 3.318807 2.854614 4.259078 4.056452 5.929151 5.509058 2.230041 6.288741 1.101471 2.123414 3.186771 3.305608 5.161738 4.746684 3.919514 3.422286 5.923545 6.224425 5.920585 2.584332 3.127439 6.502901 6.229971 0.000000 5.933454 8.836828 5.456304 4.486908 6.324171 6.084642 7.614348 7.367061 3.548879 7.540322 2.145427 1.095924 5.542246 4.503629 7.340959 6.511687 6.145057 5.185321 7.731614 8.248889 7.554132 4.190148 3.774343 7.581536 7.267847 2.468858 0.000000 5.198815 9.630165 5.216618 3.905711 6.272282 6.480830 8.397984 7.827520 2.819061 8.447598 2.144958 1.097252 5.470847 3.872781 7.250741 6.289289 6.699474 5.701198 8.645618 8.621678 7.876269 3.589247 2.491347 8.697752 8.040986 3.112036 1.867787 0.000000 C10H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,6,9,8,5,10,7,4,3,2,1/CRV:1.3,2.3/rA:28OOCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s5;s2;s6s7;s4;s2s7;s9;s11;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3690561 0.3246179 0.2716203 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= 5460 NPrTT= 27328 LenC2= 4944 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.072291451997 -540.137986173683 -0.065694721686 -540.252417305220 -0.114431131537 -540.261962552020 -0.009545246800 -540.275143487241 -0.013180935221 -540.275356970201 -0.000213482960 -540.275362310173 -0.000005339972 -540.275369334716 -0.000007024543 -540.275394914008 -0.000025579292 -540.275394924330 -0.000000010322 -540.275394980913 -0.000000056582 -540.275394993364 -0.000000012451 -540.275394998743 -0.000000005379 -540.275394998785 -0.000000000042 -540.275394998805 -0.000000000020 -540.275394998802 0.000000000003 -540.275394999 16 5.375805624095e+02 -2.571013419536e+03 8.370794013848e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.40D+02 5.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 4.49D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.55D-01 7.85D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 3.57D-05 6.73D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 2.07D-09 3.97D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 7.31D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.619 6.053 120.689 -6.751 -8.006 87.269 175.328 14.192 204.778 -16.297 -21.301 152.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990S 2018-04-10T16:01:47.000+02:00 -18.77053 -18.76781 -9.95781 -9.95615 -9.95545 -9.94953 -9.91744 -9.91147 -9.91094 -9.90809 -9.90776 -9.90202 -0.95837 -0.95674 -0.73817 -0.73050 -0.67687 -0.65362 -0.60658 -0.58461 -0.55629 -0.53092 -0.52906 -0.50649 -0.45495 -0.44241 -0.43514 -0.41862 -0.40607 -0.39403 -0.39039 -0.38128 -0.35310 -0.35016 -0.34477 -0.33044 -0.32544 -0.31956 -0.30971 -0.30223 -0.29763 -0.26776 -0.25967 -0.23763 -0.21373 -0.20985 -0.03666 0.02376 0.03304 0.04781 0.05250 0.07748 0.09201 0.09722 0.09989 0.10584 0.11357 0.11724 0.12179 0.12937 0.13637 0.13956 0.15132 0.16482 0.16581 0.17184 0.18280 0.18728 0.19884 0.21431 0.21900 0.22426 0.23491 0.25577 0.26637 0.27479 0.28229 0.28721 0.29133 0.29721 0.30351 0.31078 0.31605 0.32173 0.32709 0.34013 0.34977 0.35879 0.36636 0.38678 0.38915 0.39497 0.40798 0.42080 0.42700 0.44570 0.45639 0.46789 0.48840 0.49071 0.51925 0.53410 0.55469 0.58119 0.58938 0.59482 0.66069 0.70884 0.77013 0.77779 0.79028 0.82925 0.83468 0.85030 0.86511 0.86847 0.90445 0.93619 0.95420 0.96217 0.98295 1.00889 1.01197 1.03464 1.05509 1.07120 1.09756 1.13164 1.14347 1.14740 1.17186 1.21313 1.24049 1.28689 1.31824 1.36792 1.37320 1.46491 1.63381 1.68668 22.35893 22.41088 22.46188 22.52819 22.57862 22.61423 22.64369 22.66080 22.66682 22.68123 41.48830 41.51764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.300108 -0.299693 -0.081257 -0.081013 -0.422532 -0.384773 -0.021384 -0.414067 -0.506224 -0.371108 -0.027933 -0.579889 0.221340 0.237290 0.216049 0.214656 0.196989 0.217432 0.230349 0.217242 0.210805 0.217155 0.220329 0.217965 0.214420 0.219651 0.217403 0.220906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.300108 -0.299693 0.140083 0.156277 0.008173 0.029648 0.208965 0.013980 -0.068740 0.061277 0.191718 -0.141580 0.00000 4.76425778e-01 1.03528161e+00 3.85537998e-01 1.23619341e+02 6.05315310e+00 1.20689228e+02 -6.75120521e+00 -8.00609700e+00 8.72689948e+01 -14.1860 -1.7083 0.0004 0.0007 0.0008 5.0211 21.3348 26.2816 51.8479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4627 26.0902 51.8458 70.7560 76.7349 96.6570 117.8568 141.2145 234.8416 247.6609 272.3827 350.3771 362.2268 398.0820 439.1120 476.4499 496.6937 630.9498 732.5840 737.4279 747.1123 772.2162 793.6136 847.9852 890.8558 904.1755 933.1845 950.4273 970.5448 985.6598 1005.4739 1008.6050 1027.9554 1037.7910 1059.0363 1074.8586 1097.8589 1099.2958 1119.2426 1136.1833 1156.4239 1182.8361 1208.6133 1226.3253 1233.8433 1250.5963 1253.5544 1280.6064 1291.6417 1296.9341 1313.2461 1329.8438 1353.6394 1396.1816 1424.5783 1439.8052 1462.5891 1463.1152 1465.2778 1479.1942 1483.5080 1657.4442 2963.6541 2982.8381 2983.8522 2986.8006 3008.4025 3037.4354 3045.3567 3049.3501 3058.0854 3063.0184 3075.9181 3078.1943 3082.0835 3094.0290 3163.5536 3196.7136 2.7202 4.1816 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