Gaussian 09 GINC-KIMIK2070 CBGUSER 000291320 EM64L-G09RevD.01 11-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 224.23619999999988 0 1 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-648.inp" -scrdir="/scratch/" chk=000291320.chk nprocshared=4 mem=3GB #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 000291320 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 12 3 4 8 6 9 5 18 7 7 19 20 10 21 11 22 11 23 24 13 14 15 25 16 26 17 27 17 28 29 1.7616 1.7649 1.4195 1.4323 1.4311 1.4332 1.4301 1.3691 1.09 1.4265 1.3712 1.0896 1.0908 1.3728 1.0889 1.373 1.089 1.4253 1.089 1.0886 1.3964 1.3959 1.3989 1.091 1.3996 1.091 1.3997 1.0888 1.3991 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 6 2 2 5 1 1 4 3 3 7 5 5 6 2 2 10 3 3 11 8 8 11 9 9 10 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 4 8 8 6 9 9 5 18 18 4 7 7 7 19 19 6 20 20 10 21 21 11 22 22 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 105.4552 119.3723 119.1752 121.4525 119.1865 119.2156 121.5978 119.5238 118.4371 122.039 124.1613 114.0415 121.7941 120.7293 118.5777 120.693 119.3937 119.8074 120.7989 120.3681 118.6792 120.9527 120.421 118.6999 120.8791 120.4563 120.8481 118.6956 120.3638 120.8969 118.7393 119.7308 118.6071 121.5523 119.0302 120.7329 120.2368 119.0119 120.7869 120.2012 120.0631 119.8998 120.0369 120.0748 119.8701 120.0551 120.2671 119.8553 119.8776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 5 5 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 18 18 1 1 4 4 3 3 19 19 2 2 21 21 3 3 22 22 8 8 23 23 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 12 12 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 13 14 6 9 6 9 5 18 5 18 10 21 10 21 7 19 7 19 11 22 11 22 1 7 1 7 6 20 6 20 5 20 5 20 11 23 11 23 10 24 10 24 9 24 9 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -6.7783 173.8497 -79.4285 104.3226 -0.0273 179.9744 -179.9793 0.0224 0.1383 -179.7657 -179.9108 0.1852 -0.0156 179.9552 -179.9666 0.0042 -0.0843 179.9662 179.914 -0.0355 -0.0124 179.9972 179.9894 -0.001 -179.467 -0.1418 0.4334 179.7586 179.419 -0.6201 0.0304 179.9913 0.0844 -179.8761 -179.9672 0.0723 -0.0016 179.987 -179.9717 0.0169 -0.0048 -179.9922 179.9854 -0.002 0.012 179.9996 -179.9769 0.0108 -176.0992 3.7695 0.0363 179.905 175.9398 -3.9995 -0.2378 179.823 0.1411 179.958 -179.7282 0.0887 0.2623 -179.78 -179.7981 0.1596 -0.1149 179.8316 -179.9316 0.0149 -0.0895 179.964 179.9528 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7606 LenP2D= 24877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00771 0.00983 0.01699 0.01724 0.01728 0.01846 0.01922 0.01943 0.01946 0.01968 0.02038 0.02071 0.02088 0.02094 0.02097 0.02098 0.02098 0.02100 0.02111 0.02118 0.02128 0.02138 0.02172 0.02248 0.02272 0.02316 0.14141 0.15472 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16056 0.18353 0.21653 0.22001 0.22008 0.22299 0.22527 0.22884 0.23683 0.24277 0.24680 0.24913 0.25283 0.28781 0.32594 0.34695 0.34704 0.34725 0.34856 0.34889 0.34929 0.34936 0.34946 0.34951 0.34969 0.35089 0.35224 0.37232 0.38728 0.39009 0.39644 0.41021 0.41067 0.41743 0.41950 0.42148 0.45571 0.46023 0.46472 0.47336 0.48432 0.48691 0.49990 0.52252 RFO step: Lambda=-3.11049974D-08. 1 2 3 0.00185749 0.00000206 0.00000000 0.00000083 0.00000001 0.00000001 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.48896 3.48734 2.73847 2.71075 2.71170 2.71165 2.70764 2.63634 2.07002 2.71266 2.63358 2.07213 2.07069 2.64057 2.07226 2.64113 2.07269 2.70555 2.07060 2.07018 2.67351 2.67161 2.67182 2.06877 2.67441 2.06852 2.67472 2.07021 2.67235 2.07014 2.07054 1.79216 2.08592 2.07333 2.12393 2.06828 2.08104 2.13387 2.10026 2.07578 2.10715 2.16828 2.01173 2.10310 2.11415 2.07902 2.09001 2.09463 2.08836 2.10019 2.10712 2.07565 2.10041 2.10711 2.07567 2.10041 2.10164 2.09571 2.08584 2.09614 2.09929 2.08776 2.09539 2.08245 2.10384 2.08723 2.08950 2.10645 2.08760 2.08861 2.10697 2.09733 2.08819 2.09763 2.09677 2.08823 2.09818 2.09356 2.09462 2.09500 -0.13767 3.01704 -1.39985 1.80051 -0.00284 3.13940 -3.14143 0.00081 0.00642 -3.13553 -3.13827 0.00297 -0.00054 3.14096 -3.13906 0.00244 -0.00240 -3.14006 3.13852 0.00086 -0.00057 3.14129 -3.14148 0.00037 -3.13260 -0.00477 0.00935 3.13718 3.12849 -0.01629 -0.00052 3.13788 0.00413 -3.13425 -3.14142 0.00339 0.00000 3.14150 -3.14149 0.00000 0.00003 -3.14139 3.14136 -0.00007 0.00026 -3.14150 -3.14124 0.00019 -3.08931 0.05056 -0.00721 3.13266 3.08226 -0.06014 -0.00027 3.14050 0.00929 -3.14091 -3.13057 0.00242 0.00572 -3.13777 -3.13505 0.00465 -0.00390 3.13417 -3.13684 0.00123 -0.00365 3.14147 3.13985 0.00178 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00179 0.00170 -0.00211 -0.00230 0.00010 0.00006 0.00007 0.00003 0.00005 -0.00007 0.00008 -0.00004 0.00001 -0.00002 -0.00002 -0.00005 -0.00017 0.00001 -0.00013 0.00004 -0.00006 0.00001 -0.00010 -0.00002 -0.00022 -0.00013 -0.00011 -0.00001 0.00015 0.00021 0.00006 0.00012 0.00009 0.00003 -0.00009 -0.00015 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00005 0.00014 0.00015 0.00021 0.00014 0.00003 -0.00005 -0.00014 -0.00002 -0.00014 -0.00003 -0.00020 0.00000 -0.00013 0.00008 -0.00004 0.00004 -0.00015 -0.00007 0.00021 0.00013 0.00000 -0.00008 0.00014 -0.00012 -0.00008 0.00007 0.00001 -0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00007 -0.00002 0.00001 0.00001 0.00007 0.00000 -0.00006 -0.00006 -0.00005 0.00011 -0.00005 -0.00003 0.00009 -0.00003 -0.00007 0.00010 -0.00005 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00017 0.00017 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00007 -0.00003 -0.00002 0.00007 -0.00005 0.00004 0.00000 -0.00004 0.00209 0.00193 -0.00260 -0.00275 0.00008 0.00005 0.00004 0.00001 0.00000 -0.00011 0.00004 -0.00006 0.00002 -0.00001 -0.00003 -0.00005 -0.00010 0.00001 -0.00008 0.00004 -0.00004 0.00002 -0.00007 -0.00001 -0.00022 -0.00006 -0.00011 0.00005 0.00018 0.00022 0.00004 0.00007 0.00005 0.00001 -0.00007 -0.00011 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00013 0.00014 0.00017 0.00014 0.00004 0.00001 -0.00015 -0.00006 -0.00015 -0.00006 -0.00020 -0.00003 -0.00017 0.00000 -0.00001 0.00005 -0.00010 -0.00004 0.00019 0.00012 0.00001 -0.00005 3.48910 3.48723 2.73839 2.71082 2.71170 2.71164 2.70769 2.63632 2.07000 2.71262 2.63361 2.07214 2.07068 2.64055 2.07227 2.64110 2.07270 2.70559 2.07060 2.07019 2.67350 2.67161 2.67186 2.06877 2.67442 2.06852 2.67471 2.07020 2.67236 2.07014 2.07056 1.79223 2.08590 2.07334 2.12394 2.06834 2.08103 2.13381 2.10021 2.07572 2.10726 2.16822 2.01169 2.10320 2.11412 2.07895 2.09011 2.09458 2.08839 2.10021 2.10713 2.07561 2.10044 2.10711 2.07564 2.10043 2.10163 2.09573 2.08582 2.09613 2.09931 2.08775 2.09521 2.08263 2.10384 2.08725 2.08947 2.10646 2.08760 2.08862 2.10696 2.09729 2.08826 2.09760 2.09675 2.08830 2.09813 2.09360 2.09462 2.09496 -0.13558 3.01897 -1.40245 1.79777 -0.00276 3.13945 -3.14140 0.00082 0.00642 -3.13564 -3.13822 0.00291 -0.00052 3.14095 -3.13909 0.00239 -0.00251 -3.14005 3.13844 0.00090 -0.00061 3.14131 -3.14155 0.00036 -3.13282 -0.00483 0.00924 3.13723 3.12868 -0.01607 -0.00048 3.13796 0.00418 -3.13424 -3.14149 0.00328 -0.00001 3.14149 -3.14148 0.00002 0.00007 -3.14135 3.14134 -0.00008 0.00024 -3.14152 -3.14126 0.00016 -3.08933 0.05055 -0.00708 3.13280 3.08244 -0.06000 -0.00023 3.14051 0.00914 -3.14097 -3.13072 0.00235 0.00552 -3.13780 -3.13522 0.00465 -0.00391 3.13422 -3.13695 0.00119 -0.00346 3.14159 3.13987 0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007340 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.067009e-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 R30 R31 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 12 3 4 8 6 9 5 18 7 7 19 20 10 21 11 22 11 23 24 13 14 15 25 16 26 17 27 17 28 29 1.8463 1.8454 1.4491 1.4345 1.435 1.4349 1.4328 1.3951 1.0954 1.4355 1.3936 1.0965 1.0958 1.3973 1.0966 1.3976 1.0968 1.4317 1.0957 1.0955 1.4148 1.4138 1.4139 1.0947 1.4152 1.0946 1.4154 1.0955 1.4141 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 4 2 2 6 2 2 5 1 1 4 3 3 7 5 5 6 2 2 10 3 3 11 8 8 11 9 9 10 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 4 8 8 6 9 9 5 18 18 4 7 7 7 19 19 6 20 20 10 21 21 11 22 22 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 102.683 119.5147 118.7928 121.6923 118.5035 119.2345 122.262 120.3362 118.9332 120.7306 124.2331 115.2636 120.499 121.1319 119.1189 119.7488 120.0136 119.654 120.3322 120.7291 118.926 120.3449 120.7283 118.9272 120.3445 120.4154 120.0751 119.5095 120.0999 120.2803 119.6198 120.0567 119.3156 120.5409 119.5897 119.7196 120.6907 119.6107 119.6686 120.7207 120.1681 119.6446 120.1855 120.1361 119.6468 120.2171 119.9521 120.0128 120.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 5 5 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 18 18 1 1 4 4 3 3 19 19 2 2 21 21 3 3 22 22 8 8 23 23 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 12 12 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 13 14 6 9 6 9 5 18 5 18 10 21 10 21 7 19 7 19 11 22 11 22 1 7 1 7 6 20 6 20 5 20 5 20 11 23 11 23 10 24 10 24 9 24 9 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -7.8877 172.8635 -80.2052 103.1617 -0.1628 179.8744 -179.9909 0.0463 0.3677 -179.6526 -179.8094 0.1703 -0.0307 179.9639 -179.8549 0.1397 -0.1377 -179.9123 179.8239 0.0492 -0.0324 179.9825 -179.9937 0.0212 -179.4849 -0.2734 0.5357 179.7472 179.2494 -0.9333 -0.0298 179.7875 0.2368 -179.5793 -179.9899 0.194 0.0003 179.9946 -179.9942 0.0001 0.0019 -179.9886 179.9868 -0.0037 0.0146 -179.9948 -179.9798 0.0108 -177.0047 2.8969 -0.4134 179.4882 176.6008 -3.446 -0.0156 179.9376 0.5322 -179.9609 -179.3684 0.1385 0.3276 -179.7809 -179.6251 0.2664 -0.2235 179.5747 -179.7277 0.0705 -0.209 179.9928 179.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.23619999999988 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086666 0.000000 4.560150 1.419545 0.000000 2.772468 1.432345 2.461969 0.000000 1.761642 2.420512 2.803666 1.369125 0.000000 3.974382 2.460360 1.433187 2.820986 2.415572 0.000000 2.680626 2.826736 2.437723 2.442810 1.426478 1.371183 0.000000 5.270163 1.431091 2.458407 2.497756 3.736645 3.766175 4.257605 0.000000 5.990062 2.458061 1.430101 3.766302 4.233595 2.499402 3.749252 2.815205 0.000000 6.494622 2.432895 2.817648 3.747220 4.853406 4.250658 5.076990 1.372790 2.428008 0.000000 6.803961 2.818751 2.432887 4.250962 5.056519 3.749076 4.870586 2.428917 1.373037 1.425310 0.000000 1.764933 4.484124 5.396442 3.058500 2.806328 5.219427 4.112321 5.297789 6.777222 6.650112 7.299157 0.000000 2.740350 4.807593 5.798798 3.504474 3.487799 5.757440 4.766093 5.447413 7.107077 6.777867 7.516464 1.396429 0.000000 2.724470 5.166155 6.167183 3.802259 3.720249 6.080918 5.021306 5.816048 7.504243 7.171713 7.926427 1.395900 2.436918 0.000000 4.036203 5.728574 6.874681 4.514603 4.748125 7.004431 6.086936 6.091245 8.107819 7.414257 8.335250 2.408877 1.398861 2.805897 0.000000 4.025798 6.034542 7.189698 4.751240 4.922472 7.273740 6.289562 6.425335 8.459811 7.778211 8.708747 2.408790 2.805598 1.399550 2.427021 0.000000 4.540615 6.280936 7.501241 5.050884 5.343651 7.675263 6.741025 6.549604 8.731502 7.889188 8.895433 2.777688 2.424358 2.424586 1.399656 1.399067 0.000000 2.984694 2.174089 3.439555 1.090009 2.155459 3.910898 3.442168 2.710857 4.629404 4.077532 4.874635 2.605834 2.926939 3.177973 3.693919 3.898070 4.116832 0.000000 4.822799 3.439212 2.176098 3.910579 3.414019 1.089647 2.143075 4.631436 2.716313 4.877545 4.083127 6.202927 6.747427 7.071223 8.028476 8.303392 8.725127 5.000436 0.000000 2.766873 3.917362 3.433776 3.418972 2.184426 2.145169 1.090828 5.348329 4.641461 6.145729 5.848389 4.444253 5.159101 5.355584 6.533168 6.689773 7.191304 4.331450 2.485913 0.000000 5.365203 2.174686 3.437476 2.714152 4.075346 4.631945 4.886605 1.088856 3.904028 2.146571 3.424420 5.030815 5.076814 5.410829 5.494561 5.807164 5.844603 2.470548 5.576197 5.957705 0.000000 6.570392 3.437336 2.174124 4.632905 4.861972 2.716983 4.082345 3.904157 1.088980 3.423450 2.146130 7.549809 7.920500 8.316733 8.998837 9.350986 9.659189 5.575310 2.478022 4.793447 4.992956 0.000000 7.411546 3.428506 3.906314 4.639756 5.832707 5.339432 6.145340 2.145577 3.400108 1.088972 2.169767 7.391223 7.435633 7.824832 7.912676 8.281923 8.321882 4.789390 5.945517 7.220461 2.491206 4.306157 0.000000 7.877529 3.907059 3.428207 5.339361 6.124048 4.641786 5.847885 3.400639 2.146008 2.169951 1.088611 8.385776 8.578332 8.998829 9.367761 9.756313 9.926376 5.941982 4.795808 6.778082 4.306879 2.490929 2.471618 0.000000 2.892161 4.712324 5.555393 3.540819 3.423445 5.451052 4.517583 5.425615 6.825742 6.675482 7.297596 2.167323 1.090961 3.425095 2.164260 3.896553 3.414472 3.201851 6.377085 4.878221 5.192714 7.575754 7.376316 8.335173 0.000000 2.866789 5.341147 6.217960 4.047638 3.832646 6.041481 4.983954 6.063778 7.540410 7.366599 8.027924 2.167488 3.425624 1.091050 3.896943 2.164575 3.414402 3.599185 6.971308 5.241254 5.756970 8.293382 8.055817 9.085262 4.326284 0.000000 4.898158 6.281862 7.424185 5.190629 5.494377 7.617857 6.776371 6.529835 8.583444 7.785456 8.736976 3.398154 2.158919 3.894739 1.088847 3.412981 2.161096 4.390423 8.622805 7.238279 5.899269 9.479007 8.210574 9.729699 2.491015 4.985787 0.000000 4.882591 6.771174 7.936044 5.552719 5.760053 8.053218 7.097003 7.075350 9.166530 8.392121 9.361278 3.397829 3.894439 2.159220 3.413197 1.088846 2.160758 4.693114 9.072998 7.487630 6.408748 10.065763 8.833351 10.385384 4.985394 2.490675 4.311291 0.000000 5.629751 7.159711 8.434516 6.005770 6.393949 8.692021 7.800567 7.276172 9.610173 8.575397 9.669558 3.867099 3.410323 3.410764 2.159626 2.159334 1.089412 5.015292 9.752779 8.274416 6.469851 10.571967 8.900812 10.669277 4.312880 4.312955 2.487009 2.487086 0.000000 0.8921726 0.2404545 0.2027746 -9.91623 -9.91575 -9.91557 -9.91226 -9.90931 -9.90696 -9.90538 -9.90103 -9.90054 -9.89932 -9.89931 -9.89923 -7.69220 -5.71545 -5.70923 -5.70126 -0.81129 -0.79938 -0.76670 -0.73153 -0.70199 -0.69303 -0.68415 -0.65972 -0.63295 -0.57221 -0.56228 -0.55395 -0.54241 -0.52932 -0.47944 -0.46497 -0.45396 -0.44083 -0.42088 -0.41027 -0.40030 -0.39632 -0.38952 -0.38356 -0.37500 -0.36381 -0.35520 -0.34998 -0.33557 -0.32251 -0.31856 -0.30701 -0.30292 -0.29083 -0.28727 -0.26037 -0.24390 -0.24146 -0.23573 -0.20531 -0.17937 -0.06375 -0.05506 -0.04899 -0.03440 -0.00775 0.03596 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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|29 H 1S|2S 0.74099 1.22742 0.97706 1.00732 1.07264 0.84493 1.79018 1.79709 1.81130 0.21147 0.21090 0.20854 0.60510 0.68749 0.86929 0.26595 0.48526 0.90686 1.17433 0.81378 0.75665 0.43311 0.92280 0.92657 0.76900 -0.18802 -0.17068 0.20690 1.17431 0.81384 0.75587 0.42658 0.92477 0.92019 0.78142 -0.17924 -0.19089 0.20657 1.17427 0.81391 0.74593 0.52743 0.92461 0.93177 0.79488 0.05035 0.11970 0.23439 1.17435 0.81391 0.74821 0.62743 0.86034 0.95509 0.80620 -0.01507 0.01273 0.26960 1.17436 0.81398 0.75462 0.53132 0.94206 0.92579 0.75771 0.15321 0.10477 0.24489 1.17433 0.81406 0.75062 0.52540 0.92218 0.93396 0.78039 -0.02961 0.16370 0.23300 1.17434 0.81400 0.75339 0.52840 0.94433 0.92154 0.76654 0.14348 0.12755 0.24982 1.17436 0.81399 0.75437 0.52671 0.92228 0.94564 0.76060 0.10620 0.15578 0.24906 1.17438 0.81412 0.75488 0.51807 0.92722 0.93839 0.75656 -0.02350 0.14065 0.24376 1.17437 0.81414 0.75365 0.51780 0.93798 0.92407 0.76395 0.14405 -0.02925 0.24651 1.17433 0.81397 0.74722 0.57696 0.84613 0.83815 0.94168 0.18615 0.05548 0.04670 1.17439 0.81402 0.75722 0.50507 0.82862 0.86078 0.92976 0.14465 0.07403 0.14737 1.17440 0.81403 0.75782 0.51063 0.82383 0.86019 0.93427 0.10060 0.10204 0.17447 1.17440 0.81413 0.75744 0.50696 0.82312 0.85921 0.93683 0.12320 0.11091 0.11363 1.17440 0.81413 0.75768 0.50510 0.82819 0.85693 0.93381 0.16693 0.08772 0.08720 1.17440 0.81415 0.75733 0.52090 0.83231 0.87149 0.91291 0.19589 0.17903 -0.02715 0.51516 0.22198 0.51864 0.23918 0.51662 0.23617 0.51965 0.23825 0.51960 0.24029 0.51947 0.25008 0.51950 0.25003 0.51507 0.21533 0.51492 0.21976 0.51827 0.24403 0.51831 0.24463 0.51826 0.24607 -0.5678 1.6425 0.1427 1.7437 -93.2976 -98.7224 -105.5128 -9.1482 1.2404 0.5188 5.8800 0.4552 -6.3352 -9.1482 1.2404 0.5188 64.9799 42.6816 -23.1524 28.2104 47.3474 -14.6792 -20.9887 17.9469 -6.5104 -4.8141 -5198.1450 -1323.7677 -343.9449 -103.0215 86.0868 20.9024 -15.8896 23.0430 -6.9028 -1031.0915 -980.6500 -315.2060 1.4550 3.4579 -6.4718 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 0 224.23619999999988 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197228 0.000000 4.695465 1.449138 0.000000 2.872812 1.434467 2.491157 0.000000 1.846280 2.454690 2.853584 1.395094 0.000000 4.099161 2.478653 1.434943 2.840625 2.450334 0.000000 2.780566 2.848150 2.463549 2.457568 1.435477 1.393628 0.000000 5.378210 1.434968 2.482389 2.505920 3.774935 3.784722 4.282860 0.000000 6.128227 2.486180 1.432819 3.794412 4.286108 2.511374 3.782837 2.840059 0.000000 6.632372 2.461871 2.847774 3.780155 4.916547 4.282310 5.123636 1.397327 2.451572 0.000000 6.954898 2.855396 2.460242 4.289718 5.125861 3.783702 4.923750 2.455195 1.397624 1.431717 0.000000 1.845422 4.533582 5.491948 3.110769 2.882788 5.327708 4.215206 5.326786 6.867093 6.707836 7.381971 0.000000 2.832391 4.860021 5.890117 3.569431 3.570903 5.858258 4.864159 5.480363 7.189602 6.833166 7.591948 1.414760 0.000000 2.821190 5.187502 6.247239 3.832611 3.799520 6.190538 5.136514 5.800679 7.573002 7.183713 7.974022 1.413758 2.456217 0.000000 4.148455 5.744071 6.933462 4.558347 4.828897 7.086060 6.180419 6.072844 8.147851 7.409622 8.354955 2.444581 1.413864 2.831351 0.000000 4.141931 6.030070 7.244974 4.772985 5.004139 7.367537 6.400350 6.370820 8.494232 7.741581 8.710555 2.445161 2.831973 1.415235 2.449865 0.000000 4.667820 6.276604 7.550145 5.081603 5.429910 7.760360 6.846433 6.495368 8.755486 7.846192 8.886328 2.823775 2.452285 2.451994 1.415398 1.414146 0.000000 3.050108 2.185862 3.478613 1.095408 2.169799 3.936013 3.456327 2.730912 4.668790 4.122334 4.923639 2.609061 2.961768 3.148071 3.712028 3.868920 4.110824 0.000000 4.937728 3.472074 2.189244 3.937135 3.445443 1.096526 2.158958 4.667006 2.745113 4.926375 4.136147 6.315758 6.850930 7.192233 8.115653 8.409834 8.819949 5.032529 0.000000 2.857196 3.943820 3.457819 3.442939 2.194937 2.164554 1.095763 5.378590 4.672917 6.195094 5.901884 4.570161 5.276470 5.509982 6.658014 6.846737 7.339531 4.353914 2.491107 0.000000 5.468747 2.187205 3.473501 2.731454 4.119974 4.662116 4.920893 1.096593 3.936652 2.168706 3.452357 5.043515 5.097831 5.367495 5.459059 5.719613 5.761579 2.497350 5.621117 5.998549 0.000000 6.721077 3.476097 2.185472 4.672817 4.925159 2.741051 4.128851 3.936875 1.096820 3.450035 2.169157 7.661459 8.021418 8.413736 9.059481 9.414371 9.708786 5.624778 2.517272 4.835913 5.033468 0.000000 7.540740 3.455483 3.943423 4.667972 5.893202 5.378020 6.194536 2.165099 3.437856 1.095714 2.189940 7.427833 7.469155 7.806169 7.876546 8.204702 8.236945 4.826256 6.004817 7.273311 2.500430 4.347902 0.000000 8.033679 3.950807 3.454870 5.385179 6.197502 4.675159 5.902306 3.440885 2.167371 2.190957 1.095493 8.475287 8.659454 9.052548 9.390631 9.761382 9.918754 6.000659 4.845743 6.831040 4.349181 2.504116 2.512871 0.000000 2.954070 4.796475 5.666136 3.626949 3.501372 5.554884 4.605322 5.504908 6.934585 6.777818 7.411630 2.176160 1.094747 3.444144 2.185751 3.926655 3.448323 3.269248 6.478942 4.969125 5.268088 7.697168 7.464899 8.455541 0.000000 2.934806 5.361072 6.299219 4.067298 3.899044 6.153672 5.097324 6.048912 7.614493 7.382212 8.081609 2.174598 3.443841 1.094614 3.925909 2.187197 3.448027 3.556502 7.097817 5.396237 5.713437 8.398033 8.042489 9.146087 4.341142 0.000000 5.007035 6.296820 7.474345 5.237632 5.571507 7.687288 6.859099 6.514809 8.612834 7.777802 8.747572 3.436291 2.175172 3.926851 1.095507 3.443778 2.182373 4.424978 8.695329 7.348742 5.874016 9.525253 8.172632 9.742030 2.514507 5.021399 0.000000 4.996801 6.752869 7.979783 5.564965 5.838256 8.141944 7.206988 6.999593 9.185720 8.329772 9.340888 3.436580 3.927435 2.176399 3.444158 1.095471 2.181554 4.655600 9.176674 7.649394 6.296519 10.115835 8.724628 10.366588 5.022096 2.516327 4.351595 0.000000 5.763286 7.142964 8.469727 6.032900 6.480925 8.768541 7.903851 7.202160 9.613963 8.504030 9.632813 3.919453 3.444394 3.444584 2.180663 2.179772 1.095680 5.012214 9.839168 8.424116 6.366035 10.601073 8.780481 10.630959 4.354284 4.354711 2.514273 2.513890 0.000000 0.8380032 0.2376843 0.1983198 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= 199 199 199 200 200 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7580 LenP2D= 24709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1013.75196742433 -1013.83043933788 -0.078471913547 -1013.99326933235 -0.162829994467 -1014.00355641895 -0.010287086605 -1014.03098439017 -0.027427971220 -1014.03155387576 -0.000569485589 -1014.03158750189 -0.000033626129 -1014.03160747965 -0.000019977759 -1014.03161645861 -0.000008978967 -1014.03161636506 0.000000093549 -1014.03161661420 -0.000000249134 -1014.03161675056 -0.000000136362 -1014.03161677278 -0.000000022223 -1014.03161677306 -0.000000000279 -1014.03161677313 -0.000000000062 -1014.03161677314 -0.000000000013 -1014.03161677 16 1.010581713056e+03 -4.676073145210e+03 1.501404982705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23376508e-01 6.46196090e-01 5.61523730e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014109980 -0.043084383 -0.003022767 -0.013089140 0.010293349 -0.000446775 0.013060366 -0.011161792 0.000737678 0.012232479 0.018392438 -0.000396872 0.006425063 -0.006135136 0.001054892 0.014287374 0.004462789 -0.000043990 -0.005083014 -0.005418199 -0.000082151 -0.015380778 -0.004388314 -0.000297570 -0.005428240 -0.015475717 0.000396362 0.014987105 0.006975272 0.000147312 0.008380522 0.015044590 -0.000283864 -0.001226305 0.006192086 -0.000358034 0.000271885 0.002678315 0.010177906 -0.003316902 0.001334394 -0.009743874 -0.000850998 0.004767086 0.009231612 -0.005246920 0.003866592 -0.008321738 -0.007155577 0.008916688 0.000304632 -0.003272850 0.001501437 -0.000216685 0.002750231 -0.003648916 0.000234913 -0.001434828 -0.002878245 0.000218308 -0.003451916 0.003842315 -0.000205993 0.003806757 -0.003608713 0.000220117 0.000478030 0.004712373 -0.000147632 0.004877670 0.000393803 0.000115053 0.001567499 -0.002161767 0.001158960 0.001541282 -0.002144015 -0.001045255 -0.000736440 0.001879171 0.004064637 -0.002072045 0.001523375 -0.003725575 -0.002810329 0.003329124 0.000276394 0.043084383 0.007886750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.04213458148 -1014.04214855896 -0.000013977483 -1014.04214844226 0.000000116705 -1014.04214863137 -0.000000189109 -1014.04214864691 -0.000000015547 -1014.04214865030 -0.000000003382 -1014.04214865032 -0.000000000027 -1014.04214865032 0.000000000006 -1014.04214865 8 1.009652240711e+03 -4.640990510113e+03 1.484420296791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 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AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000291320 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1152.inp" -scrdir="/scratch/" chk=000291320-Freq.chk nprocshared=4 mem=3GB #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 000291320 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000025 0.099368 0.027711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.8758063888 202 468 202 62 62 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 29 29 29 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 0 224.23619999999988 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197228 0.000000 4.695465 1.449137 0.000000 2.872812 1.434467 2.491157 0.000000 1.846280 2.454690 2.853584 1.395094 0.000000 4.099161 2.478653 1.434944 2.840625 2.450334 0.000000 2.780565 2.848150 2.463550 2.457569 1.435477 1.393629 0.000000 5.378209 1.434968 2.482390 2.505919 3.774935 3.784722 4.282860 0.000000 6.128227 2.486180 1.432819 3.794412 4.286108 2.511375 3.782838 2.840059 0.000000 6.632372 2.461871 2.847774 3.780155 4.916547 4.282311 5.123636 1.397328 2.451572 0.000000 6.954898 2.855396 2.460241 4.289719 5.125861 3.783703 4.923751 2.455196 1.397623 1.431717 0.000000 1.845423 4.533582 5.491948 3.110770 2.882788 5.327708 4.215207 5.326786 6.867094 6.707837 7.381971 0.000000 2.832390 4.860021 5.890117 3.569431 3.570903 5.858258 4.864158 5.480362 7.189602 6.833166 7.591948 1.414760 0.000000 2.821191 5.187502 6.247240 3.832611 3.799520 6.190539 5.136514 5.800679 7.573002 7.183713 7.974023 1.413757 2.456217 0.000000 4.148455 5.744071 6.933462 4.558348 4.828898 7.086061 6.180419 6.072844 8.147851 7.409622 8.354956 2.444581 1.413864 2.831351 0.000000 4.141931 6.030070 7.244975 4.772985 5.004140 7.367537 6.400350 6.370820 8.494232 7.741581 8.710555 2.445160 2.831973 1.415235 2.449865 0.000000 4.667820 6.276604 7.550145 5.081603 5.429911 7.760360 6.846433 6.495367 8.755485 7.846192 8.886328 2.823774 2.452285 2.451995 1.415397 1.414146 0.000000 3.050108 2.185863 3.478613 1.095407 2.169799 3.936014 3.456327 2.730912 4.668790 4.122335 4.923639 2.609060 2.961767 3.148071 3.712028 3.868920 4.110823 0.000000 4.937728 3.472073 2.189244 3.937136 3.445443 1.096526 2.158959 4.667006 2.745113 4.926375 4.136147 6.315759 6.850930 7.192233 8.115653 8.409834 8.819949 5.032529 0.000000 2.857195 3.943820 3.457819 3.442939 2.194937 2.164553 1.095762 5.378590 4.672917 6.195094 5.901883 4.570162 5.276469 5.509982 6.658014 6.846736 7.339531 4.353914 2.491107 0.000000 5.468746 2.187205 3.473501 2.731453 4.119974 4.662117 4.920893 1.096593 3.936652 2.168706 3.452357 5.043514 5.097830 5.367495 5.459059 5.719612 5.761578 2.497349 5.621117 5.998549 0.000000 6.721076 3.476097 2.185472 4.672817 4.925159 2.741051 4.128852 3.936876 1.096820 3.450034 2.169157 7.661459 8.021417 8.413736 9.059481 9.414371 9.708785 5.624778 2.517272 4.835912 5.033468 0.000000 7.540740 3.455483 3.943423 4.667972 5.893202 5.378020 6.194536 2.165100 3.437856 1.095714 2.189941 7.427833 7.469155 7.806169 7.876546 8.204702 8.236945 4.826256 6.004817 7.273311 2.500431 4.347902 0.000000 8.033679 3.950808 3.454870 5.385180 6.197503 4.675160 5.902307 3.440886 2.167372 2.190958 1.095493 8.475287 8.659454 9.052549 9.390632 9.761383 9.918754 6.000660 4.845743 6.831040 4.349182 2.504116 2.512871 0.000000 2.954070 4.796475 5.666137 3.626949 3.501373 5.554884 4.605322 5.504908 6.934585 6.777818 7.411631 2.176161 1.094747 3.444145 2.185751 3.926655 3.448323 3.269248 6.478942 4.969125 5.268088 7.697168 7.464899 8.455541 0.000000 2.934806 5.361073 6.299220 4.067298 3.899045 6.153672 5.097324 6.048912 7.614493 7.382213 8.081610 2.174598 3.443841 1.094613 3.925909 2.187197 3.448027 3.556502 7.097818 5.396238 5.713437 8.398033 8.042489 9.146088 4.341142 0.000000 5.007035 6.296821 7.474345 5.237632 5.571508 7.687289 6.859099 6.514808 8.612834 7.777802 8.747573 3.436292 2.175173 3.926852 1.095508 3.443777 2.182373 4.424978 8.695329 7.348742 5.874016 9.525253 8.172632 9.742031 2.514508 5.021399 0.000000 4.996801 6.752869 7.979783 5.564965 5.838256 8.141944 7.206987 6.999593 9.185719 8.329772 9.340888 3.436579 3.927435 2.176399 3.444158 1.095471 2.181554 4.655600 9.176674 7.649394 6.296518 10.115835 8.724628 10.366589 5.022096 2.516326 4.351595 0.000000 5.763287 7.142964 8.469727 6.032900 6.480926 8.768542 7.903851 7.202160 9.613963 8.504030 9.632813 3.919453 3.444395 3.444585 2.180663 2.179772 1.095681 5.012214 9.839168 8.424116 6.366035 10.601073 8.780481 10.630960 4.354284 4.354711 2.514273 2.513890 0.000000 C16H12S 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 0 224.23619999999988 AuxInfo=1/0/N:17,15,16,11,10,9,8,13,14,6,7,4,3,2,12,5,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s5s6;s2;s3;s8;s9s10;s1;s12;s12;s13;s14;s15s16;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8380032 0.2376843 0.1983198 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= 8515 NPrTT= 43170 LenC2= 7580 LenP2D= 24709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1013.78124079973 -1013.84484698784 -0.063606188109 -1014.00429338085 -0.159446393010 -1014.01261691202 -0.008323531163 -1014.04111166538 -0.028494753366 -1014.04203061257 -0.000918947184 -1014.04207583639 -0.000045223822 -1014.04210539771 -0.000029561321 -1014.04209405183 0.000011345880 -1014.04209381770 0.000000234133 -1014.04209426602 -0.000000448323 -1014.04209435788 -0.000000091862 -1014.04209438778 -0.000000029896 -1014.04209438821 -0.000000000427 -1014.04209438834 -0.000000000135 -1014.04209438837 -0.000000000034 -1014.04209439 16 1.009652539273e+03 -4.640991093988e+03 1.484420653938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388108. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 5.97D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 1.12D+02 1.93D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 8.30D-01 9.11D-02. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 4.67D-04 2.51D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.06D-07 3.44D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 1.46D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 3.10D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.977 -0.641 200.001 -7.345 0.499 111.879 473.564 10.097 455.967 -21.896 2.246 213.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1650.500S 2018-04-11T09:25:18.000+02:00 -88.09324 -9.94569 -9.94053 -9.92116 -9.92114 -9.92070 -9.92024 -9.92014 -9.91806 -9.91534 -9.91185 -9.90997 -9.90659 -9.90601 -9.90539 -9.90531 -9.90482 -7.69461 -5.71805 -5.71270 -5.70371 -0.79936 -0.79175 -0.75551 -0.72034 -0.69980 -0.68834 -0.67887 -0.65540 -0.62970 -0.56846 -0.55850 -0.55081 -0.53907 -0.53005 -0.47366 -0.46220 -0.45309 -0.43788 -0.41505 -0.41123 -0.40023 -0.39279 -0.38686 -0.38050 -0.37355 -0.36255 -0.35077 -0.34724 -0.33458 -0.32286 -0.31674 -0.30488 -0.30098 -0.29115 -0.28765 -0.25917 -0.24200 -0.23958 -0.23541 -0.20461 -0.18223 -0.06930 -0.05901 -0.05177 -0.03951 -0.01014 0.01148 0.03276 0.04905 0.08689 0.10469 0.10914 0.11662 0.12287 0.12420 0.12784 0.13180 0.13381 0.13777 0.14011 0.14839 0.15707 0.17579 0.18547 0.20265 0.20795 0.22149 0.22925 0.23235 0.23707 0.25307 0.25669 0.26448 0.26624 0.27970 0.28551 0.28715 0.29898 0.30966 0.32150 0.32647 0.33789 0.34138 0.34415 0.34630 0.35034 0.35560 0.35929 0.36580 0.36769 0.37181 0.37562 0.38306 0.39023 0.39575 0.39896 0.40528 0.40591 0.40825 0.41439 0.42399 0.42428 0.42875 0.43756 0.44829 0.45410 0.45958 0.47439 0.48053 0.49257 0.51016 0.52289 0.54950 0.56908 0.57436 0.58425 0.59106 0.60090 0.60452 0.61082 0.63359 0.63844 0.65766 0.66141 0.67968 0.70170 0.72990 0.74292 0.77308 0.77849 0.78957 0.81944 0.85256 0.89661 0.90023 0.91684 0.92039 0.93641 0.94865 0.96057 0.98105 0.99138 1.01095 1.01896 1.03476 1.06247 1.10896 1.13422 1.14465 1.15804 1.16587 1.20628 1.22672 1.23817 1.28563 1.30005 1.35152 1.43416 1.46674 1.48054 5.14818 5.16058 5.26596 7.51569 22.25650 22.29802 22.47359 22.51400 22.53847 22.56743 22.57390 22.59237 22.62550 22.64589 22.67645 22.69092 22.73727 22.75819 22.76526 22.79380 191.78207 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 29 S C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.221321 0.361287 0.380054 -0.324078 -0.216447 -0.407252 -0.259178 -0.420267 -0.408057 -0.241649 -0.243893 -0.211403 -0.224888 -0.242627 -0.217379 -0.211499 -0.227660 0.259737 0.238075 0.241789 0.238670 0.236631 0.226924 0.227198 0.264396 0.261008 0.233535 0.233138 0.232512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C C C C C C C C C 0.221321 0.361287 0.380054 -0.064341 -0.216447 -0.169177 -0.017389 -0.181597 -0.171426 -0.014725 -0.016695 -0.211403 0.039508 0.018381 0.016156 0.021639 0.004853 0.00000 1.71303139e-01 -6.90029060e-01 4.51696583e-02 2.68976678e+02 -6.41477026e-01 2.00001101e+02 -7.34482407e+00 4.99118775e-01 1.11879411e+02 0.0010 0.0010 0.0019 3.7901 6.1431 10.5961 12.0808 30.2183 46.3231 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 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|A|A|A 10.5386 30.1856 46.3084 95.2415 160.4490 181.6100 221.7946 257.0565 272.2532 344.0291 380.5302 393.2961 403.7069 429.7698 474.9085 502.4910 511.9916 514.4545 589.4910 610.4221 632.9564 637.1167 680.3671 696.5471 753.8117 757.3793 759.0432 778.9379 823.2177 833.4299 851.7737 866.5537 907.3208 927.4640 929.1976 955.4766 972.8950 979.4417 985.6514 990.0407 999.4722 1015.0384 1022.8366 1060.1005 1071.0277 1079.1322 1130.0447 1160.1928 1172.4041 1172.8144 1181.9893 1225.3887 1247.1634 1275.4421 1300.2086 1342.0552 1373.2104 1406.4690 1420.3071 1425.5577 1432.0885 1450.5264 1459.4947 1506.4263 1578.2452 1586.8416 1586.8782 1594.3097 1632.9628 3119.5659 3123.6280 3125.4269 3129.8690 3139.8125 3140.0102 3142.2665 3148.2402 3152.6275 3161.4376 3161.4665 3171.5349 4.4808 4.0407 5.4928 5.6678 5.1471 3.6938 5.2648 4.9345 5.9274 9.2011 5.5182 3.1283 2.8224 5.9316 2.5098 4.1620 5.6586 3.9678 7.3837 6.4742 6.6113 3.3227 6.6890 2.2012 1.2618 1.5781 4.4004 2.6039 1.3789 6.0878 1.2464 1.4059 1.6562 2.1815 2.1690 1.3476 1.4034 1.3904 6.3093 1.3416 1.3172 3.3435 2.3297 2.4381 1.5956 2.4638 1.6844 1.2262 1.0542 1.0773 1.1135 1.9974 1.4304 1.7752 1.3174 1.8340 9.7790 5.2253 2.7773 2.1013 4.4489 2.2557 2.1129 3.5419 7.3246 6.0840 6.2236 5.6748 6.7482 1.0854 1.0873 1.0884 1.0850 1.0902 1.0897 1.0947 1.0975 1.0931 1.0968 1.1003 1.1014 0.0003 0.0022 0.0069 0.0303 0.0781 0.0718 0.1526 0.1921 0.2589 0.6416 0.4708 0.2851 0.2710 0.6455 0.3335 0.6192 0.8739 0.6187 1.5118 1.4213 1.5606 0.7947 1.8243 0.6292 0.4224 0.5334 1.4937 0.9308 0.5506 2.4914 0.5328 0.6220 0.8033 1.1056 1.1034 0.7248 0.7826 0.7858 3.6114 0.7748 0.7753 2.0296 1.4360 1.6143 1.0784 1.6904 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