Gaussian 09 GINC-KIMIK2077 CBGUSER 000275683 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.21509999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32421.inp" -scrdir="/scratch/" chk=000275683.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 000275683 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 3 4 5 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 8 10 6 6 7 7 9 14 9 11 13 16 17 15 21 18 19 20 14 22 15 23 18 24 19 25 26 27 28 29 30 1.744 1.7626 1.215 1.2366 1.2195 1.2186 1.4626 1.4762 1.4126 1.4063 1.4039 1.3966 1.3966 1.385 1.0949 1.406 1.4059 1.4923 1.3949 1.1023 1.4177 1.0986 1.3964 1.0915 1.3964 1.0915 1.0886 1.0886 1.0987 1.0988 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 4 4 5 1 1 9 6 6 8 1 1 16 8 8 15 18 18 19 9 9 14 7 7 13 11 11 14 10 10 18 10 10 19 12 12 16 12 12 17 12 12 12 28 28 29 1 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 18 18 18 19 19 19 20 20 20 20 20 20 10 3 9 9 5 14 14 9 11 11 8 13 13 16 17 17 15 21 21 19 20 20 14 22 22 13 15 15 14 23 23 18 24 24 19 25 25 16 26 26 17 27 27 28 29 30 29 30 30 103.1137 125.0581 119.7233 115.2186 125.2696 117.3001 117.4303 114.9465 125.6097 119.4439 117.6213 121.0732 121.3055 119.3934 119.3985 121.0099 119.8986 120.0617 120.0397 119.5827 120.1908 120.2219 118.1232 120.5877 121.2891 119.6884 119.1084 121.2032 120.0257 121.1149 118.8593 119.4715 120.7255 119.8025 119.4717 120.7296 119.7982 120.2318 119.9628 119.8046 120.2318 119.9698 119.7976 112.5822 112.5441 110.6201 106.8901 106.9293 106.9322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 2 2 3 3 4 4 5 5 1 1 11 11 1 1 9 9 6 6 8 8 1 1 17 17 1 1 16 16 8 8 21 21 19 19 20 20 18 18 20 20 18 18 18 19 19 19 9 9 22 22 7 7 13 13 10 10 24 24 10 10 25 25 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 10 10 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 9 11 16 17 8 13 8 13 13 15 13 15 6 13 6 13 15 21 15 21 14 22 14 22 18 24 18 24 19 25 19 25 14 23 14 23 16 26 16 26 17 27 17 27 28 29 30 28 29 30 7 15 7 15 11 23 11 23 12 26 12 26 12 27 12 27 -179.9967 0.0038 92.5241 -92.538 -179.9984 0.0 0.002 -179.9996 -179.9149 0.0845 0.0879 -179.9127 -0.0036 179.998 179.9958 -0.0025 -179.9997 0.0002 0.0009 -179.9992 -179.9959 0.0069 0.0024 -179.9948 175.1147 -4.6336 0.2606 -179.4877 -175.1153 4.6339 -0.2615 179.4877 0.0007 -179.999 -179.9992 0.0011 -0.0486 179.6193 -179.2709 0.397 0.0478 -179.6225 179.2698 -0.4005 -151.446 -30.5593 88.9865 29.3368 150.2234 -90.2307 179.9985 -0.0008 -0.0042 179.9964 179.9999 -0.0004 -0.0008 179.9989 -0.1034 -179.7718 179.6473 -0.0211 0.1051 179.776 -179.6464 0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8829 LenP2D= 28216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00684 0.00809 0.00865 0.00878 0.01552 0.01580 0.01638 0.01775 0.01820 0.01952 0.01981 0.02029 0.02065 0.02067 0.02080 0.02100 0.02109 0.02125 0.02134 0.02135 0.02163 0.02194 0.03390 0.07144 0.07311 0.09502 0.09722 0.15528 0.15825 0.15970 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16081 0.18999 0.20692 0.22024 0.22774 0.23328 0.24113 0.24442 0.24795 0.24974 0.24992 0.25001 0.25029 0.25298 0.25478 0.26532 0.28368 0.31591 0.33124 0.33366 0.33530 0.33783 0.33820 0.33841 0.34059 0.34326 0.34642 0.34664 0.34971 0.34976 0.37048 0.40569 0.41641 0.41675 0.42097 0.44542 0.45033 0.45400 0.45794 0.46287 0.46744 0.47085 0.48949 0.69759 0.72468 0.85876 0.95762 0.96973 RFO step: Lambda=-4.41313385D-08. 1 2 0.00086574 0.00000039 0.00000027 0.00000003 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 3.45490 3.51084 2.43712 2.44838 2.44276 2.43853 2.79440 2.79557 2.70666 2.69187 2.66568 2.67066 2.67052 2.64471 2.06498 2.68382 2.68343 2.86768 2.64711 2.06564 2.67460 2.06562 2.66948 2.06934 2.66969 2.06930 2.07166 2.07164 2.08574 2.08594 2.09241 1.76505 2.16089 2.07092 2.05137 2.17076 2.05153 2.06090 2.13527 2.10850 2.03942 2.12896 2.02486 2.12936 2.09015 2.08878 2.09963 2.12895 2.07395 2.08028 2.06415 2.10966 2.10909 2.07253 2.09229 2.11836 2.08050 2.08608 2.11661 2.07950 2.11904 2.08464 2.08706 2.09418 2.10195 2.08687 2.09457 2.10174 2.11418 2.08607 2.08292 2.11439 2.08605 2.08273 1.94833 1.94885 1.93244 1.88778 1.87165 1.87125 -3.13851 0.00187 1.60726 -1.63717 3.13781 -0.00365 -0.00349 3.13823 3.14127 -0.00051 -0.00062 3.14078 -0.00133 3.14013 3.14143 -0.00029 -3.14016 0.00154 0.00029 -3.14120 3.14150 -0.00009 0.00003 -3.14156 3.05146 -0.08988 0.01335 -3.12799 -3.05127 0.09007 -0.01307 3.12827 -0.00002 -3.14149 3.14147 0.00001 0.00455 3.14058 -3.11161 0.02442 -0.00427 -3.14056 3.11190 -0.02439 -2.65461 -0.53898 1.54471 0.51307 2.62871 -1.57079 -3.14154 0.00025 0.00005 -3.14135 3.14153 -0.00019 -0.00026 3.14121 -0.00912 3.13803 3.13223 -0.00381 0.00856 -3.13833 -3.13278 0.00352 -0.00003 -0.00001 0.00000 0.00012 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00013 -0.00007 -0.00003 0.00003 -0.00004 -0.00004 -0.00002 0.00009 -0.00001 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00007 0.00009 -0.00003 -0.00008 0.00006 0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00029 0.00026 -0.00017 -0.00016 -0.00002 -0.00001 -0.00036 -0.00035 -0.00008 -0.00008 0.00007 0.00007 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00016 0.00003 0.00002 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00006 -0.00003 -0.00006 0.00009 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00011 0.00005 0.00005 -0.00005 -0.00004 0.00009 -0.00005 -0.00003 0.00008 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00052 0.00061 -0.00072 -0.00069 -0.00061 -0.00062 -0.00060 -0.00060 -0.00011 -0.00013 0.00004 0.00002 0.00002 0.00003 -0.00007 -0.00006 -0.00006 -0.00005 0.00003 0.00004 0.00007 0.00005 0.00006 0.00005 -0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00008 0.00004 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00038 -0.00035 -0.00038 -0.00038 -0.00035 -0.00037 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00002 -0.00002 0.00001 -0.00017 -0.00004 -0.00001 0.00019 -0.00001 -0.00002 -0.00003 0.00016 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 -0.00006 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00009 -0.00009 -0.00011 0.00000 0.00011 0.00007 -0.00001 -0.00006 0.00006 -0.00008 0.00002 -0.00005 0.00001 0.00004 -0.00011 0.00005 0.00006 -0.00007 -0.00004 0.00011 -0.00009 -0.00003 0.00012 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00080 0.00087 -0.00088 -0.00085 -0.00064 -0.00063 -0.00096 -0.00095 -0.00020 -0.00021 0.00011 0.00009 0.00002 0.00001 -0.00004 -0.00005 -0.00005 -0.00002 0.00001 0.00004 0.00005 0.00006 0.00006 0.00007 -0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00007 0.00003 0.00002 0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00046 -0.00044 -0.00046 -0.00047 -0.00045 -0.00048 -0.00005 -0.00003 -0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 0.00001 3.45474 3.51081 2.43711 2.44858 2.44274 2.43852 2.79437 2.79574 2.70666 2.69186 2.66564 2.67066 2.67051 2.64474 2.06500 2.68383 2.68342 2.86768 2.64708 2.06564 2.67457 2.06559 2.66944 2.06935 2.66968 2.06931 2.07166 2.07164 2.08573 2.08593 2.09239 1.76497 2.16083 2.07097 2.05138 2.17078 2.05151 2.06090 2.13527 2.10859 2.03933 2.12885 2.02486 2.12948 2.09022 2.08877 2.09957 2.12901 2.07387 2.08030 2.06410 2.10967 2.10912 2.07242 2.09234 2.11842 2.08043 2.08603 2.11672 2.07942 2.11901 2.08476 2.08708 2.09415 2.10195 2.08690 2.09454 2.10174 2.11421 2.08607 2.08289 2.11442 2.08605 2.08270 1.94832 1.94882 1.93244 1.88781 1.87167 1.87125 -3.13771 0.00274 1.60638 -1.63801 3.13718 -0.00428 -0.00445 3.13728 3.14108 -0.00072 -0.00052 3.14087 -0.00131 3.14014 3.14139 -0.00035 -3.14021 0.00151 0.00030 -3.14117 3.14155 -0.00003 0.00010 -3.14149 3.05146 -0.08985 0.01330 -3.12800 -3.05124 0.09006 -0.01300 3.12830 0.00000 -3.14143 3.14146 0.00004 0.00455 3.14058 -3.11162 0.02441 -0.00425 -3.14056 3.11194 -0.02438 -2.65507 -0.53941 1.54425 0.51260 2.62825 -1.57126 -3.14158 0.00022 0.00000 -3.14138 3.14154 -0.00022 -0.00027 3.14116 -0.00911 3.13804 3.13219 -0.00385 0.00850 -3.13836 -3.13280 0.00352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000013 0.003561 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.912345e-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 3 4 5 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 8 10 6 6 7 7 9 14 9 11 13 16 17 15 21 18 19 20 14 22 15 23 18 24 19 25 26 27 28 29 30 1.8283 1.8579 1.2897 1.2956 1.2927 1.2904 1.4787 1.4794 1.4323 1.4245 1.4106 1.4133 1.4132 1.3995 1.0927 1.4202 1.42 1.5175 1.4008 1.0931 1.4153 1.0931 1.4126 1.095 1.4127 1.095 1.0963 1.0963 1.1037 1.1038 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 3 4 4 5 1 1 9 6 6 8 1 1 16 8 8 15 18 18 19 9 9 14 7 7 13 11 11 14 10 10 18 10 10 19 12 12 16 12 12 17 12 12 12 28 28 29 1 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 18 18 18 19 19 19 20 20 20 20 20 20 10 3 9 9 5 14 14 9 11 11 8 13 13 16 17 17 15 21 21 19 20 20 14 22 22 13 15 15 14 23 23 18 24 24 19 25 25 16 26 26 17 27 27 28 29 30 29 30 30 101.1297 123.8101 118.655 117.5349 124.3754 117.5437 118.0809 122.3421 120.808 116.8499 121.9803 116.0161 122.0035 119.7567 119.6785 120.3 121.98 118.8288 119.1912 118.2673 120.8747 120.8417 118.7471 119.8795 121.3734 119.2039 119.5235 121.2726 119.1468 121.412 119.4413 119.5795 119.9877 120.4328 119.5689 120.0101 120.421 121.1336 119.5232 119.3424 121.1458 119.5218 119.3317 111.6312 111.6607 110.7207 108.1616 107.2378 107.2148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 2 2 3 3 4 4 5 5 1 1 11 11 1 1 9 9 6 6 8 8 1 1 17 17 1 1 16 16 8 8 21 21 19 19 20 20 18 18 20 20 18 18 18 19 19 19 9 9 22 22 7 7 13 13 10 10 24 24 10 10 25 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 10 10 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 9 11 16 17 8 13 8 13 13 15 13 15 6 13 6 13 15 21 15 21 14 22 14 22 18 24 18 24 19 25 19 25 14 23 14 23 16 26 16 26 17 27 17 27 28 29 30 28 29 30 7 15 7 15 11 23 11 23 12 26 12 26 12 27 12 -179.8232 0.1074 92.0891 -93.8027 179.7835 -0.2093 -0.1999 179.8073 179.9818 -0.0292 -0.0355 179.9535 -0.0761 179.9163 179.9907 -0.0168 -179.9177 0.088 0.0165 -179.9777 179.9947 -0.005 0.0018 -179.9979 174.8359 -5.1498 0.7649 -179.2208 -174.8247 5.1609 -0.7491 179.2365 -0.0014 -179.9939 179.9929 0.0004 0.2606 179.9418 -178.2822 1.399 -0.2445 -179.9406 178.2988 -1.3973 -152.0982 -30.881 88.5056 29.3966 150.6138 -89.9996 -179.9968 0.0143 0.0029 -179.9859 179.9965 -0.0109 -0.0147 179.978 -0.5223 179.7959 179.4634 -0.2184 0.4903 -179.813 -179.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.21509999999984 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.047585 0.000000 2.193968 2.175217 0.000000 6.672867 6.309228 6.988699 0.000000 6.644397 4.974245 6.256101 2.165244 0.000000 2.840575 1.215027 1.236601 6.030270 5.095536 0.000000 6.009749 5.150504 6.019966 1.219496 1.218582 4.978741 0.000000 1.743964 3.566372 2.647717 4.939216 4.963946 2.459721 4.271500 0.000000 2.667346 2.318993 2.282463 4.706334 4.132833 1.462606 3.758336 1.412553 0.000000 1.762570 5.766795 3.949702 7.127929 7.595621 4.551959 6.739885 2.746430 4.060768 0.000000 2.806298 4.748638 4.053901 4.113871 4.732464 3.754040 3.767942 1.406339 2.434365 3.017666 0.000000 4.550942 8.546721 6.724945 8.728773 9.709446 7.331984 8.673584 5.297271 6.695224 2.791414 4.990192 0.000000 4.001629 2.793514 3.571298 3.564043 2.731546 2.495945 2.482876 2.455005 1.403896 5.199798 2.833446 7.650723 0.000000 4.533780 4.183368 4.682778 2.306012 2.306835 3.754552 1.476202 2.795472 2.400595 5.316395 2.427626 7.413104 1.394907 0.000000 4.067238 4.993590 4.881882 2.729598 3.580686 4.253004 2.495050 2.416190 2.791258 4.398734 1.385037 6.179109 2.450460 1.417717 0.000000 2.733785 6.564331 4.788115 7.557849 8.170260 5.375050 7.267792 3.554475 4.848452 1.396623 3.610995 2.429755 5.902447 5.906439 4.902551 0.000000 2.733800 6.564463 4.788152 7.557598 8.171042 5.375168 7.268067 3.554633 4.848644 1.396556 3.611165 2.429741 5.902697 5.906696 4.902768 2.431178 0.000000 4.031277 7.935027 6.141464 8.353206 9.220111 6.737033 8.227351 4.781823 6.135915 2.412334 4.572308 1.406000 7.110451 6.942572 5.780834 1.396367 2.803177 0.000000 4.031350 7.935204 6.141562 8.353007 9.220847 6.737193 8.227632 4.781995 6.136126 2.412344 4.572481 1.405910 7.110712 6.942833 5.781052 2.803186 1.396442 2.430050 0.000000 6.042365 10.036385 8.211995 9.815718 10.972248 8.821972 9.885489 6.743036 8.149749 4.283653 6.310246 1.492289 9.047324 8.702823 7.400054 3.795813 3.796075 2.512770 2.513084 0.000000 3.007251 5.706097 4.708702 4.779334 5.697248 4.630654 4.646768 2.172411 3.429405 2.547252 1.094928 4.026894 3.928372 3.422742 2.153028 2.987709 2.987810 3.709153 3.709260 5.280633 0.000000 4.847098 2.526903 3.953833 3.927641 2.451368 2.736608 2.719904 3.454074 2.181916 6.191280 3.935697 8.714232 1.102256 2.181239 3.455744 6.902038 6.902323 8.149481 8.149779 10.125645 5.030625 0.000000 4.970699 6.069107 5.959394 2.402175 3.895092 5.351455 2.686132 3.421503 3.889441 5.002186 2.167435 6.345881 3.431818 2.172617 1.098581 5.369265 5.369465 6.034662 6.034861 7.413554 2.500868 4.345905 0.000000 2.883598 6.295474 4.628983 7.519330 7.998800 5.171438 7.167014 3.596077 4.721108 2.167855 3.777411 3.417481 5.746598 5.832530 4.969047 1.091484 3.421721 2.157818 3.894656 4.669103 3.366442 6.681120 5.494850 0.000000 2.883723 6.295824 4.629157 7.518938 8.000297 5.171764 7.167580 3.596449 4.721559 2.167834 3.777768 3.417420 5.747146 5.833068 4.969491 3.421755 1.091479 3.894642 2.157836 4.669420 3.366646 6.681738 5.495242 4.325869 0.000000 4.887747 8.655338 6.905319 8.888007 9.817712 7.485109 8.817842 5.575630 6.884005 3.399467 5.312624 2.165839 7.805450 7.592469 6.429512 2.155483 3.891800 1.088634 3.417614 2.722331 4.460658 8.829884 6.606980 2.479946 4.983256 0.000000 4.887758 8.655498 6.905362 8.887559 9.818809 7.485243 8.818184 5.575779 6.884215 3.399418 5.312781 2.165833 7.805743 7.592770 6.429749 3.891809 2.155477 3.417676 1.088635 2.723007 4.460727 8.830239 6.607202 4.983270 2.479834 4.318914 0.000000 6.556812 10.481340 8.727448 9.882681 11.145552 9.275508 10.031152 7.125782 8.528954 4.816737 6.581130 2.166432 9.349445 8.915910 7.581434 4.564235 4.064256 3.397506 2.688957 1.098740 5.529610 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 0.74115 1.22714 0.98037 1.00409 1.10250 0.86903 1.78943 1.79766 1.80740 0.21155 0.21061 0.20902 0.59377 0.69646 0.81850 0.26641 0.44921 0.81569 1.13260 0.85892 0.98313 0.90708 1.02512 1.27238 1.05194 0.22381 0.36272 0.34677 1.13265 0.85881 0.98444 0.92698 0.99798 1.27865 1.06933 0.14954 0.39366 0.37655 1.13260 0.85893 0.98242 0.90525 1.37066 0.93003 1.04979 0.42778 0.16835 0.35479 1.13260 0.85892 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0.94029 0.03718 0.15638 0.16826 1.17437 0.81402 0.75363 0.53423 0.87318 0.81591 0.93754 0.11957 0.20064 0.16062 1.17437 0.81402 0.75367 0.53411 0.87672 0.81634 0.93347 0.14999 0.20434 0.12897 1.17415 0.81431 0.72436 0.72538 0.89880 0.91331 0.94018 0.16923 0.20458 0.25308 0.50784 0.21340 0.49411 0.17700 0.50353 0.20432 0.51607 0.22273 0.51606 0.22276 0.51846 0.23565 0.51848 0.23557 0.51185 0.25821 0.51175 0.25824 0.50798 0.24858 6.7668 -2.8491 -0.7011 7.3755 -130.8368 -141.6167 -114.1568 -11.8101 1.4754 0.7034 -1.9667 -12.7466 14.7133 -11.8101 1.4754 0.7034 198.9126 -69.1421 -4.1639 52.1322 -6.2447 -19.6118 5.4627 -9.2143 -6.9253 0.3769 -7512.9202 -2449.5626 -405.5001 -287.7377 383.2903 112.5873 -30.2485 308.2250 -22.0081 -1764.2134 -1186.9815 -419.6508 24.2016 132.5229 26.4728 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 0 280.21509999999984 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495894 0.000000 2.667456 2.280668 0.000000 6.839544 6.262130 7.159195 0.000000 6.859320 4.780947 6.297736 2.284673 0.000000 3.206723 1.289668 1.295628 6.073234 5.037487 0.000000 6.150947 5.012788 6.091635 1.292650 1.290417 4.933743 0.000000 1.828255 3.696224 2.837050 5.050183 5.062009 2.545909 4.322782 0.000000 2.862831 2.383047 2.374172 4.791338 4.181458 1.478734 3.773179 1.432305 0.000000 1.857858 6.220600 4.523639 7.117999 7.700302 4.940312 6.746250 2.847010 4.233223 0.000000 2.835366 4.816295 4.255490 4.174747 4.803878 3.814414 3.779427 1.424475 2.433852 2.977411 0.000000 4.698679 9.009672 7.366108 8.552580 9.712996 7.744880 8.567816 5.437786 6.870007 2.844609 4.976459 0.000000 4.181509 2.719309 3.620825 3.637632 2.771529 2.450789 2.484532 2.486540 1.410616 5.309494 2.824251 7.720857 0.000000 4.671624 4.120095 4.789658 2.372344 2.377152 3.742638 1.479355 2.843433 2.419240 5.340012 2.427207 7.363931 1.400790 0.000000 4.150416 5.001705 5.059661 2.775874 3.656390 4.291210 2.501045 2.469715 2.814067 4.353256 1.399522 6.071770 2.454337 1.415339 0.000000 2.838169 7.008281 5.367901 7.485752 8.232504 5.757760 7.227645 3.655759 5.008955 1.413251 3.567685 2.467212 5.987522 5.894468 4.824208 0.000000 2.837012 7.021908 5.367823 7.519928 8.262647 5.768050 7.259328 3.672666 5.026462 1.413178 3.593682 2.467278 6.011269 5.923577 4.854649 2.451451 0.000000 4.153854 8.375122 6.748916 8.189989 9.222830 7.124306 8.122611 4.894291 6.289238 2.442082 4.532505 1.420218 7.166955 6.885767 5.663418 1.412628 2.823615 0.000000 4.153073 8.386590 6.748899 8.221357 9.249863 7.132685 8.150932 4.907000 6.303266 2.441985 4.553084 1.420012 7.186900 6.910808 5.689475 2.823406 1.412741 2.437958 0.000000 6.214503 10.514062 8.881905 9.601831 10.956948 9.254431 9.761461 6.909558 8.340460 4.361884 6.327612 1.517510 9.122026 8.651411 7.300984 3.858470 3.858241 2.555735 2.555141 0.000000 2.952089 5.799315 4.938293 4.823787 5.768093 4.709421 4.653869 2.173559 3.427429 2.388901 1.092739 3.948294 3.916964 3.416193 2.155113 2.845805 2.871589 3.595595 3.616118 5.256879 0.000000 5.035565 2.346589 3.921017 3.996659 2.462003 2.631520 2.715381 3.470326 2.172785 6.316715 3.917296 8.794638 1.093090 2.179765 3.450668 7.002469 7.025410 8.218143 8.237795 10.206670 5.010024 0.000000 5.014207 6.061004 6.137834 2.435793 3.983156 5.383519 2.702504 3.464521 3.906950 4.880483 2.179014 6.117236 3.435149 2.172298 1.093080 5.201897 5.234592 5.806041 5.835464 7.183992 2.502267 4.343023 0.000000 2.960327 6.720296 5.156052 7.477741 8.075850 5.527535 7.146832 3.674785 4.868773 2.177937 3.733359 3.458820 5.833728 5.833110 4.906561 1.095047 3.442452 2.182141 3.918437 4.736443 3.237666 6.785413 5.356418 0.000000 2.958809 6.745849 5.156379 7.538253 8.130341 5.546919 7.203588 3.704837 4.900960 2.178096 3.777404 3.458721 5.877081 5.885257 4.959533 3.442600 1.095028 3.918629 2.182100 4.735849 3.277782 6.827562 5.412523 4.345132 0.000000 5.008072 9.079464 7.500701 8.685932 9.789187 7.858944 8.683139 5.680928 7.024358 3.432480 5.270718 2.180206 7.843491 7.514014 6.297221 2.171425 3.919869 1.096277 3.434039 2.761384 4.362781 8.878409 6.360227 2.504535 5.014872 0.000000 5.006869 9.098254 7.500617 8.738560 9.834501 7.872423 8.730275 5.700389 7.046682 3.432322 5.302201 2.179996 7.875905 7.554836 6.338913 3.919648 2.171401 3.434052 1.096266 2.760463 4.392881 8.910760 6.408016 5.014667 2.504258 4.344151 0.000000 6.718375 10.911742 9.364881 9.638297 11.097625 9.672044 9.879612 7.281793 8.695854 4.883917 6.597571 2.180804 9.397241 8.842191 7.471403 4.619573 4.113791 3.433429 2.719289 1.103728 5.521933 10.483696 7.263017 5.573084 4.819426 3.761298 2.513633 0.000000 6.720526 10.903594 9.366829 9.603735 11.069679 9.666447 9.850113 7.271714 8.684400 4.885076 6.579094 2.181250 9.379084 8.817686 7.445623 4.119146 4.616791 2.726574 3.428796 1.103831 5.503270 10.465694 7.231444 4.827371 5.568309 2.526628 3.753174 1.787780 0.000000 6.647089 11.072095 9.288225 10.604857 11.863183 9.791936 10.697241 7.572636 9.001611 4.851906 7.147117 2.172064 9.888992 9.525061 8.211828 4.340397 4.347830 3.074409 3.084503 1.107257 6.109387 10.959245 8.174529 5.171809 5.182647 3.180893 3.198309 1.780042 1.779861 0.000000 0.4763781 0.1677436 0.1299503 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8757 LenP2D= 27825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1307.85784790610 -1307.44527256636 0.412575339742 -1301.36831273817 6.076959828190 -1308.01567021648 -6.647357478304 -1308.25932152182 -0.243651305343 -1308.32115353065 -0.061832008832 -1308.37238103640 -0.051227505744 -1308.40579096107 -0.033409924678 -1308.41076671129 -0.004975750219 -1308.41146071132 -0.000694000027 -1308.41151486527 -0.000054153953 -1308.41155315494 -0.000038289663 -1308.41155895866 -0.000005803726 -1308.41157534025 -0.000016381583 -1308.41157359947 0.000001740773 -1308.41157591941 -0.000002319941 -1308.41157590912 0.000000010290 -1308.41157611678 -0.000000207658 -1308.41157615022 -0.000000033435 -1308.41157615101 -0.000000000794 -1308.41157615108 -0.000000000071 -1308.41157615113 -0.000000000044 -1308.41157615111 0.000000000013 -1308.41157615 23 1.305064855369e+03 -6.254984393869e+03 2.050098350613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66225396e+00 -1.12091811e+00 -2.75822791e-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 29 30 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040449195 0.021809546 -0.003638003 -0.089790521 0.044641400 0.009379638 0.044725861 0.060841220 -0.003396686 0.012400225 -0.097302912 -0.002573312 -0.085261225 0.048558428 0.008871264 -0.004253574 -0.066559230 -0.000605106 0.058562605 0.040914771 -0.005043912 -0.008298443 0.002567964 0.000905081 -0.008378566 -0.015240580 0.000562663 0.007983380 -0.021424655 -0.001098751 0.008886785 -0.005391449 -0.000943858 0.003832297 -0.005307574 -0.000434772 -0.011353936 0.010660368 0.001248454 0.013705629 0.003064310 -0.001280613 -0.008834850 -0.013327454 0.000658490 0.000350629 -0.000020328 -0.009969976 0.002298125 -0.000344421 0.009688924 0.002026716 -0.000931928 -0.003811981 0.002795576 -0.001044541 0.003346375 0.011513847 -0.007205499 -0.001207658 -0.000567632 0.001534684 0.000065310 0.004720502 -0.002473280 -0.000471693 -0.000593754 0.003341337 0.000109686 -0.002665055 0.001619925 -0.001308013 -0.002327843 0.001557470 0.001861815 0.002019865 -0.001988184 -0.004193514 0.002780211 -0.002111613 0.003655559 0.000077702 -0.001056283 0.003769598 -0.000631057 -0.001039774 -0.003740195 0.003827307 0.001658281 -0.000404815 0.097302912 0.023389774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.46638488451 -1308.46643831523 -0.000053430724 -1308.46643790247 0.000000412760 -1308.46643856143 -0.000000658956 -1308.46643866016 -0.000000098736 -1308.46643886654 -0.000000206378 -1308.46643886678 -0.000000000241 -1308.46643886740 -0.000000000616 -1308.46643886767 -0.000000000276 -1308.46643886767 0.000000000008 -1308.46643887 10 1.303283633090e+03 -6.171208863118e+03 2.009406377481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139524 -18.816422 -18.813115 -18.811651 -18.811591 -14.225586 -14.223252 -10.005710 -10.002046 -9.996628 -9.967176 -9.964233 -9.962547 -9.958126 -9.948816 -9.941173 -9.941140 -9.934985 -9.934938 -9.915504 -7.739419 -5.762527 -5.756895 -5.749625 -1.124490 -1.121194 -0.969266 -0.966106 -0.855472 -0.817142 -0.789043 -0.768207 -0.741501 -0.707680 -0.707118 -0.675774 -0.656075 -0.624396 -0.592355 -0.580194 -0.550386 -0.545055 -0.515664 -0.490008 -0.485754 -0.482492 -0.480210 -0.479792 -0.457016 -0.446890 -0.446264 -0.439611 -0.435858 -0.427574 -0.404944 -0.398033 -0.391678 -0.383208 -0.369807 -0.366130 -0.356455 -0.340644 -0.329438 -0.320856 -0.309594 -0.288441 -0.280570 -0.277184 -0.272026 -0.267295 -0.258715 -0.253229 -0.249690 -0.245663 -0.237445 -0.152514 -0.150967 -0.080619 -0.078573 -0.069226 -0.060458 -0.009434 -0.004787 0.039171 0.057825 0.061998 0.069746 0.072455 0.088631 0.097338 0.112698 0.121959 0.125999 0.127474 0.131578 0.136100 0.138000 0.146408 0.148513 0.154755 0.170362 0.176491 0.178137 0.183458 0.193349 0.216625 0.225805 0.227306 0.234329 0.236460 0.260948 0.261471 0.268767 0.283400 0.288631 0.292954 0.295812 0.297473 0.304690 0.313827 0.320065 0.328232 0.330221 0.331559 0.346791 0.350997 0.352872 0.359242 0.361851 0.366780 0.372849 0.383317 0.398609 0.399379 0.412583 0.416608 0.428388 0.438430 0.441644 0.442198 0.470872 0.482325 0.487007 0.490730 0.505292 0.508452 0.521396 0.528337 0.545970 0.551782 0.567362 0.568831 0.585917 0.592391 0.600287 0.609368 0.613862 0.635266 0.650383 0.662409 0.663455 0.674624 0.683305 0.712544 0.718889 0.720812 0.730557 0.750095 0.762257 0.785027 0.801372 0.827523 0.839196 0.860121 0.880466 0.895304 0.911098 0.929274 0.931113 0.939068 0.957204 0.995037 1.008900 1.013057 1.031220 1.044485 1.060699 1.066131 1.097060 1.135344 1.138734 1.188763 1.240030 1.250299 1.281815 1.304027 1.338406 1.382999 1.427065 1.435834 1.535965 1.553758 1.723852 1.760742 5.123715 5.124792 5.290558 7.498434 22.210347 22.296957 22.498248 22.520912 22.533466 22.539817 22.589518 22.620820 22.630591 22.649307 22.654688 22.732659 22.752136 31.319115 31.344599 41.435059 41.440182 41.534762 41.554907 191.765988 121.095947 29.116474 29.116665 29.116609 29.116945 22.046614 22.046786 15.954278 15.955531 15.953982 15.952698 15.953884 15.955010 15.954039 15.956741 15.954504 15.955341 15.954750 15.955264 15.955963 18.394450 17.454518 17.463195 17.473147 2.490683 2.494980 2.810770 2.816192 1.613618 1.545744 1.856703 1.842671 1.737060 1.844234 1.610743 2.053302 1.774544 1.941571 1.596867 1.441598 1.569828 2.256831 2.112850 1.785488 1.647331 1.861871 1.645503 1.735583 2.168531 2.000170 1.295307 2.129565 1.244631 1.527994 1.185348 0.978593 1.572573 1.173518 1.468898 1.141638 1.506252 1.280122 1.343693 1.817443 1.420570 1.494742 2.404116 2.282168 2.330918 2.402477 1.147466 2.004713 2.585817 1.928270 1.866383 2.429071 2.475222 1.619035 1.557035 1.505398 2.025091 2.442015 2.260102 3.004313 1.967508 2.119995 2.943510 1.270759 1.162708 1.721848 1.168306 1.656739 1.345956 1.682769 1.267382 1.733060 2.358253 2.066585 1.283909 1.053661 2.656182 0.756200 1.809731 1.522469 2.115712 2.097525 1.275368 1.430587 1.162682 2.054513 1.304353 1.409573 1.349281 2.050516 1.517183 1.818359 1.442974 1.891510 1.606950 1.340976 2.087453 1.573037 1.379419 1.427186 1.854162 2.517796 2.288199 2.429201 1.742110 1.560377 2.119176 2.058250 2.058359 1.835369 1.863043 1.854455 2.492297 1.679420 2.233324 1.992845 2.004242 1.580654 2.393876 2.037055 1.961299 2.234810 2.589149 2.657948 2.222812 2.876154 2.309471 2.542357 2.537952 3.300758 2.531478 2.702723 2.068007 2.068361 2.709409 2.406205 2.531315 2.489848 2.605769 2.388807 2.523801 2.362906 2.374768 2.174365 2.590993 2.482937 2.367467 2.302504 2.554623 2.767041 2.788028 2.766209 2.772168 3.126162 2.803939 3.012045 2.744993 3.009038 3.043456 3.027796 2.903524 2.920295 2.629252 2.769353 3.062576 2.992894 2.540581 2.766732 2.707372 2.554924 2.764273 2.680267 3.950703 4.067787 3.036531 2.952893 4.855296 4.868938 5.351182 5.377515 13.840637 13.857907 13.868315 29.823784 57.410169 57.405974 57.410410 57.410255 57.405450 57.408389 57.401256 57.397919 57.383858 57.398992 57.395221 57.384529 57.382550 80.066852 80.066979 105.851877 105.851129 105.838819 105.837344 495.378080 1.303283633090D+03 PT4858.700S 2018-03-20T05:14:45.000+01:00 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 29 30 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.409997 -0.164477 -0.168587 -0.180582 -0.175684 0.022218 0.032283 -0.538073 0.516372 -0.240156 -0.043178 0.467481 -0.503679 0.415957 -0.414643 -0.232965 -0.232605 -0.383725 -0.386006 -0.817360 0.278758 0.328898 0.292150 0.261206 0.261180 0.245886 0.245956 0.229940 0.230004 0.243435 0.00000 -14.22559 -14.22325 -10.00571 -10.00205 -9.99663 -9.96718 -9.96423 -9.96255 -9.95813 -9.94882 -9.94117 -9.94114 -9.93498 -9.93494 -9.91550 -7.73942 -5.76253 -5.75689 -5.74962 -1.12449 -1.12119 -0.96927 -0.96611 -0.85547 -0.81714 -0.78904 -0.76821 -0.74150 -0.70768 -0.70712 -0.67577 -0.65607 -0.62440 -0.59236 -0.58019 -0.55039 -0.54506 -0.51566 -0.49001 -0.48575 -0.48249 -0.48021 -0.47979 -0.45702 -0.44689 -0.44626 -0.43961 -0.43586 -0.42757 -0.40494 -0.39803 -0.39168 -0.38321 -0.36981 -0.36613 -0.35645 -0.34064 -0.32944 -0.32086 -0.30959 -0.28844 -0.28057 -0.27718 -0.27203 -0.26729 -0.25872 -0.25323 -0.24969 -0.24566 -0.23745 -0.15251 -0.15097 -0.08062 -0.07857 -0.06923 -0.06046 -0.00943 -0.00479 0.03917 0.05782 0.06200 0.06975 0.07245 0.08863 0.09734 0.11270 0.12196 0.12600 0.12747 0.13158 0.13610 0.13800 0.14641 0.14851 0.15475 0.17036 0.17649 0.17814 0.18346 0.19335 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0.00067 -0.00040 -0.00747 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 0.74114 1.22718 0.98012 1.00490 1.10123 0.87939 1.78782 1.79591 1.80882 0.21214 0.21106 0.20897 0.56834 0.67063 0.83467 0.26282 0.47023 0.84191 1.13277 0.85881 0.99239 0.93188 0.91488 1.32523 1.04462 0.20313 0.42196 0.36715 1.13278 0.85879 0.99289 0.93798 1.05055 1.18442 1.04597 0.25557 0.35113 0.37598 1.13277 0.85882 0.99200 0.92978 1.35490 0.88690 1.04221 0.44315 0.19092 0.37189 1.13277 0.85881 0.99280 0.93055 0.96467 1.28157 1.03682 0.23085 0.40072 0.36590 1.15965 0.83047 0.89258 0.65178 0.94525 0.99666 0.97083 0.05729 0.17853 0.31091 1.15966 0.83047 0.89436 0.64340 0.98065 0.96510 0.96540 0.13248 0.09871 0.31104 1.17447 0.81388 0.74173 0.72332 0.87407 0.91990 0.76055 0.02501 0.17497 0.26547 1.17435 0.81392 0.76053 0.38941 0.92988 0.78394 0.86760 -0.37732 -0.06561 0.21072 1.17442 0.81395 0.73822 0.62411 0.83057 0.81347 0.93045 0.15017 0.14887 0.06071 1.17436 0.81404 0.75466 0.52471 0.96171 0.89306 0.76770 0.07486 -0.15910 0.22100 1.17446 0.81405 0.76155 0.39578 0.84515 0.79952 0.91524 0.00490 0.06984 -0.21938 1.17436 0.81395 0.75681 0.60166 0.97188 0.92110 0.72837 0.17809 0.16310 0.18525 1.17436 0.81399 0.76658 0.35759 0.84393 0.88984 0.85214 -0.14796 -0.21700 0.22547 1.17440 0.81399 0.75820 0.57787 0.90452 0.97711 0.72713 0.10706 0.17817 0.20485 1.17442 0.81404 0.75670 0.51935 0.86088 0.81399 0.92844 0.08302 0.14008 0.11859 1.17442 0.81404 0.75680 0.51988 0.85342 0.81319 0.93651 0.03978 0.13740 0.16523 1.17440 0.81406 0.75346 0.54839 0.85560 0.81914 0.93362 0.12712 0.18954 0.15203 1.17440 0.81406 0.75355 0.54813 0.85956 0.81936 0.92931 0.15894 0.19177 0.12004 1.17419 0.81433 0.72355 0.73266 0.89139 0.90502 0.93863 0.17262 0.19707 0.24873 0.50893 0.21296 0.49524 0.16585 0.50492 0.19952 0.51297 0.22494 0.51295 0.22520 0.51448 0.24351 0.51450 0.24356 0.50932 0.26057 0.50918 0.26054 0.50532 0.24985 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 30 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.392728 -0.192815 -0.186062 -0.203335 -0.195462 0.006042 0.018738 -0.473353 0.512563 -0.284937 -0.026998 0.438894 -0.494563 0.441056 -0.423283 -0.209522 -0.210680 -0.367361 -0.369134 -0.798199 0.278111 0.338911 0.295561 0.262084 0.261848 0.242012 0.241938 0.230108 0.230278 0.244830 0.00000 3.29945055e+00 -1.23692515e+00 -3.35550836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3864 -3.1439 -0.8529 8.9968 -130.7181 -145.0607 -114.4671 -12.0963 1.4232 0.6706 -0.6361 -14.9787 15.6148 -12.0963 1.4232 0.6706 226.0256 -86.6468 -5.8369 70.9071 -21.7344 -20.7576 9.7918 -14.5186 -8.9997 2.1441 -7616.6951 -2736.4494 -407.1061 -214.2698 382.6874 222.9659 -49.5531 311.7837 -36.2473 -1849.4727 -1209.0341 -457.5892 19.6649 135.1456 55.1992 0 -1308.4664389 9.469E-9 2.482E-5 -0.4729385,-11.136314,11.6092526,-8.9932782,1.0581339,0.4985665 C01 [X(C13H10N2O4S1)] 3.2994505 -1.2369252 -0.3355508 @ -0.000021661 -0.000007049 0.000017358 0.000010486 0.000010566 0.000017929 0.000094853 0.000078825 0.000020206 -0.000003645 0.000002940 -0.000014138 0.000005394 -0.000001648 -0.000010495 -0.000085996 -0.000094033 -0.000026321 -0.000025400 -0.000011071 0.000040513 0.000038166 0.000033165 -0.000010252 0.000005726 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AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000275683 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16480.inp" -scrdir="/scratch/" chk=000275683-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 000275683 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000283 0.000052 0.066955 0.017418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.771391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.0524381989 228 532 228 75 75 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 30 30 30 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 0 280.21509999999984 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495894 0.000000 2.667456 2.280668 0.000000 6.839544 6.262130 7.159195 0.000000 6.859319 4.780947 6.297737 2.284673 0.000000 3.206722 1.289668 1.295628 6.073233 5.037487 0.000000 6.150947 5.012787 6.091635 1.292650 1.290417 4.933742 0.000000 1.828255 3.696223 2.837050 5.050183 5.062009 2.545909 4.322782 0.000000 2.862830 2.383047 2.374173 4.791338 4.181458 1.478734 3.773179 1.432305 0.000000 1.857859 6.220600 4.523639 7.117999 7.700302 4.940312 6.746250 2.847010 4.233223 0.000000 2.835366 4.816295 4.255490 4.174748 4.803878 3.814414 3.779427 1.424476 2.433852 2.977411 0.000000 4.698679 9.009672 7.366108 8.552580 9.712996 7.744880 8.567815 5.437785 6.870007 2.844609 4.976458 0.000000 4.181510 2.719309 3.620825 3.637632 2.771529 2.450789 2.484531 2.486540 1.410616 5.309495 2.824251 7.720857 0.000000 4.671623 4.120095 4.789658 2.372344 2.377152 3.742638 1.479354 2.843433 2.419240 5.340013 2.427208 7.363930 1.400790 0.000000 4.150416 5.001705 5.059661 2.775874 3.656389 4.291210 2.501045 2.469715 2.814066 4.353257 1.399523 6.071770 2.454336 1.415338 0.000000 2.838169 7.008281 5.367901 7.485752 8.232504 5.757760 7.227645 3.655758 5.008955 1.413251 3.567684 2.467212 5.987522 5.894468 4.824208 0.000000 2.837011 7.021908 5.367822 7.519927 8.262647 5.768049 7.259328 3.672666 5.026462 1.413177 3.593681 2.467278 6.011269 5.923576 4.854648 2.451451 0.000000 4.153855 8.375122 6.748916 8.189989 9.222830 7.124306 8.122611 4.894291 6.289238 2.442082 4.532504 1.420217 7.166955 6.885767 5.663418 1.412629 2.823615 0.000000 4.153073 8.386590 6.748898 8.221358 9.249863 7.132685 8.150932 4.907000 6.303265 2.441984 4.553084 1.420012 7.186901 6.910808 5.689475 2.823406 1.412741 2.437957 0.000000 6.214503 10.514062 8.881904 9.601831 10.956948 9.254431 9.761461 6.909558 8.340460 4.361884 6.327611 1.517510 9.122026 8.651410 7.300984 3.858471 3.858241 2.555735 2.555141 0.000000 2.952089 5.799315 4.938293 4.823787 5.768092 4.709421 4.653868 2.173559 3.427428 2.388901 1.092738 3.948294 3.916964 3.416192 2.155112 2.845806 2.871589 3.595595 3.616118 5.256879 0.000000 5.035564 2.346588 3.921017 3.996659 2.462004 2.631519 2.715381 3.470326 2.172785 6.316716 3.917297 8.794638 1.093090 2.179765 3.450668 7.002469 7.025410 8.218143 8.237795 10.206670 5.010024 0.000000 5.014207 6.061004 6.137834 2.435793 3.983156 5.383519 2.702504 3.464521 3.906950 4.880484 2.179014 6.117236 3.435149 2.172298 1.093080 5.201897 5.234592 5.806041 5.835464 7.183992 2.502267 4.343023 0.000000 2.960327 6.720296 5.156052 7.477741 8.075850 5.527534 7.146832 3.674784 4.868773 2.177936 3.733359 3.458819 5.833728 5.833110 4.906561 1.095047 3.442451 2.182141 3.918436 4.736443 3.237666 6.785412 5.356418 0.000000 2.958809 6.745849 5.156379 7.538253 8.130341 5.546918 7.203588 3.704837 4.900959 2.178096 3.777404 3.458721 5.877082 5.885257 4.959532 3.442601 1.095029 3.918629 2.182100 4.735849 3.277783 6.827562 5.412523 4.345132 0.000000 5.008073 9.079465 7.500701 8.685933 9.789188 7.858945 8.683139 5.680928 7.024358 3.432480 5.270719 2.180206 7.843492 7.514014 6.297222 2.171425 3.919869 1.096277 3.434039 2.761384 4.362782 8.878410 6.360227 2.504536 5.014873 0.000000 5.006870 9.098255 7.500618 8.738561 9.834502 7.872423 8.730275 5.700390 7.046683 3.432322 5.302201 2.179997 7.875906 7.554836 6.338914 3.919649 2.171402 3.434052 1.096267 2.760463 4.392882 8.910761 6.408017 5.014667 2.504259 4.344152 0.000000 6.718375 10.911741 9.364880 9.638297 11.097625 9.672043 9.879611 7.281792 8.695853 4.883917 6.597570 2.180803 9.397241 8.842190 7.471403 4.619572 4.113791 3.433428 2.719289 1.103727 5.521932 10.483696 7.263017 5.573083 4.819427 3.761297 2.513632 0.000000 6.720526 10.903594 9.366829 9.603735 11.069680 9.666447 9.850113 7.271714 8.684400 4.885076 6.579094 2.181250 9.379084 8.817686 7.445624 4.119146 4.616791 2.726574 3.428795 1.103830 5.503270 10.465694 7.231444 4.827371 5.568309 2.526628 3.753174 1.787779 0.000000 6.647089 11.072095 9.288225 10.604858 11.863184 9.791936 10.697241 7.572637 9.001611 4.851906 7.147117 2.172064 9.888992 9.525061 8.211828 4.340398 4.347830 3.074410 3.084503 1.107258 6.109388 10.959246 8.174529 5.171809 5.182647 3.180893 3.198309 1.780042 1.779861 0.000000 C13H10N2O4S 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 0 280.21509999999984 AuxInfo=1/0/N:20,18,19,15,16,17,11,13,12,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s1;s8;;s9;s7s13;s11s14;s10;s10;s12s16;s12s17;s12;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4763781 0.1677436 0.1299503 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= 10440 NPrTT= 53750 LenC2= 8757 LenP2D= 27825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1307.87557562717 -1307.66571845164 0.209857175525 -1308.14726368394 -0.481545232303 -1304.40885340022 3.738410283722 -1307.78564914926 -3.376795749039 -1308.39313178126 -0.607482632000 -1308.37918645715 0.013945324115 -1308.35194231462 0.027244142524 -1308.45499274508 -0.103050430462 -1308.46348777213 -0.008495027041 -1308.46627091061 -0.002783138482 -1308.46651726042 -0.000246349810 -1308.46652717951 -0.000009919097 -1308.46652907903 -0.000001899513 -1308.46643006279 0.000099016236 -1308.46643020628 -0.000000143489 -1308.46642965527 0.000000551014 -1308.46643027595 -0.000000620682 -1308.46643052465 -0.000000248700 -1308.46643052866 -0.000000004008 -1308.46643052885 -0.000000000191 -1308.46643052921 -0.000000000367 -1308.46643052924 -0.000000000030 -1308.46643052926 -0.000000000013 -1308.46643053 24 1.303283634613e+03 -6.171208723619e+03 2.009406220278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788197. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 1.10D+03 1.83D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 1.71D+03 1.21D+01. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 6.19D+00 2.66D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 5.78D-03 7.83D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 1.38D-06 1.50D-04. 27 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 1.22D-10 9.74D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 5.80D-14 2.51D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 1.08D-09 XBig12= 2.24D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.837 5.772 207.525 0.392 -0.322 114.105 669.640 3.559 509.782 1.533 -0.945 221.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2024.400S 2018-03-20T05:23:25.000+01:00 -88.13951 -18.81643 -18.81312 -18.81166 -18.81159 -14.22559 -14.22326 -10.00572 -10.00205 -9.99664 -9.96719 -9.96424 -9.96254 -9.95814 -9.94881 -9.94117 -9.94114 -9.93498 -9.93493 -9.91550 -7.73941 -5.76251 -5.75689 -5.74961 -1.12449 -1.12120 -0.96927 -0.96611 -0.85548 -0.81714 -0.78905 -0.76821 -0.74150 -0.70768 -0.70712 -0.67578 -0.65608 -0.62440 -0.59236 -0.58019 -0.55038 -0.54506 -0.51567 -0.49001 -0.48576 -0.48250 -0.48021 -0.47980 -0.45702 -0.44689 -0.44626 -0.43961 -0.43586 -0.42757 -0.40494 -0.39803 -0.39168 -0.38322 -0.36981 -0.36613 -0.35645 -0.34064 -0.32944 -0.32085 -0.30959 -0.28844 -0.28057 -0.27719 -0.27203 -0.26730 -0.25872 -0.25323 -0.24969 -0.24567 -0.23744 -0.15252 -0.15097 -0.08063 -0.07857 -0.06923 -0.06046 -0.00943 -0.00479 0.03916 0.05782 0.06200 0.06974 0.07247 0.08864 0.09734 0.11270 0.12195 0.12600 0.12747 0.13158 0.13610 0.13799 0.14640 0.14852 0.15477 0.17035 0.17649 0.17813 0.18347 0.19336 0.21662 0.22567 0.22732 0.23433 0.23645 0.26092 0.26147 0.26875 0.28340 0.28861 0.29299 0.29582 0.29750 0.30468 0.31380 0.32007 0.32822 0.33026 0.33153 0.34664 0.35100 0.35285 0.35925 0.36184 0.36680 0.37286 0.38335 0.39860 0.39939 0.41259 0.41663 0.42840 0.43843 0.44163 0.44217 0.47087 0.48234 0.48701 0.49073 0.50526 0.50843 0.52140 0.52833 0.54597 0.55178 0.56737 0.56883 0.58590 0.59240 0.60029 0.60938 0.61391 0.63521 0.65038 0.66241 0.66345 0.67462 0.68330 0.71260 0.71887 0.72080 0.73056 0.75012 0.76228 0.78501 0.80137 0.82752 0.83922 0.86012 0.88047 0.89529 0.91109 0.92929 0.93112 0.93908 0.95721 0.99502 1.00889 1.01305 1.03123 1.04450 1.06070 1.06613 1.09700 1.13535 1.13874 1.18880 1.24003 1.25032 1.28175 1.30403 1.33839 1.38300 1.42704 1.43583 1.53594 1.55379 1.72386 1.76076 5.12375 5.12482 5.29060 7.49846 22.21034 22.29696 22.49825 22.52090 22.53345 22.53982 22.58952 22.62081 22.63059 22.64930 22.65469 22.73265 22.75214 31.31911 31.34459 41.43505 41.44018 41.53476 41.55490 191.76600 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 30 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.392463 -0.192805 -0.186040 -0.203340 -0.195454 0.006035 0.018777 -0.472899 0.512570 -0.284719 -0.027323 0.438937 -0.494557 0.440854 -0.423130 -0.209604 -0.210695 -0.367419 -0.369187 -0.798193 0.278202 0.338926 0.295525 0.262059 0.261837 0.242031 0.241957 0.230105 0.230268 0.244817 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 18 19 20 S O O O O N N C C C C C C C C C C C C C 0.392463 -0.192805 -0.186040 -0.203340 -0.195454 0.006035 0.018777 -0.472899 0.512570 -0.284719 0.250879 0.438937 -0.155631 0.440854 -0.127605 0.052455 0.051142 -0.125387 -0.127230 -0.093003 0.00000 -3.41057326e+00 -9.46326284e-01 -2.68694563e-03 3.18837186e+02 5.77162377e+00 2.07525268e+02 3.92336446e-01 -3.22446818e-01 1.14105201e+02 -8.5007 -3.4315 0.0011 0.0013 0.0020 5.7614 16.9034 30.9618 39.1733 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 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|A|A|A 16.7077 30.8144 39.1606 40.4627 54.2246 73.4589 90.2297 129.9699 159.9067 162.5453 168.3085 242.0700 276.2493 281.8339 305.7414 339.5322 350.1612 359.7168 397.9860 404.9593 438.5589 477.0382 504.4631 506.2776 532.9400 586.2704 605.2468 629.8679 650.0386 657.2493 692.1429 714.1467 714.9757 739.3064 756.9050 786.5371 826.2494 848.2516 856.7100 869.3118 959.8664 974.2615 978.8852 988.4518 1000.3273 1001.9382 1026.7869 1048.4964 1068.0084 1083.1081 1117.2201 1117.8640 1147.5791 1189.2832 1194.9113 1213.2543 1220.9146 1249.7619 1296.5378 1351.5690 1363.0026 1363.0863 1386.4029 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