Gaussian 09 GINC-KIMIK2031 CBGUSER 000240689 EM64L-G09RevD.01 22-Jan-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 160.1311 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21758.inp" -scrdir="/scratch/" chk=000240689.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240689 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 14 4 5 4 8 9 10 7 8 11 9 12 15 16 13 17 18 19 20 21 22 23 24 25 26 27 1.4088 1.4257 0.9999 1.4122 1.3443 1.4368 1.4028 1.4055 1.4902 1.4353 1.3903 1.4961 1.3888 1.4966 1.0847 1.0887 1.5261 1.1106 1.1168 1.0996 1.0973 1.0995 1.0981 1.0989 1.0989 1.0993 1.0967 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 1 1 4 2 2 3 1 1 2 7 7 8 6 6 9 3 3 6 4 4 7 5 5 5 13 13 17 6 6 6 19 19 20 7 7 7 22 22 23 10 10 10 25 25 26 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 14 14 5 4 8 8 3 9 9 2 10 10 8 11 11 9 12 12 6 15 15 7 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.5195 126.1073 127.3461 106.2097 105.7763 132.5566 121.6666 109.6481 130.5825 119.7695 111.8448 121.9094 126.2414 121.1478 119.7129 119.1392 121.0696 119.7052 119.2252 117.6983 120.7207 121.581 118.6482 119.2973 122.0545 111.9621 110.1575 108.6006 110.7092 109.7308 105.4531 111.185 112.7513 111.1929 107.0474 107.3282 107.051 112.4556 111.3052 111.3086 106.9525 106.9537 107.5894 111.1285 110.9912 112.3001 107.2289 107.3558 107.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 14 14 3 3 14 14 5 5 4 4 1 1 8 8 1 1 4 4 2 2 3 3 1 1 1 2 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 6 9 9 9 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 8 4 8 2 10 2 10 3 9 1 10 2 9 2 9 6 15 6 15 7 16 7 16 13 17 18 13 17 18 9 12 9 12 3 15 3 15 19 20 21 19 20 21 4 16 4 16 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 0.3644 -179.8847 178.5825 -1.6666 -0.4134 -179.6965 -178.6025 2.1144 -0.0327 -179.9896 0.2742 179.5197 -0.2153 179.747 -179.9997 -0.0374 -179.7086 0.2704 0.0098 179.9888 179.9974 -0.0136 0.0441 -179.9669 -67.0441 56.612 171.6374 113.781 -122.563 -7.5376 -0.0021 179.9928 -179.9987 -0.0039 0.0098 -179.969 -179.9935 0.0277 59.8031 -179.9669 -59.7267 -120.1936 0.0363 120.2766 -0.0253 179.986 179.9798 -0.0089 179.992 -60.0192 59.9993 -0.013 119.9757 -120.0057 -56.3151 -175.5492 63.9596 -179.6606 61.1053 -59.3859 64.3495 -54.8846 -175.3758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5259 LenP2D= 18004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00734 0.00813 0.00821 0.01358 0.01413 0.01462 0.01510 0.01684 0.01750 0.01807 0.01896 0.02129 0.02134 0.02137 0.04083 0.04473 0.05453 0.05498 0.05642 0.07142 0.07151 0.07179 0.07183 0.09625 0.12502 0.15013 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16046 0.16232 0.21077 0.22150 0.23322 0.24035 0.24759 0.25000 0.25003 0.25164 0.26265 0.29945 0.31873 0.32521 0.32770 0.33112 0.33502 0.33732 0.33736 0.33774 0.33800 0.33831 0.33929 0.34047 0.34122 0.34304 0.34973 0.35387 0.35656 0.38456 0.40102 0.41504 0.42085 0.43797 0.44537 0.46441 0.47998 0.49058 0.53289 RFO step: Lambda=-1.13518157D-06. 1 2 3 0.00198636 0.00000257 0.00000000 0.00000212 0.00000075 0.00000075 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 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 2.65352 2.65954 1.92387 2.67868 2.54174 2.70852 2.66100 2.66764 2.83987 2.72519 2.67247 2.87141 2.66888 2.87226 2.07099 2.06902 2.93348 2.09491 2.08377 2.09243 2.08537 2.09255 2.08446 2.09283 2.09298 2.08590 2.08741 2.09031 1.88200 2.20813 2.19305 1.83803 1.82542 2.32831 2.12943 1.92640 2.27159 2.08519 1.95293 2.13825 2.19193 2.10381 2.09356 2.08582 2.10057 2.09330 2.08931 2.06232 2.12858 2.09228 2.08504 2.09148 2.10667 1.98041 1.92185 1.86087 1.91011 1.91643 1.87058 1.94767 1.94279 1.94842 1.88051 1.86003 1.88044 1.93713 1.95092 1.95111 1.87991 1.87970 1.86115 1.92957 1.92546 1.95412 1.89019 1.88330 1.87911 -0.00095 3.13526 3.13634 -0.01064 0.00277 3.13165 -3.13457 -0.00569 0.00266 -3.13716 -0.00330 -3.13171 -0.00103 3.13900 -3.13801 0.00202 -3.13701 0.00387 -0.00156 3.13932 3.13862 -0.00284 -0.00105 3.14066 -1.13488 1.01282 3.03645 1.99221 -2.14328 -0.11965 0.00073 -3.14103 -3.13963 0.00181 0.00018 -3.14071 3.14054 -0.00035 1.03655 3.13821 -1.04289 -2.10381 -0.00216 2.09993 -0.00027 3.14119 3.14148 -0.00024 -3.13821 -1.03900 1.04590 0.00322 2.10244 -2.09585 -1.00146 -3.09178 1.09903 3.12759 1.03727 -1.05510 1.07885 -1.01147 -3.10384 -0.00004 0.00018 0.00003 -0.00010 -0.00007 0.00000 0.00013 0.00013 -0.00012 0.00009 0.00008 0.00001 0.00009 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00012 -0.00005 0.00018 -0.00002 0.00005 -0.00007 0.00002 0.00004 0.00002 -0.00006 0.00006 0.00001 -0.00007 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00003 -0.00012 0.00009 0.00006 -0.00010 0.00004 0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00007 0.00005 0.00008 0.00003 -0.00008 -0.00002 -0.00007 0.00009 0.00005 0.00003 -0.00009 -0.00008 -0.00002 0.00001 0.00013 0.00005 -0.00008 -0.00004 -0.00007 0.00006 0.00007 0.00000 0.00001 -0.00013 -0.00007 -0.00007 -0.00001 -0.00009 -0.00007 0.00013 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00007 0.00012 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00008 0.00046 0.00006 -0.00013 -0.00031 -0.00019 0.00024 0.00018 -0.00001 0.00029 -0.00010 -0.00007 -0.00007 -0.00004 0.00006 0.00003 -0.00024 0.00004 0.00003 0.00005 0.00007 0.00004 0.00007 0.00005 0.00004 0.00009 0.00006 0.00006 -0.00008 -0.00019 0.00026 0.00023 0.00008 -0.00007 0.00000 -0.00004 0.00007 -0.00003 -0.00019 -0.00044 0.00065 -0.00007 -0.00011 0.00018 -0.00004 -0.00011 0.00015 0.00007 -0.00039 0.00032 0.00008 -0.00029 0.00022 0.00010 -0.00026 0.00023 0.00026 0.00011 -0.00048 0.00013 0.00009 0.00013 -0.00016 -0.00007 -0.00015 0.00009 0.00014 0.00013 -0.00018 -0.00018 -0.00003 0.00002 0.00034 0.00015 -0.00029 -0.00015 -0.00011 0.00066 0.00079 -0.00113 -0.00100 -0.00200 -0.00071 -0.00022 0.00107 -0.00196 -0.00122 0.00241 0.00108 0.00079 0.00014 0.00067 0.00002 -0.00021 -0.00010 -0.00006 0.00005 -0.00079 -0.00051 0.00000 0.00028 -0.00186 -0.00165 -0.00222 -0.00040 -0.00019 -0.00076 -0.00003 -0.00022 0.00003 -0.00016 0.00006 -0.00004 0.00000 -0.00011 0.00022 0.00017 0.00013 0.00028 0.00023 0.00019 0.00000 -0.00028 0.00019 -0.00009 -0.00010 -0.00018 -0.00002 -0.00028 -0.00036 -0.00021 0.00095 0.00107 0.00088 0.00102 0.00115 0.00095 0.00139 0.00151 0.00131 0.00002 -0.00010 -0.00006 -0.00010 0.00026 0.00022 -0.00003 0.00002 -0.00034 -0.00016 0.00022 0.00008 0.00021 0.00015 -0.00013 -0.00008 0.00017 0.00002 0.00001 -0.00008 -0.00009 -0.00006 -0.00008 -0.00009 -0.00007 -0.00005 -0.00004 -0.00012 -0.00038 -0.00021 0.00059 -0.00043 0.00014 -0.00019 0.00005 0.00014 0.00003 -0.00017 0.00053 0.00051 -0.00103 -0.00003 0.00010 -0.00007 -0.00002 0.00011 -0.00009 0.00004 -0.00018 0.00014 0.00013 -0.00019 0.00006 0.00007 0.00052 -0.00046 0.00009 0.00019 -0.00045 0.00014 0.00031 0.00005 -0.00030 0.00006 -0.00030 0.00037 0.00012 0.00008 -0.00034 -0.00035 0.00008 -0.00008 0.00036 0.00015 -0.00026 -0.00015 -0.00004 0.00168 0.00138 0.00215 0.00186 -0.00143 -0.00064 -0.00190 -0.00111 0.00060 -0.00042 0.00050 -0.00033 -0.00143 -0.00054 -0.00118 -0.00029 0.00056 0.00026 0.00023 -0.00007 0.00125 0.00080 0.00016 -0.00029 0.00364 0.00420 0.00368 0.00455 0.00512 0.00459 -0.00007 0.00011 0.00000 0.00018 -0.00005 0.00025 -0.00012 0.00018 -0.00055 -0.00062 -0.00076 -0.00048 -0.00055 -0.00069 0.00002 0.00047 -0.00016 0.00029 0.00051 0.00041 0.00065 0.00069 0.00059 0.00082 -0.00068 -0.00054 -0.00083 -0.00148 -0.00133 -0.00162 -0.00109 -0.00095 -0.00124 -0.00006 0.00036 0.00000 -0.00023 -0.00005 0.00003 0.00021 0.00021 -0.00035 0.00013 0.00012 0.00001 0.00013 0.00011 -0.00008 -0.00005 -0.00006 0.00007 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00004 0.00003 -0.00006 -0.00045 -0.00040 0.00085 -0.00020 0.00021 -0.00026 0.00005 0.00011 0.00010 -0.00020 0.00033 0.00007 -0.00038 -0.00010 0.00000 0.00011 -0.00005 -0.00001 0.00006 0.00011 -0.00057 0.00046 0.00021 -0.00048 0.00028 0.00017 0.00026 -0.00024 0.00035 0.00030 -0.00093 0.00027 0.00041 0.00018 -0.00046 -0.00001 -0.00046 0.00046 0.00026 0.00021 -0.00052 -0.00053 0.00005 -0.00005 0.00070 0.00030 -0.00055 -0.00030 -0.00015 0.00234 0.00218 0.00102 0.00086 -0.00343 -0.00135 -0.00212 -0.00004 -0.00136 -0.00164 0.00291 0.00075 -0.00065 -0.00040 -0.00051 -0.00026 0.00036 0.00016 0.00017 -0.00002 0.00046 0.00029 0.00016 -0.00001 0.00178 0.00255 0.00145 0.00415 0.00493 0.00383 -0.00011 -0.00011 0.00003 0.00002 0.00001 0.00020 -0.00012 0.00007 -0.00033 -0.00045 -0.00063 -0.00020 -0.00032 -0.00049 0.00002 0.00019 0.00002 0.00019 0.00041 0.00023 0.00062 0.00040 0.00023 0.00062 0.00027 0.00053 0.00005 -0.00045 -0.00019 -0.00067 0.00030 0.00056 0.00007 2.65346 2.65991 1.92387 2.67845 2.54169 2.70855 2.66121 2.66785 2.83952 2.72532 2.67259 2.87142 2.66901 2.87237 2.07091 2.06897 2.93341 2.09497 2.08381 2.09240 2.08535 2.09253 2.08446 2.09279 2.09294 2.08593 2.08744 2.09025 1.88155 2.20773 2.19389 1.83783 1.82564 2.32805 2.12948 1.92651 2.27169 2.08499 1.95326 2.13832 2.19155 2.10370 2.09355 2.08593 2.10052 2.09330 2.08937 2.06243 2.12801 2.09274 2.08524 2.09099 2.10695 1.98058 1.92211 1.86063 1.91046 1.91674 1.86965 1.94795 1.94319 1.94860 1.88005 1.86002 1.87999 1.93759 1.95118 1.95132 1.87938 1.87917 1.86120 1.92952 1.92615 1.95441 1.88964 1.88300 1.87896 0.00139 3.13744 3.13736 -0.00978 -0.00066 3.13030 -3.13669 -0.00573 0.00130 -3.13880 -0.00039 -3.13096 -0.00167 3.13860 -3.13852 0.00176 -3.13665 0.00403 -0.00138 3.13930 3.13908 -0.00255 -0.00089 3.14066 -1.13310 1.01537 3.03791 1.99636 -2.13835 -0.11582 0.00062 -3.14114 -3.13960 0.00183 0.00020 -3.14050 3.14042 -0.00028 1.03622 3.13776 -1.04352 -2.10401 -0.00247 2.09944 -0.00025 3.14138 3.14150 -0.00005 -3.13780 -1.03876 1.04652 0.00362 2.10267 -2.09524 -1.00119 -3.09125 1.09908 3.12713 1.03708 -1.05578 1.07914 -1.01092 -3.10377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000055 0.008516 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.902054e-06 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 14 4 5 4 8 9 10 7 8 11 9 12 15 16 13 17 18 19 20 21 22 23 24 25 26 27 1.4042 1.4074 1.0181 1.4175 1.345 1.4333 1.4081 1.4117 1.5028 1.4421 1.4142 1.5195 1.4123 1.5199 1.0959 1.0949 1.5523 1.1086 1.1027 1.1073 1.1035 1.1073 1.1031 1.1075 1.1076 1.1038 1.1046 1.1061 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 5 4 1 1 4 2 2 3 1 1 2 7 7 8 6 6 9 3 3 6 4 4 7 5 5 5 13 13 17 6 6 6 19 19 20 7 7 7 22 22 23 10 10 10 25 25 26 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 14 14 5 4 8 8 3 9 9 2 10 10 8 11 11 9 12 12 6 15 15 7 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.8305 126.5168 125.6522 105.3111 104.5891 133.4026 122.0076 110.3746 130.1525 119.4729 111.8944 122.5128 125.5884 120.5392 119.9519 119.5089 120.354 119.9375 119.7085 118.1624 121.9587 119.8788 119.4639 119.833 120.7031 113.4689 110.1137 106.6198 109.4415 109.8035 107.1763 111.5935 111.3134 111.6363 107.7451 106.5719 107.7415 110.9896 111.7795 111.7901 107.7107 107.6986 106.6359 110.5563 110.3205 111.9627 108.2997 107.9053 107.6648 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 14 14 3 3 14 14 5 5 4 4 1 1 8 8 1 1 4 4 2 2 3 3 1 1 1 2 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 6 9 9 9 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 8 4 8 2 10 2 10 3 9 1 10 2 9 2 9 6 15 6 15 7 16 7 16 13 17 18 13 17 18 9 12 9 12 3 15 3 15 19 20 21 19 20 21 4 16 4 16 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -0.0544 179.6371 179.6991 -0.6094 0.1587 179.4302 -179.5975 -0.3259 0.1523 -179.7458 -0.1891 -179.4338 -0.059 179.8516 -179.7947 0.1159 -179.7372 0.2217 -0.0893 179.8697 179.8299 -0.1629 -0.0604 179.9468 -65.0236 58.0303 173.9758 114.1452 -122.8008 -6.8553 0.0417 -179.9676 -179.8873 0.1035 0.0105 -179.9493 179.9398 -0.0201 59.3902 179.8062 -59.7531 -120.5395 -0.1235 120.3172 -0.0157 179.977 179.9935 -0.0138 -179.8063 -59.5301 59.9256 0.1845 120.4608 -120.0835 -57.3797 -177.1462 62.9699 179.1975 59.431 -60.453 61.8133 -57.9532 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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|-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 0 160.1311 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294806 0.000000 1.408773 2.328779 0.000000 2.269285 1.412209 1.436792 0.000000 1.425700 1.344322 2.271444 2.204872 0.000000 3.762727 4.195493 2.390403 2.803354 4.587149 0.000000 4.163376 3.766982 2.784836 2.403265 4.558260 1.435335 0.000000 2.574040 3.658227 1.402816 2.479616 3.659853 1.390328 2.461224 0.000000 3.601782 2.559722 2.458673 1.405488 3.586278 2.458928 1.388771 2.871195 0.000000 2.549378 2.529143 3.697874 3.661289 1.490201 6.056380 6.040078 5.045089 5.005483 0.000000 5.054376 5.690413 3.764900 4.299246 6.017918 1.496134 2.535231 2.489414 3.816798 7.462625 0.000000 5.657601 5.044584 4.281187 3.775103 5.973575 2.535495 1.496551 3.819195 2.489548 7.436171 2.918499 0.000000 3.170708 3.545613 4.382940 4.535595 2.500140 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-0.84687 0.45985 0.11910 -0.70708 -0.93837 -0.05838 -1.47967 -0.06988 -0.50067 0.30676 0.15877 -0.00680 0.24379 0.09387 -0.27450 -0.19553 0.25632 0.05313 0.12854 0.54878 -0.05902 0.08467 -0.21013 0.02048 0.21460 -0.03329 0.24888 -0.41412 -0.22649 0.01321 0.02426 0.02967 0.00774 0.65949 0.45232 0.07874 0.11334 0.10754 -0.26316 0.29878 0.17815 -0.32823 0.50615 -0.24358 -0.13295 -0.17760 0.25052 -0.07664 0.15479 0.21681 0.01636 0.25170 0.03292 -0.57402 -0.32776 -0.36028 0.05963 0.69527 -0.77431 0.72378 -0.45428 0.14002 0.12929 -0.00213 -0.33230 -0.20246 -1.39441 0.66864 -1.09565 -0.74290 -0.20217 -1.01679 -0.05078 0.23822 0.88042 -0.47080 -0.16649 -0.16228 0.12240 0.01715 0.13028 0.05995 -0.32364 -0.04425 -0.03029 -0.03577 -0.13493 0.01762 0.02515 0.06413 -0.00915 -0.01246 0.00247 0.00943 0.01148 -0.03085 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15915 0.83110 0.82671 0.74131 0.97436 0.99417 1.15138 0.14085 0.17317 0.47511 1.15981 0.83027 0.88849 0.75756 0.91670 1.10731 0.88711 -0.04829 0.26110 0.29628 1.17431 0.81396 0.75954 0.29268 0.84016 0.92595 0.83520 -0.08828 -0.05483 0.20627 1.17432 0.81393 0.76046 0.40033 0.88946 0.89044 0.82778 -0.03597 0.07953 0.22523 1.17446 0.81407 0.77707 0.30365 0.92134 0.79636 0.80891 -0.11858 0.11518 0.21372 1.17435 0.81394 0.75491 0.37903 0.90929 0.90905 0.78049 -0.10128 -0.23521 0.20284 1.17434 0.81394 0.75337 0.37760 0.91268 0.90442 0.78721 -0.06971 -0.25532 0.21115 1.17428 0.81403 0.74346 0.53709 0.91134 0.93607 0.81141 0.16926 0.24276 0.26784 1.17432 0.81397 0.74916 0.55514 0.91783 0.94666 0.77821 0.17597 0.23175 0.24455 1.17420 0.81425 0.72094 0.65254 0.86037 0.94396 0.89310 0.11858 0.21568 0.10481 1.17416 0.81427 0.72352 0.72993 0.90548 0.91963 0.92410 0.18572 0.23025 0.22883 1.17416 0.81427 0.72349 0.72956 0.90314 0.92239 0.92330 0.18398 0.23721 0.22506 1.17423 0.81437 0.72817 0.66743 0.91774 0.91942 0.88172 0.21861 0.21218 0.14856 0.50026 0.20413 0.52121 0.23526 0.51693 0.22465 0.50994 0.27440 0.50393 0.24554 0.51157 0.26259 0.51534 0.25277 0.51161 0.26264 0.51451 0.24690 0.51224 0.26527 0.51226 0.26534 0.51116 0.24629 0.51412 0.25484 0.51634 0.28219 0.4540 3.4031 -0.3405 3.4501 -63.9207 -74.1375 -81.0164 6.6548 0.3947 0.4517 9.1042 -1.1126 -7.9915 6.6548 0.3947 0.4517 22.2142 18.8513 4.6062 -4.6760 8.3676 2.8109 1.4305 0.3154 0.5393 2.4011 -3179.3267 -604.5446 -170.5512 -20.6059 19.7685 17.8157 25.6992 11.5054 33.1985 -662.8759 -586.1211 -147.4174 13.3383 2.0156 -7.2037 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 0 160.1311 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280690 0.000000 1.404181 2.340575 0.000000 2.244979 1.417494 1.433289 0.000000 1.407370 1.345030 2.272146 2.196655 0.000000 3.792563 4.235566 2.421286 2.835470 4.618390 0.000000 4.182645 3.804340 2.811590 2.438995 4.587070 1.442111 0.000000 2.582990 3.675686 1.408138 2.485289 3.665787 1.414212 2.480379 0.000000 3.585401 2.565670 2.457248 1.411655 3.583953 2.476444 1.412313 2.874409 0.000000 2.551987 2.533797 3.711740 3.665041 1.502795 6.100842 6.080987 5.064082 5.014201 0.000000 5.107984 5.753565 3.816601 4.354875 6.070499 1.519483 2.564485 2.534900 3.862840 7.528216 0.000000 5.699213 5.098496 4.331467 3.831159 6.022116 2.564693 1.519934 3.866397 2.536238 7.495731 2.959278 0.000000 3.207594 3.595824 4.430130 4.580280 2.554646 6.781545 6.890048 5.663733 5.917385 1.552329 8.132380 8.317597 0.000000 1.018070 3.250895 2.170144 3.238048 2.165043 4.345248 4.972867 2.984608 4.532824 2.842765 5.488120 6.490480 3.203894 0.000000 2.954445 4.534986 2.194894 3.486101 4.254106 2.178352 3.472487 1.095920 3.970278 5.505182 2.734042 4.741742 5.953692 2.982299 0.000000 4.418520 2.873473 3.451535 2.174697 4.113624 3.473961 2.184592 3.969274 1.094878 5.406904 4.747202 2.750805 6.356932 5.411832 5.065153 0.000000 2.855852 3.259646 4.107509 4.256885 2.152470 6.491217 6.596542 5.369317 5.617333 1.108576 7.857015 8.035810 2.187289 2.895831 5.680536 6.072171 0.000000 3.412879 2.604375 4.361646 3.958267 2.102909 6.639158 6.388917 5.762822 5.166306 1.102681 8.122869 7.700664 2.187574 3.868147 6.338285 5.337337 1.779559 0.000000 5.775969 6.263034 4.471765 4.867770 6.668177 2.184774 2.884044 3.278045 4.218887 8.133389 1.107267 2.915932 8.885924 6.190729 3.511050 4.987162 8.390577 8.667622 0.000000 5.147459 6.203664 4.028488 4.873246 6.290666 2.178426 3.487120 2.625006 4.653842 7.672177 1.103531 4.053703 8.174731 5.322721 2.356469 5.626671 7.909722 8.387103 1.785680 0.000000 5.777214 6.266471 4.471982 4.870160 6.671655 2.185355 2.887170 3.277260 4.222312 8.134775 1.107328 2.919960 8.623657 6.189923 3.509063 4.991375 8.575142 8.693554 1.775284 1.785688 0.000000 6.125786 5.105813 4.843882 4.031131 6.203041 3.483988 2.174398 4.653775 2.622369 7.610346 4.052508 1.103051 8.486384 7.008019 5.620067 2.371285 8.209357 7.657543 3.978176 5.139910 3.984196 0.000000 6.222412 5.775261 4.849653 4.490189 6.635086 2.888135 2.187655 4.226181 3.280615 8.111857 2.918794 1.107478 9.030564 6.953908 4.983735 3.527738 8.533831 8.344392 2.461662 3.981783 3.037526 1.785071 0.000000 6.222946 5.774055 4.849318 4.488739 6.635631 2.890987 2.187845 4.227935 3.278600 8.110131 2.925761 1.107555 8.770047 6.953902 4.986724 3.524366 8.713100 8.366818 3.041922 3.989674 2.472461 1.784996 1.776375 0.000000 3.520356 3.535549 4.511043 4.486099 2.806389 6.708943 6.700038 5.723740 5.701412 2.198049 8.066490 8.051174 1.103809 3.698421 6.110668 6.057210 3.106858 2.546332 8.874033 8.191144 8.427274 8.159331 8.865419 8.414856 0.000000 4.224847 4.496728 5.489011 5.592021 3.499827 7.863427 7.946293 6.732186 6.921914 2.195640 9.218140 9.363048 1.104612 4.138517 6.989307 7.291208 2.525271 2.518477 9.953443 9.242843 9.725241 9.486489 10.068514 9.840187 1.790040 0.000000 3.012667 4.070146 4.295979 4.781827 2.871242 6.592431 6.928915 5.356341 6.143316 2.217585 7.827512 8.402857 1.106145 2.689993 5.451806 6.742937 2.557302 3.119237 8.632845 7.728699 8.333636 8.709558 9.074618 8.789302 1.786818 1.784732 0.000000 2.1890308 0.4154777 0.3611453 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5250 LenP2D= 17927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.85D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.087119567700 -536.140052604199 -0.052933036500 -536.296895756557 -0.156843152357 -535.761375809045 0.535519947512 -536.307645157327 -0.546269348282 -536.366139232377 -0.058494075050 -536.366809175928 -0.000669943551 -536.366844270858 -0.000035094929 -536.366858923118 -0.000014652260 -536.366917830659 -0.000058907541 -536.366917977482 -0.000000146824 -536.366918022767 -0.000000045285 -536.366918110995 -0.000000088228 -536.366918116683 -0.000000005688 -536.366918117011 -0.000000000328 -536.366918117045 -0.000000000034 -536.366918117049 -0.000000000003 -536.366918117 17 5.340120554376e+02 -2.749022668295e+03 9.272843537778e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78632720e-01 1.33886985e+00 -1.33970866e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009014548 -0.031506331 0.000746668 0.004697774 -0.001220067 0.000522553 0.005469648 -0.001582019 0.000586052 0.010216904 0.010423916 -0.000424498 -0.011656609 0.005373625 0.003581629 -0.006416300 -0.004093534 -0.000245577 -0.006509147 0.003943768 -0.000668625 0.015809970 0.001920972 0.000956794 0.014973941 -0.004487136 0.001339090 0.004857771 -0.010450352 0.011236900 -0.008085273 0.003830810 -0.000787089 -0.007560123 -0.004602705 -0.000152349 0.006830107 0.000108731 -0.007796292 0.007508366 0.014761069 -0.000454689 -0.002347010 0.007520452 -0.000686481 -0.001301844 -0.003788380 0.000142567 -0.000206443 0.000980330 -0.001712707 -0.005696228 0.006483366 -0.002666333 -0.004682869 -0.001061543 0.002710536 0.002552263 0.003758580 -0.000081737 -0.004285712 -0.001481759 -0.003196051 0.002424169 -0.002979085 0.000395306 -0.005120449 0.001761145 0.002735332 -0.004682151 0.001253941 -0.003698293 -0.001852443 -0.002341871 -0.001850659 0.005493776 0.000431917 0.000875811 -0.001417539 0.007042158 -0.001407859 0.031506331 0.006451005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.371056113059 -536.371092320293 -0.000036207235 -536.371091467962 0.000000852332 -536.371092714266 -0.000001246304 -536.371092764057 -0.000000049792 -536.371092774723 -0.000000010666 -536.371092775263 -0.000000000539 -536.371092775316 -0.000000000053 -536.371092775309 0.000000000007 -536.371092775 9 5.336451782266e+02 -2.738586402151e+03 9.222762884534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -14.044467 -13.976584 -9.960703 -9.934898 -9.914498 -9.910194 -9.907097 -9.902445 -9.901378 -9.895429 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0.830131 0.855905 0.870493 0.920546 0.927373 0.949713 0.960113 0.976202 1.008245 1.012612 1.035578 1.051557 1.072057 1.080513 1.092345 1.100755 1.115080 1.123329 1.161295 1.164551 1.174971 1.212262 1.227791 1.329999 1.348567 1.377267 1.404826 1.448286 1.503213 22.337363 22.466404 22.546407 22.590696 22.610960 22.631566 22.647897 22.655531 22.691130 22.720519 22.808657 31.495907 31.577570 22.044497 22.046775 15.955668 15.953560 15.952803 15.957139 15.956171 15.955975 15.954473 15.957869 15.953962 15.955948 15.956002 1.788279 2.071075 1.505364 1.444518 1.551217 1.507012 1.544399 1.488284 1.555565 1.472099 1.591553 1.572493 1.341286 1.462259 1.198344 1.173812 1.132038 1.168964 1.086796 1.082936 1.359780 0.991048 1.221933 1.162634 1.194878 1.286488 1.158475 1.471924 1.414776 1.196520 1.374282 1.913081 1.399806 1.337827 1.552414 1.604221 1.805972 1.274302 1.059887 1.182164 1.048514 1.121771 1.081641 1.754664 1.239261 1.225774 1.234889 0.991320 1.151766 0.931377 1.058550 1.158374 1.475668 1.091925 1.054893 1.252963 0.785328 1.948872 1.624177 1.304997 1.645308 1.231751 1.440328 1.315634 1.253789 1.823385 1.305704 1.448713 1.277555 1.558490 1.909767 1.681322 2.294268 1.428748 2.382899 1.637287 1.654280 1.976448 1.904436 2.042714 1.676040 1.844597 2.195754 2.377965 1.771820 2.384173 1.514893 2.772552 2.583000 2.339248 1.535164 1.615749 2.166289 2.556160 2.010289 2.704437 2.672614 2.171710 2.402932 2.559362 2.262865 2.195049 2.662445 3.045903 2.503453 3.214987 2.881393 2.868779 2.757206 3.064903 2.693596 2.870261 2.525856 2.961275 2.897437 2.506220 2.777413 2.626608 2.630661 2.645403 2.723373 2.571087 2.597895 2.853002 2.869456 2.527907 2.750196 2.643918 2.683871 2.953010 3.862110 4.172201 57.410737 57.412655 57.415828 57.399140 57.407690 57.392761 57.381206 57.402965 57.387806 57.396060 57.384269 80.072403 80.068778 5.336451782266D+02 PT687.500S 2018-01-22T09:29:56.000+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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.467299 -0.056328 0.295048 -0.025528 0.193818 0.412582 0.390335 -0.607532 -0.587544 -0.498446 -0.835890 -0.836569 -0.682421 0.295610 0.243530 0.258425 0.215660 0.250532 0.225841 0.231884 0.225745 0.238595 0.222487 0.222403 0.242545 0.231043 0.201473 0.00000 -9.91019 -9.90710 -9.90244 -9.90138 -9.89543 -9.89112 -9.88826 -9.88426 -0.92572 -0.79542 -0.76903 -0.71856 -0.68363 -0.67893 -0.62185 -0.61274 -0.57336 -0.55527 -0.52332 -0.51712 -0.47528 -0.43360 -0.41952 -0.40386 -0.39235 -0.38724 -0.38105 -0.37368 -0.36504 -0.34678 -0.34061 -0.33524 -0.33345 -0.31767 -0.31264 -0.30127 -0.29706 -0.27540 -0.25935 -0.20820 -0.19112 -0.18758 -0.03921 -0.00716 0.01703 0.04814 0.08739 0.09574 0.10434 0.11482 0.11999 0.12035 0.12966 0.13843 0.14943 0.15039 0.15196 0.16197 0.16380 0.17354 0.18131 0.18338 0.18772 0.19577 0.20440 0.21896 0.22388 0.23510 0.24524 0.24663 0.26224 0.27232 0.28226 0.28993 0.29210 0.29788 0.31067 0.33014 0.34030 0.34955 0.36427 0.37162 0.37509 0.37742 0.38541 0.38959 0.40368 0.40745 0.41406 0.42146 0.42729 0.43639 0.45568 0.46144 0.47705 0.48886 0.49174 0.52013 0.53502 0.55004 0.56394 0.57216 0.60173 0.63024 0.65079 0.65843 0.67781 0.68168 0.73514 0.75521 0.80664 0.83013 0.85590 0.87049 0.92055 0.92737 0.94971 0.96011 0.97620 1.00824 1.01261 1.03558 1.05156 1.07206 1.08051 1.09235 1.10076 1.11508 1.12333 1.16129 1.16455 1.17497 1.21226 1.22779 1.33000 1.34857 1.37727 1.40483 1.44829 1.50321 22.33736 22.46640 22.54641 22.59070 22.61096 22.63157 22.64790 22.65553 22.69113 22.72052 22.80866 31.49591 31.57757 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 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 -14.04447 -13.97658 -9.96070 -9.93490 -9.91450 -9.91019 -9.90710 -9.90244 -9.90138 -9.89543 -9.89112 -9.88826 -9.88426 -0.92572 -0.79542 -0.76903 -0.71856 -0.68363 -0.67893 -0.62185 -0.61274 -0.57336 -0.55527 -0.52332 -0.51712 -0.47528 -0.43360 -0.41952 -0.40386 -0.39235 -0.38724 -0.38105 -0.37368 -0.36504 -0.34678 -0.34061 -0.33524 -0.33345 -0.31767 -0.31264 -0.30127 -0.29706 -0.27540 -0.25935 -0.20820 -0.19112 -0.18758 -0.03921 -0.00716 0.01703 0.04814 0.08739 0.09574 0.10434 0.11482 0.11999 0.12035 0.12966 0.13843 0.14943 0.15039 0.15196 0.16197 0.16380 0.17354 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-0.20281 -0.19441 0.02458 0.16210 0.11511 -0.22956 0.00751 -0.60380 -0.41026 -0.32915 0.06793 -0.68353 -0.83839 0.61380 -0.43838 0.10571 0.13446 0.01392 -0.36463 -0.15037 1.85976 -0.38849 -0.85141 -0.18430 -0.30888 -0.73140 0.03872 -0.00438 0.85746 -0.45571 -0.18810 -0.13997 0.16529 -0.01586 0.14121 0.06703 -0.28924 -0.04466 -0.02995 -0.03485 -0.13502 0.01982 0.01975 0.05227 -0.00555 -0.01184 0.00205 0.00996 0.00993 -0.02849 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15915 0.83109 0.82721 0.74044 0.97658 0.99327 1.15101 0.13092 0.18055 0.46933 1.15982 0.83025 0.88944 0.76375 0.91218 1.10438 0.88895 -0.04322 0.25757 0.29811 1.17431 0.81398 0.75947 0.28932 0.83918 0.92661 0.83805 -0.09225 -0.05968 0.20590 1.17433 0.81394 0.75973 0.40864 0.88776 0.89029 0.82632 -0.04174 0.08089 0.22580 1.17445 0.81408 0.77687 0.30466 0.92029 0.80326 0.80805 -0.11310 0.11876 0.21063 1.17440 0.81397 0.75329 0.41349 0.89665 0.90207 0.77452 -0.09910 -0.22313 0.20742 1.17439 0.81397 0.75167 0.41262 0.90044 0.89715 0.78123 -0.06718 -0.24062 0.21493 1.17431 0.81407 0.74209 0.55075 0.90164 0.92842 0.80922 0.15510 0.23613 0.27251 1.17435 0.81399 0.74874 0.56644 0.90985 0.94092 0.77330 0.16114 0.22698 0.24931 1.17422 0.81425 0.72139 0.65568 0.85291 0.94811 0.88807 0.11820 0.21101 0.11066 1.17419 0.81429 0.72240 0.73772 0.89640 0.91320 0.91970 0.18778 0.22779 0.23048 1.17420 0.81429 0.72235 0.73759 0.89369 0.91661 0.91844 0.18621 0.23434 0.22695 1.17427 0.81439 0.72682 0.67897 0.90957 0.91248 0.87590 0.21397 0.21055 0.15471 0.49219 0.20679 0.51597 0.24881 0.51436 0.23447 0.51083 0.27473 0.50918 0.23692 0.50849 0.26661 0.51276 0.26012 0.50847 0.26660 0.51238 0.25309 0.50883 0.26989 0.50877 0.26977 0.50942 0.25061 0.51083 0.26098 0.51193 0.29046 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.459553 -0.061215 0.305122 -0.025964 0.182052 0.386413 0.361397 -0.584227 -0.565011 -0.494499 -0.823955 -0.824665 -0.671625 0.301016 0.235222 0.251170 0.214440 0.253894 0.224901 0.227116 0.224928 0.234532 0.221283 0.221451 0.239973 0.228195 0.197612 0.00000 2.04262782e-01 1.35301739e+00 -1.31974683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5192 3.4390 -0.3354 3.4941 -63.4370 -74.3258 -81.3784 6.8142 0.4213 0.5336 9.6101 -1.2787 -8.3313 6.8142 0.4213 0.5336 21.0449 18.9901 4.4086 -4.4025 9.2847 2.4777 1.6887 0.4373 0.4905 2.7624 -3224.3027 -612.6295 -172.6367 -17.2328 22.4211 17.4919 27.3950 13.1600 35.3867 -675.8658 -599.6051 -149.3898 14.9836 2.3947 -7.2015 0 -536.3710928 8.111E-9 1.069E-4 7.1448376,-0.9507121,-6.1941255,5.0662071,0.3132123,0.3966969 C01 [X(C11H14N2)] 0.2042628 1.3530174 -0.1319747 @ 0.000047866 0.000212410 0.000116214 -0.000043483 0.000070200 0.000378833 0.000159062 -0.000119372 0.000030164 0.000293831 -0.000043060 -0.000097767 0.000039573 -0.000271343 -0.000337612 -0.000059960 0.000060442 -0.000018774 -0.000035248 -0.000040524 -0.000002244 -0.000145302 0.000096518 -0.000055832 -0.000142577 -0.000016172 -0.000042846 -0.000185246 0.000070954 -0.000264586 0.000095280 -0.000122357 0.000030640 0.000064021 0.000126346 0.000017614 -0.000049970 0.000037785 0.000234772 -0.000101794 0.000079025 0.000034848 0.000098458 -0.000011152 0.000005752 0.000069385 0.000006271 0.000009669 0.000031560 -0.000110817 0.000094401 0.000003926 0.000009906 0.000077091 -0.000020520 0.000056625 -0.000006482 -0.000072281 0.000023189 -0.000005126 -0.000014517 0.000052525 -0.000015717 -0.000086196 -0.000021226 0.000003026 -0.000018964 -0.000056201 0.000007669 -0.000010735 -0.000059976 -0.000003857 0.000024842 -0.000013506 -0.000040076 0.000035412 -0.000001342 -0.000103804 0.000023577 -0.000015146 -0.000045966 160.1311 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240689 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18960.inp" -scrdir="/scratch/" chk=000240689-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240689 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000378 0.000109 0.129095 0.033286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.2938534879 158 368 158 47 47 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 27 27 27 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 0 160.1311 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280690 0.000000 1.404181 2.340575 0.000000 2.244979 1.417494 1.433289 0.000000 1.407370 1.345030 2.272146 2.196656 0.000000 3.792562 4.235566 2.421286 2.835469 4.618390 0.000000 4.182645 3.804339 2.811590 2.438995 4.587069 1.442111 0.000000 2.582990 3.675685 1.408138 2.485288 3.665786 1.414211 2.480378 0.000000 3.585401 2.565669 2.457249 1.411655 3.583952 2.476444 1.412313 2.874409 0.000000 2.551987 2.533798 3.711740 3.665041 1.502795 6.100842 6.080987 5.064082 5.014201 0.000000 5.107985 5.753565 3.816601 4.354875 6.070499 1.519483 2.564485 2.534900 3.862840 7.528216 0.000000 5.699214 5.098496 4.331468 3.831159 6.022116 2.564694 1.519935 3.866397 2.536239 7.495731 2.959278 0.000000 3.207594 3.595824 4.430130 4.580281 2.554647 6.781545 6.890048 5.663733 5.917385 1.552329 8.132380 8.317597 0.000000 1.018069 3.250894 2.170144 3.238047 2.165043 4.345247 4.972866 2.984608 4.532824 2.842765 5.488120 6.490480 3.203895 0.000000 2.954446 4.534986 2.194894 3.486101 4.254107 2.178351 3.472486 1.095920 3.970278 5.505182 2.734041 4.741742 5.953692 2.982299 0.000000 4.418520 2.873473 3.451536 2.174697 4.113624 3.473961 2.184592 3.969273 1.094878 5.406905 4.747201 2.750805 6.356933 5.411832 5.065153 0.000000 2.855852 3.259645 4.107509 4.256885 2.152470 6.491217 6.596542 5.369316 5.617332 1.108575 7.857015 8.035810 2.187289 2.895831 5.680536 6.072171 0.000000 3.412878 2.604375 4.361646 3.958267 2.102908 6.639157 6.388917 5.762822 5.166306 1.102681 8.122868 7.700664 2.187574 3.868146 6.338285 5.337337 1.779558 0.000000 5.775969 6.263033 4.471765 4.867770 6.668177 2.184774 2.884043 3.278045 4.218887 8.133389 1.107268 2.915932 8.885924 6.190728 3.511050 4.987162 8.390577 8.667621 0.000000 5.147459 6.203664 4.028488 4.873246 6.290666 2.178426 3.487119 2.625006 4.653842 7.672178 1.103531 4.053703 8.174732 5.322721 2.356469 5.626670 7.909722 8.387103 1.785680 0.000000 5.777214 6.266470 4.471983 4.870160 6.671655 2.185355 2.887170 3.277260 4.222312 8.134776 1.107327 2.919960 8.623657 6.189923 3.509063 4.991375 8.575143 8.693553 1.775284 1.785688 0.000000 6.125786 5.105814 4.843882 4.031132 6.203041 3.483988 2.174398 4.653774 2.622369 7.610346 4.052507 1.103050 8.486384 7.008019 5.620066 2.371285 8.209357 7.657544 3.978175 5.139909 3.984196 0.000000 6.222413 5.775261 4.849654 4.490190 6.635087 2.888136 2.187655 4.226182 3.280615 8.111858 2.918794 1.107479 9.030564 6.953908 4.983735 3.527738 8.533832 8.344392 2.461662 3.981783 3.037526 1.785071 0.000000 6.222946 5.774055 4.849318 4.488739 6.635631 2.890987 2.187845 4.227935 3.278600 8.110131 2.925760 1.107555 8.770048 6.953901 4.986723 3.524365 8.713099 8.366818 3.041921 3.989673 2.472461 1.784996 1.776374 0.000000 3.520356 3.535549 4.511043 4.486099 2.806389 6.708943 6.700038 5.723740 5.701412 2.198049 8.066489 8.051174 1.103810 3.698421 6.110668 6.057210 3.106858 2.546333 8.874033 8.191145 8.427274 8.159332 8.865419 8.414856 0.000000 4.224847 4.496728 5.489011 5.592021 3.499827 7.863427 7.946293 6.732186 6.921914 2.195641 9.218140 9.363049 1.104612 4.138517 6.989308 7.291209 2.525271 2.518477 9.953443 9.242844 9.725241 9.486489 10.068515 9.840187 1.790040 0.000000 3.012667 4.070146 4.295979 4.781827 2.871242 6.592430 6.928914 5.356341 6.143316 2.217585 7.827512 8.402858 1.106145 2.689993 5.451806 6.742937 2.557303 3.119237 8.632845 7.728700 8.333637 8.709558 9.074619 8.789302 1.786818 1.784732 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:13,11,12,10,8,9,6,7,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;;s6;s3s6;s4s7;s5;s6;s7;s10;s1;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1890310 0.4154777 0.3611453 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= 5671 NPrTT= 28756 LenC2= 5250 LenP2D= 17927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.85D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.106730937769 -536.156825084619 -0.050094146850 -536.303907202708 -0.147082118089 -535.784241521372 0.519665681335 -536.313076607613 -0.528835086241 -536.370470989872 -0.057394382258 -536.371049949027 -0.000578959155 -536.371089197430 -0.000039248403 -536.371104291513 -0.000015094083 -536.371101311728 0.000002979785 -536.371101459833 -0.000000148104 -536.371101539675 -0.000000079842 -536.371101629064 -0.000000089389 -536.371101635445 -0.000000006381 -536.371101635809 -0.000000000364 -536.371101635858 -0.000000000050 -536.371101635854 0.000000000004 -536.371101636 17 5.336451992375e+02 -2.738586527293e+03 9.222763729316e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.93D+02 1.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 1.16D+02 1.79D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 4.23D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 1.79D-04 1.70D-03. 47 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.32D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.40D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 6.70D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.382 -0.906 126.601 5.453 -1.373 74.105 348.342 -3.452 263.224 16.948 -6.117 116.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093S 2018-01-22T09:34:40.000+01:00 -14.04446 -13.97659 -9.96070 -9.93489 -9.91450 -9.91019 -9.90710 -9.90244 -9.90138 -9.89543 -9.89112 -9.88826 -9.88426 -0.92572 -0.79542 -0.76903 -0.71856 -0.68363 -0.67893 -0.62185 -0.61274 -0.57336 -0.55527 -0.52331 -0.51712 -0.47528 -0.43360 -0.41953 -0.40386 -0.39235 -0.38724 -0.38105 -0.37368 -0.36504 -0.34678 -0.34061 -0.33524 -0.33345 -0.31767 -0.31264 -0.30127 -0.29706 -0.27540 -0.25935 -0.20820 -0.19112 -0.18758 -0.03921 -0.00716 0.01703 0.04814 0.08739 0.09574 0.10434 0.11482 0.12000 0.12035 0.12966 0.13844 0.14943 0.15039 0.15196 0.16198 0.16380 0.17354 0.18131 0.18338 0.18773 0.19578 0.20440 0.21896 0.22388 0.23510 0.24524 0.24663 0.26224 0.27232 0.28226 0.28993 0.29210 0.29787 0.31070 0.33014 0.34030 0.34955 0.36428 0.37160 0.37511 0.37743 0.38541 0.38962 0.40369 0.40748 0.41408 0.42146 0.42729 0.43640 0.45569 0.46144 0.47704 0.48886 0.49174 0.52015 0.53501 0.55004 0.56396 0.57216 0.60175 0.63025 0.65079 0.65845 0.67783 0.68169 0.73514 0.75522 0.80663 0.83013 0.85590 0.87049 0.92055 0.92737 0.94972 0.96012 0.97620 1.00825 1.01262 1.03558 1.05156 1.07206 1.08050 1.09234 1.10075 1.11508 1.12334 1.16130 1.16456 1.17498 1.21227 1.22780 1.33000 1.34856 1.37727 1.40483 1.44829 1.50321 22.33736 22.46641 22.54641 22.59070 22.61096 22.63157 22.64790 22.65553 22.69113 22.72052 22.80866 31.49591 31.57756 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.459572 -0.061224 0.305121 -0.025904 0.182081 0.386238 0.361541 -0.584278 -0.564983 -0.494477 -0.823978 -0.824683 -0.671642 0.301003 0.235213 0.251181 0.214429 0.253889 0.224921 0.227110 0.224958 0.234539 0.221296 0.221447 0.239973 0.228193 0.197608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.158569 -0.061224 0.305121 -0.025904 0.182081 0.386238 0.361541 -0.349065 -0.313802 -0.026159 -0.146990 -0.147400 -0.005868 0.00000 -2.28556448e-01 1.35543013e+00 -2.74054285e-02 2.06381651e+02 -9.05593990e-01 1.26601320e+02 5.45322430e+00 -1.37328658e+00 7.41047419e+01 -9.2340 -7.1415 -2.6637 0.0006 0.0007 0.0008 19.3566 75.0589 119.1372 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 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 18.6534 75.0118 119.1357 144.7689 154.2370 172.3190 191.1380 245.1445 291.6327 300.4727 328.5916 365.2872 393.9015 432.6979 448.3942 471.1979 567.3722 586.9067 643.9707 654.4950 703.6263 729.0967 767.2847 774.2997 784.1198 858.1203 858.7492 893.2409 942.6983 991.2516 1001.2372 1004.5346 1030.6666 1048.9073 1052.3624 1067.0411 1105.7192 1167.6147 1203.8079 1222.0368 1239.3591 1263.9545 1303.7366 1318.8201 1366.7479 1390.2798 1391.4792 1393.4967 1406.8433 1442.1014 1461.7042 1463.3891 1464.0907 1475.9261 1476.6751 1479.3446 1482.2732 1491.0023 1532.0564 1587.2340 1649.1961 2965.6718 2966.8046 2981.9068 2984.2917 3035.5924 3039.2448 3064.3699 3078.2469 3083.5261 3085.9385 3095.0553 3129.3318 3148.8143 3597.0957 2.4587 3.3240 1.3220 2.0127 2.1519 1.2922 1.3657 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