Gaussian 09 GINC-KIMIK2070 CBGUSER 000234205 EM64L-G09RevD.01 15-Dec-2017 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 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7182.inp" -scrdir="/scratch/" chk=000234205.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 000234205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 15 15 15 12 13 11 12 5 12 20 7 8 9 10 11 9 16 10 17 18 19 14 15 21 22 23 24 25 26 27 28 1.3802 1.4777 1.2147 1.2104 1.4253 1.4048 1.0258 1.4128 1.4062 1.4025 1.4079 1.4908 1.3927 1.0869 1.3913 1.0961 1.0913 1.0971 1.5036 1.5115 1.1038 1.1038 1.0969 1.0969 1.1018 1.0975 1.0992 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 12 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 2 2 6 1 1 3 1 1 1 15 15 21 11 11 11 23 23 24 13 13 13 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 20 20 7 8 8 10 11 11 9 16 16 10 17 17 7 18 18 8 19 19 6 14 14 3 4 4 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.3023 124.8382 117.9127 117.2491 117.1261 122.3144 120.5595 119.172 123.0529 117.7751 119.3016 120.8901 119.8082 119.1317 120.6828 120.1855 120.7877 120.3714 118.8409 121.0474 118.8747 120.078 121.1094 120.7796 118.111 123.9829 106.8452 129.1718 103.2246 107.513 107.5133 113.8754 113.8754 110.2146 111.9646 111.9655 110.4717 108.1451 107.0206 107.0205 111.1097 111.5699 111.5698 107.8495 107.8495 106.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 16 16 5 5 17 17 2 2 2 6 6 6 1 1 1 21 21 21 22 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 15 21 22 7 8 7 8 1 3 1 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 2 14 2 14 6 18 6 18 6 19 6 19 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.0027 179.9981 179.9972 -59.3298 59.3241 179.9967 -0.0037 -0.0059 179.9938 179.9967 -0.0024 -0.0008 -179.9999 179.9992 -0.0009 -0.0005 179.9995 -179.9992 0.0011 0.0004 -179.9993 0.0005 -179.9998 -179.9996 0.0 -0.0006 179.9998 179.9996 0.0 -179.9909 0.0063 0.009 -179.9938 0.0 -179.9997 -179.9999 0.0004 0.0001 179.9997 179.9998 -0.0006 -119.1747 119.1742 -0.0005 60.8282 -60.823 -179.9977 179.9973 -59.6097 59.6045 63.7616 -175.8454 -56.6312 -63.7666 56.6264 175.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5844 LenP2D= 19377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00665 0.00719 0.00788 0.00888 0.01357 0.01489 0.01629 0.01661 0.01733 0.01795 0.01954 0.01978 0.02044 0.02049 0.02085 0.02113 0.02128 0.02133 0.05432 0.05560 0.05771 0.05855 0.07158 0.07420 0.11124 0.13472 0.14818 0.15088 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16041 0.16205 0.20839 0.21970 0.22301 0.22954 0.23039 0.24026 0.24740 0.25000 0.25000 0.25224 0.27411 0.31056 0.31894 0.32199 0.32987 0.33266 0.33274 0.33519 0.33769 0.33840 0.33992 0.34024 0.34028 0.34129 0.34660 0.34843 0.35242 0.37808 0.40703 0.41576 0.43208 0.43661 0.44018 0.44977 0.45537 0.47423 0.50203 0.53304 0.81338 0.98452 RFO step: Lambda=-8.18927803D-07. 1 2 0.00091722 0.00000072 0.00000039 0.00000013 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 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 2.65609 2.82171 2.39588 2.37085 2.67325 2.62884 1.93287 2.68902 2.69056 2.68627 2.68765 2.83225 2.65388 2.07346 2.65299 2.06297 2.06887 2.06964 2.88686 2.88169 2.08800 2.08800 2.09008 2.09008 2.07929 2.08843 2.08500 2.08500 2.01050 2.23316 2.05139 1.99863 2.04797 2.14778 2.08744 2.06427 2.14304 2.07588 2.10056 2.09012 2.09251 2.08142 2.08670 2.11507 2.10682 2.10113 2.07523 2.12586 2.05535 2.10197 2.10883 2.10123 2.07313 2.17504 1.87668 2.23147 1.86253 1.89094 1.89094 1.96397 1.96397 1.88894 1.93823 1.93824 1.90166 1.87697 1.90409 1.90409 1.91301 1.93748 1.93748 1.89026 1.89026 1.89410 -0.00012 -3.14144 -3.14156 -1.02274 1.02280 3.14158 0.00000 -0.00001 -3.14159 3.14145 0.00014 -0.00014 -3.14145 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 -3.14139 -0.00018 0.00020 3.14141 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 -2.09790 2.09753 -0.00019 1.04407 -1.04368 -3.14140 3.14157 -1.05420 1.05417 1.06980 -3.12598 -1.01761 -1.06983 1.01758 3.12595 -0.00028 -0.00025 0.00011 -0.00022 0.00013 -0.00009 -0.00004 -0.00001 0.00003 0.00004 0.00011 -0.00014 0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00009 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00004 0.00004 -0.00001 -0.00009 0.00000 0.00009 0.00000 -0.00006 0.00006 -0.00002 -0.00008 0.00009 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00009 0.00008 0.00012 -0.00016 0.00005 -0.00011 0.00003 0.00003 0.00003 0.00003 0.00000 0.00011 0.00010 -0.00005 -0.00008 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00006 0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00025 -0.00023 0.00008 0.00015 0.00012 -0.00016 0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00008 0.00004 0.00004 0.00006 -0.00010 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00009 0.00009 -0.00001 -0.00002 -0.00008 -0.00008 0.00017 -0.00002 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00002 0.00007 -0.00003 0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00008 0.00002 0.00008 -0.00004 -0.00062 -0.00075 0.00015 -0.00021 0.00041 -0.00018 -0.00008 -0.00006 0.00012 0.00006 0.00024 -0.00055 0.00013 -0.00006 -0.00008 -0.00001 0.00004 0.00000 -0.00001 -0.00029 0.00004 0.00004 0.00006 0.00005 0.00003 -0.00008 0.00009 0.00009 0.00008 -0.00020 -0.00018 0.00038 -0.00010 -0.00010 0.00020 -0.00007 -0.00036 0.00043 -0.00029 0.00017 0.00012 0.00004 -0.00018 0.00014 0.00022 -0.00033 0.00011 -0.00010 -0.00015 0.00024 0.00005 -0.00048 0.00043 0.00033 -0.00064 0.00031 -0.00059 0.00002 0.00000 0.00014 0.00014 0.00028 0.00082 0.00075 -0.00045 -0.00031 -0.00042 -0.00042 0.00009 0.00006 0.00006 -0.00001 -0.00001 -0.00020 0.00050 -0.00061 0.00003 -0.00014 0.00020 -0.00001 -0.00003 0.00005 0.00003 0.00066 -0.00050 0.00060 -0.00056 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00005 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00099 0.00083 -0.00099 0.00083 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00117 0.00052 0.00087 -0.00065 -0.00129 -0.00095 0.00002 0.00010 -0.00007 0.00029 0.00038 0.00021 -0.00028 -0.00020 -0.00037 -0.00062 -0.00071 0.00011 -0.00028 0.00043 -0.00021 -0.00008 -0.00008 0.00007 0.00005 0.00025 -0.00060 0.00014 -0.00008 -0.00010 0.00003 0.00003 0.00000 -0.00005 -0.00027 0.00003 0.00003 0.00004 0.00003 0.00001 -0.00007 0.00007 0.00007 0.00033 -0.00043 -0.00010 0.00053 0.00002 -0.00026 0.00024 -0.00009 -0.00039 0.00047 -0.00035 0.00019 0.00016 0.00004 -0.00021 0.00017 0.00026 -0.00038 0.00012 -0.00011 -0.00016 0.00027 0.00009 -0.00056 0.00047 0.00038 -0.00058 0.00021 -0.00052 0.00001 -0.00001 0.00011 0.00011 0.00028 0.00091 0.00084 -0.00046 -0.00033 -0.00050 -0.00049 0.00026 0.00003 0.00003 -0.00004 -0.00003 -0.00027 0.00049 -0.00060 0.00003 -0.00013 0.00020 -0.00001 -0.00003 0.00005 0.00003 0.00064 -0.00049 0.00059 -0.00055 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00004 0.00001 -0.00097 0.00082 -0.00097 0.00082 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00120 0.00046 0.00085 -0.00058 -0.00132 -0.00093 0.00002 0.00016 -0.00013 0.00028 0.00042 0.00013 -0.00026 -0.00012 -0.00041 2.65547 2.82099 2.39599 2.37057 2.67368 2.62863 1.93279 2.68893 2.69063 2.68632 2.68790 2.83164 2.65402 2.07337 2.65289 2.06299 2.06889 2.06963 2.88681 2.88142 2.08803 2.08803 2.09012 2.09012 2.07930 2.08836 2.08506 2.08506 2.01082 2.23272 2.05130 1.99916 2.04798 2.14752 2.08768 2.06418 2.14265 2.07635 2.10022 2.09030 2.09267 2.08146 2.08649 2.11523 2.10708 2.10075 2.07535 2.12575 2.05519 2.10224 2.10892 2.10067 2.07360 2.17542 1.87609 2.23167 1.86201 1.89094 1.89093 1.96408 1.96409 1.88922 1.93914 1.93908 1.90119 1.87665 1.90359 1.90359 1.91327 1.93751 1.93751 1.89022 1.89022 1.89383 0.00037 3.14114 -3.14153 -1.02287 1.02300 3.14158 -0.00003 0.00004 -3.14156 -3.14109 -0.00035 0.00045 3.14119 3.14157 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00004 3.14157 3.14155 -0.00002 0.00003 -3.14159 -3.14156 0.00001 3.14082 0.00064 -0.00077 -3.14096 0.00002 -3.14159 -3.14158 0.00000 -0.00001 -3.14158 3.14158 0.00001 -2.09670 2.09799 0.00066 1.04349 -1.04501 3.14085 3.14159 -1.05404 1.05403 1.07007 -3.12555 -1.01748 -1.07009 1.01746 3.12554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000059 0.004246 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.551157e-07 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 15 15 15 12 13 11 12 5 12 20 7 8 9 10 11 9 16 10 17 18 19 14 15 21 22 23 24 25 26 27 28 1.4055 1.4932 1.2678 1.2546 1.4146 1.3911 1.0228 1.423 1.4238 1.4215 1.4222 1.4988 1.4044 1.0972 1.4039 1.0917 1.0948 1.0952 1.5277 1.5249 1.1049 1.1049 1.106 1.106 1.1003 1.1052 1.1033 1.1033 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-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 12 5 5 12 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 2 2 6 1 1 3 1 1 1 15 15 21 11 11 11 23 23 24 13 13 13 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 20 20 7 8 8 10 11 11 9 16 16 10 17 17 7 18 18 8 19 19 6 14 14 3 4 4 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.1929 127.9505 117.5363 114.5132 117.3398 123.0587 119.6015 118.2737 122.7872 118.9391 120.3534 119.7548 119.8918 119.2563 119.5594 121.1843 120.712 120.3859 118.9021 121.803 117.763 120.434 120.827 120.3914 118.7817 124.6206 107.5258 127.8536 106.7152 108.3427 108.343 112.5272 112.5272 108.2283 111.0523 111.0531 108.9569 107.5426 109.0963 109.0962 109.6072 111.0094 111.0092 108.3039 108.3038 108.5237 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0 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 13 13 12 12 12 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 16 16 5 5 17 17 2 2 2 6 6 6 1 1 1 21 21 21 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 15 21 22 7 8 7 8 1 3 1 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 2 14 2 14 6 18 6 18 6 19 6 19 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.0068 180.0085 -179.9981 -58.5986 58.6023 179.9995 0.0 -0.0004 -179.9999 -180.0079 0.0081 -0.008 180.008 180.0007 0.0004 0.0002 -180.0 -180.0006 -0.0004 -0.0001 180.0001 0.0006 180.0003 180.0006 0.0003 -0.0005 -180.0001 -180.0004 -0.0001 180.0116 -0.0104 0.0116 -180.0104 -0.0005 -180.0002 -180.0002 0.0001 0.0002 -180.0001 180.0001 -0.0003 -120.2011 120.1795 -0.011 59.8209 -59.7986 180.011 179.9989 -60.4013 60.3993 61.295 -179.1052 -58.3046 -61.2968 58.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.458118 0.000000 2.288533 6.953793 0.000000 2.236528 6.405883 2.363543 0.000000 3.614287 4.999136 2.992483 1.425296 0.000000 6.397504 2.359864 5.294305 4.226336 2.802113 0.000000 4.631143 4.789821 4.383694 2.421477 1.412758 2.430268 0.000000 4.316976 4.173240 2.876523 2.480281 1.406229 2.436917 2.448170 0.000000 5.936669 3.636213 5.347874 3.700809 2.421000 1.402528 1.392671 2.809318 0.000000 5.694374 2.782058 4.211431 3.735295 2.412088 1.407925 2.801841 1.391314 2.423707 0.000000 7.877015 1.214680 6.650840 5.716482 4.291686 1.490752 3.815531 3.776043 2.543648 2.482085 0.000000 1.380195 7.147577 1.210360 1.404778 2.508477 5.188735 3.749381 2.979721 4.924004 4.368879 6.642777 0.000000 1.477651 9.511394 2.708714 3.610430 4.897423 7.603238 6.031512 5.340891 7.287646 6.730245 9.052331 2.414887 0.000000 8.815252 2.367582 7.859341 6.588464 5.207958 2.568146 4.360606 5.004411 2.967994 3.842859 1.503582 7.684547 10.094366 0.000000 2.343035 10.778316 4.166289 4.557890 5.954205 8.740538 6.901273 6.615103 8.241287 8.002987 10.219388 3.635643 1.511455 11.146259 0.000000 4.633438 5.747871 4.905598 2.642060 2.180353 3.411878 1.086913 3.436341 2.150777 3.888743 4.691884 4.046815 6.100545 4.984500 6.750005 0.000000 4.058014 4.827657 2.153744 2.740022 2.179929 3.429263 3.444599 1.096129 3.905442 2.161216 4.643174 2.680258 4.821515 5.969943 6.217620 4.348318 0.000000 6.772768 3.990298 6.380814 4.564321 3.406191 2.169315 2.144039 3.900633 1.091350 3.418421 2.784470 5.866679 8.174748 2.609872 9.024387 2.459451 4.996761 0.000000 6.416552 2.444136 4.645901 4.635351 3.411303 2.162800 3.898837 2.160885 3.412802 1.097109 2.656676 5.046919 7.299905 4.152222 8.660477 4.985706 2.492297 4.319546 0.000000 2.310887 7.058793 3.222975 1.025762 2.110088 4.767489 2.573667 3.383667 3.961928 4.521496 6.243485 2.084494 3.788123 6.927550 4.411337 2.348721 3.754685 4.640716 5.497174 0.000000 2.093665 9.470292 2.657245 3.928348 5.090859 7.680611 6.295623 5.363080 7.481736 6.721243 9.090573 2.661494 1.103793 10.196810 2.203037 6.464093 4.738726 8.409696 7.200865 4.243685 0.000000 2.093670 9.470196 2.657139 3.928350 5.090825 7.680539 6.295639 5.362963 7.481724 6.721122 9.090485 2.661457 1.103794 10.196733 2.203038 6.464166 4.738552 8.409711 7.200702 4.243724 1.810718 0.000000 8.795472 3.096362 8.007259 6.574361 5.256449 2.881787 4.282203 5.228119 2.957204 4.200010 2.167418 7.736306 10.116168 1.096895 11.096885 4.773797 6.233064 2.413194 4.636722 6.818472 10.335869 10.179002 0.000000 8.795468 3.096369 8.007262 6.574330 5.256417 2.881764 4.282097 5.228148 2.957069 4.200057 2.167429 7.736297 10.116171 1.096893 11.096903 4.773648 6.233120 2.412941 4.636820 6.818432 10.179074 10.335797 1.776443 0.000000 9.845057 2.510555 8.770411 7.630267 6.230864 3.496291 5.448100 5.895026 4.056197 4.632955 2.152569 8.676174 11.090836 1.101806 12.183192 6.086255 6.792991 3.697937 4.727780 8.007573 11.160137 11.160056 1.767679 1.767676 0.000000 3.331943 11.661617 4.857724 5.568081 6.936799 9.697106 7.945178 7.488425 9.266596 8.879565 11.163285 4.526389 2.164210 12.143334 1.097481 7.832293 6.984326 10.078198 9.464115 5.487720 2.586912 2.586943 12.114722 12.114737 13.164910 0.000000 2.589428 10.915901 4.575828 4.629068 6.030302 8.811484 6.857252 6.808258 8.215620 8.172619 10.293399 3.901954 2.171261 11.142860 1.099218 6.607148 6.513901 8.935222 8.890956 4.341490 3.114881 2.551308 10.985439 11.127138 12.196095 1.775470 0.000000 2.589381 10.915942 4.575870 4.629014 6.030281 8.811498 6.857178 6.808311 8.215574 8.172678 10.293428 3.901943 2.171259 11.142876 1.099218 6.607013 6.513997 8.935149 8.891053 4.341389 2.551333 3.114878 11.127123 10.985473 12.196116 1.775470 1.763520 0.000000 2.4638168 0.2051494 0.1900657 -9.97941 -9.96879 -9.96306 -9.91888 -9.91803 -9.90979 -9.90860 -9.90521 -9.89838 -9.89019 -1.04069 -0.97000 -0.95681 -0.88126 -0.79084 -0.72238 -0.69910 -0.69302 -0.66469 -0.61158 -0.57582 -0.56797 -0.53114 -0.50980 -0.50242 -0.48196 -0.45322 -0.43275 -0.41447 -0.40895 -0.40707 -0.40261 -0.40105 -0.38669 -0.37258 -0.35974 -0.35842 -0.35384 -0.35226 -0.32960 -0.32749 -0.32093 -0.31878 -0.31087 -0.28315 -0.26475 -0.24492 -0.24004 -0.20685 -0.19574 -0.08189 -0.04540 -0.01888 0.02022 0.04461 0.05940 0.08094 0.08772 0.10092 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85934 0.94763 0.88352 0.97767 1.17809 1.28473 0.15447 0.39497 0.48034 1.13245 0.85923 0.97306 0.84262 1.32274 1.12545 0.95674 0.41038 0.22621 0.34577 1.13243 0.85925 0.97143 0.83368 1.29759 1.05955 1.06422 0.42307 0.20180 0.39067 1.15910 0.83118 0.81898 0.74992 0.96114 0.97926 1.18623 0.13860 0.17643 0.48419 1.17442 0.81404 0.77002 0.29949 0.81290 0.96403 0.79144 -0.08610 -0.23099 0.19451 1.17431 0.81390 0.75302 0.44410 0.90959 0.92135 0.80001 -0.05877 -0.30137 0.23331 1.17429 0.81407 0.74513 0.54440 0.92663 0.92142 0.80180 0.14317 0.14600 0.26142 1.17430 0.81403 0.74744 0.56660 0.94719 0.92750 0.77345 0.05690 0.11468 0.23783 1.17436 0.81396 0.75299 0.55751 0.93532 0.94220 0.74759 0.05294 0.10904 0.23958 1.17438 0.81394 0.75422 0.57257 0.93214 0.95946 0.72191 0.07143 0.15700 0.21372 1.17455 0.81383 0.79485 0.29323 0.93520 0.88644 0.67742 0.06757 0.06645 0.16533 1.17442 0.81429 0.80023 0.11585 0.83765 0.87410 0.79624 0.08705 0.09134 0.14817 1.17444 0.81420 0.75301 0.59888 0.73453 0.86535 0.98174 0.01859 0.07945 0.20386 1.17416 0.81424 0.72698 0.71104 0.91801 0.91524 0.92298 0.23406 0.19785 0.20321 1.17419 0.81434 0.72699 0.67534 0.89507 0.90009 0.93799 0.15810 0.17340 0.22649 0.51930 0.24794 0.50412 0.19156 0.51919 0.23512 0.50875 0.21370 0.48750 0.18141 0.51375 0.25493 0.51375 0.25493 0.50873 0.25241 0.50873 0.25241 0.50619 0.23363 0.51041 0.27378 0.51021 0.25758 0.51021 0.25758 3.7698 4.7129 -0.0012 6.0352 -79.9316 -87.2419 -89.4288 -11.1562 0.0018 -0.0001 5.6024 -1.7078 -3.8947 -11.1562 0.0018 -0.0001 127.1895 13.9963 0.0561 -0.1416 56.2379 0.0002 -2.0907 -4.4238 0.0133 -0.0001 -5970.1764 -581.1345 -108.5470 -335.4091 0.0979 29.1438 0.0403 0.0512 0.0436 -1255.2535 -1076.4641 -122.0562 0.0323 0.0156 7.1352 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.603457 0.000000 2.356539 7.115863 0.000000 2.255743 6.488250 2.377234 0.000000 3.638218 5.090999 3.033542 1.414625 0.000000 6.477495 2.408571 5.404506 4.262665 2.849450 0.000000 4.635017 4.864459 4.431727 2.423834 1.422966 2.456035 0.000000 4.403264 4.244833 2.959249 2.495137 1.423781 2.469461 2.460390 0.000000 5.968821 3.705636 5.429382 3.719510 2.452914 1.421511 1.404374 2.836058 0.000000 5.785901 2.840942 4.314006 3.756813 2.439639 1.422245 2.812815 1.403902 2.441065 0.000000 7.969984 1.267846 6.781246 5.761200 4.347491 1.498760 3.846127 3.822351 2.564059 2.516335 0.000000 1.405542 7.284068 1.254600 1.391124 2.521280 5.266453 3.757926 3.048331 4.964209 4.447621 6.736065 0.000000 1.493183 9.694972 2.772309 3.636201 4.938570 7.714163 6.055685 5.450386 7.345898 6.854114 9.182630 2.447829 0.000000 8.904890 2.429174 8.003382 6.650489 5.283899 2.604763 4.411819 5.073929 3.007510 3.900750 1.527661 7.784376 10.219662 0.000000 2.421730 11.000679 4.263225 4.665213 6.058773 8.899149 6.990868 6.771899 8.354565 8.169068 10.390965 3.723828 1.524923 11.314010 0.000000 4.591052 5.834792 4.931148 2.634800 2.185970 3.448333 1.097226 3.454209 2.170724 3.910040 4.732110 4.023722 6.075992 5.042440 6.794793 0.000000 4.163655 4.902588 2.242112 2.744176 2.180014 3.461533 3.447559 1.091675 3.927694 2.179412 4.695395 2.758863 4.955562 6.042883 6.387319 4.353286 0.000000 6.786054 4.063125 6.458376 4.581121 3.437483 2.189443 2.158020 3.930754 1.094798 3.441482 2.804703 5.896952 8.213615 2.644628 9.117261 2.480333 5.022340 0.000000 6.532566 2.478864 4.766054 4.661772 3.439042 2.161807 3.907775 2.174421 3.423887 1.095206 2.679605 5.144672 7.456573 4.198932 8.850712 5.004989 2.523956 4.336185 0.000000 2.275930 7.130866 3.221084 1.022832 2.094088 4.791967 2.565975 3.392463 3.966914 4.533503 6.273497 2.040130 3.768110 6.972723 4.487923 2.327384 3.754613 4.642608 5.513280 0.000000 2.118695 9.673930 2.710601 3.958447 5.143827 7.811209 6.337862 5.482347 7.561637 6.860912 9.244360 2.697632 1.104924 10.348924 2.199388 6.460787 4.879792 8.473511 7.374376 4.233434 0.000000 2.118698 9.673797 2.710573 3.958378 5.143707 7.811043 6.337715 5.482229 7.561471 6.860770 9.244181 2.697663 1.104923 10.348773 2.199388 6.460647 4.879710 8.473336 7.374239 4.233368 1.790388 0.000000 8.850628 3.159658 8.124397 6.613095 5.310058 2.903814 4.312452 5.278595 2.976071 4.241423 2.184246 7.806138 10.204646 1.106023 11.229203 4.810351 6.285865 2.428466 4.670860 6.840125 10.450673 10.296538 0.000000 8.850393 3.159551 8.124156 6.612842 5.309822 2.903669 4.312249 5.278365 2.975912 4.241233 2.184257 7.805869 10.204434 1.106024 11.229006 4.810163 6.285625 2.428386 4.670697 6.839881 10.296480 10.450316 1.784380 0.000000 9.928559 2.527068 8.900582 7.680527 6.293281 3.512466 5.491699 5.944432 4.088476 4.668335 2.153263 8.766138 11.210973 1.100312 12.345215 6.142470 6.846170 3.736322 4.749848 8.044675 11.306570 11.306436 1.797291 1.797291 0.000000 3.393136 11.852137 4.900471 5.647840 7.013185 9.829007 8.017555 7.607444 9.361505 9.011319 11.309453 4.580179 2.162823 12.292182 1.105150 7.870209 7.110675 10.158599 9.617673 5.551622 2.546180 2.546192 12.231220 12.231032 13.305872 0.000000 2.678290 11.154367 4.688573 4.768296 6.161568 8.990201 6.974965 6.984980 8.352484 8.356284 10.481906 4.008045 2.179255 11.328226 1.103332 6.682412 6.697962 9.051603 9.094247 4.456933 3.114186 2.547803 11.135888 11.278284 12.375823 1.790136 0.000000 2.678270 11.154466 4.688581 4.768334 6.161650 8.990326 6.975076 6.985058 8.352612 8.356385 10.482046 4.008010 2.179253 11.328344 1.103332 6.682524 6.698010 9.051744 9.094345 4.456972 2.547809 3.114184 11.278596 11.135810 12.375925 1.790136 1.791138 0.000000 2.4183212 0.1989812 0.1845029 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= 168 169 169 169 169 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 5818 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.68D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.166544235683 -706.090998871960 0.075545363723 -706.409749396664 -0.318750524704 -706.406660410829 0.003088985835 -706.470604324551 -0.063943913722 -706.517652328103 -0.047048003551 -706.518476783952 -0.000824455849 -706.518534162529 -0.000057378577 -706.518540390269 -0.000006227740 -706.518558621015 -0.000018230746 -706.518557374482 0.000001246533 -706.518558987310 -0.000001612827 -706.518558975729 0.000000011580 -706.518558999355 -0.000000023625 -706.518559001889 -0.000000002534 -706.518559001879 0.000000000010 -706.518559001881 -0.000000000001 -706.518559002 17 7.038634017363e+02 -3.490281127877e+03 1.159743261335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48315753e+00 1.85420750e+00 -4.60569331e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 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 0.004452258 0.012657153 -0.000002078 -0.026755953 -0.073524099 0.000015206 -0.009824574 -0.064498555 0.000014564 -0.007481144 -0.009757236 0.000001184 0.020265283 0.011278717 -0.000001277 -0.007720194 -0.005527638 -0.000001256 0.000943561 -0.000481987 0.000000100 0.004976961 -0.015292652 0.000002094 -0.004091936 0.010798546 -0.000002972 -0.001651861 -0.008544069 0.000000889 0.022882883 0.058426931 -0.000006434 -0.004710621 0.065106433 -0.000015033 -0.002490445 0.004042168 -0.000002031 -0.015759539 0.008223471 -0.000005415 0.010203797 0.002124084 -0.000001031 0.003760821 0.005421773 -0.000000514 -0.001249361 0.004212815 -0.000000578 -0.001626959 0.001663067 -0.000000174 -0.000848073 0.002068927 0.000000105 0.001552097 -0.005077560 0.000001818 0.003230840 -0.002617585 -0.001228499 0.003230979 -0.002616158 0.001230459 0.002993260 0.004256027 -0.003923704 0.002993748 0.004257594 0.003922734 0.000948603 -0.003266155 0.000000803 0.004297015 -0.002969020 0.000000654 -0.001260910 -0.000183604 -0.003785592 -0.001260538 -0.000181387 0.003785980 0.073524099 0.015715713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.529696420658 -706.529722024802 -0.000025604144 -706.529716355775 0.000005669027 -706.529722762581 -0.000006406805 -706.529722984217 -0.000000221637 -706.529722991694 -0.000000007477 -706.529722993736 -0.000000002042 -706.529722994030 -0.000000000294 -706.529722994032 -0.000000000003 -706.529722994029 0.000000000004 -706.529722994 10 7.031467383476e+02 -3.466008718851e+03 1.148013050643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85933 0.94864 0.89515 0.96634 1.16732 1.28548 0.17110 0.40191 0.48343 1.13255 0.85915 0.97650 0.86688 1.31075 1.09861 0.95294 0.42236 0.25081 0.35927 1.13252 0.85918 0.97460 0.85528 1.29434 1.02646 1.06251 0.43724 0.21724 0.40302 1.15908 0.83118 0.82103 0.73854 0.96691 0.98869 1.18150 0.12177 0.17592 0.47519 1.17442 0.81408 0.76918 0.30956 0.81090 0.96034 0.78957 -0.08751 -0.22478 0.19537 1.17436 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0.26124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.311079 -0.229817 -0.262386 -0.459812 0.488863 0.317840 -0.463130 -0.360748 -0.323417 -0.352707 0.115826 0.265354 -0.215760 -0.790977 -0.672031 0.225600 0.303360 0.242468 0.278477 0.332944 0.231682 0.231685 0.235489 0.235501 0.261003 0.215667 0.230053 0.230053 0.00000 1.56380535e+00 1.97629910e+00 -4.33965641e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9748 5.0233 -0.0011 6.4056 -80.4640 -88.0464 -89.9072 -11.5560 0.0014 -0.0009 5.6752 -1.9072 -3.7680 -11.5560 0.0014 -0.0009 153.3370 16.1322 0.0585 -1.2350 62.8625 -0.0026 -0.1524 -3.1487 0.0138 0.0019 -6136.0784 -595.1319 -109.6515 -378.9417 0.0469 20.1779 0.0421 0.0197 0.0539 -1302.4904 -1113.3262 -123.9997 0.0304 0.0082 4.9233 0 -706.529723 3.729E-9 8.54E-5 4.2193942,-1.417984,-2.8014102,-8.5915874,0.0010591,-0.000684 C01 [X(C11H13N1O3)] 1.5638053 1.9762991 -0.000434 @ -0.000057889 -0.000146505 0.000009036 -0.000077121 -0.000081336 -0.000016409 -0.000016364 0.000217973 0.000013437 0.000336120 0.000109921 0.000008321 -0.000198602 -0.000017980 0.000002479 -0.000244413 -0.000068773 -0.000012865 0.000125493 0.000090352 0.000001231 -0.000027103 -0.000040862 0.000000897 0.000001694 -0.000019393 -0.000002544 0.000142961 -0.000084017 -0.000002030 0.000200468 0.000180410 0.000047515 0.000151189 -0.000220284 -0.000035106 -0.000105282 0.000079953 0.000002047 0.000147032 -0.000101842 -0.000015335 -0.000093557 -0.000101793 0.000000467 -0.000009699 -0.000009399 0.000000355 0.000019789 0.000008669 0.000000082 -0.000032582 -0.000003096 -0.000000569 -0.000022211 0.000008025 0.000000222 -0.000051934 -0.000021002 0.000000201 -0.000011429 0.000007998 0.000022782 -0.000012533 0.000008442 -0.000023236 -0.000065180 0.000062988 0.000001222 -0.000062034 0.000057801 -0.000001360 -0.000019083 -0.000002307 -0.000000591 -0.000023022 0.000015637 -0.000000183 0.000002645 0.000035278 -0.000020981 0.000002644 0.000035143 0.000020917 194.12259999999992 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234205 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7627.inp" -scrdir="/scratch/" chk=000234205-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 000234205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000337 0.000085 0.003152 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.125549e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3192246672 176 412 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.603457 0.000000 2.356539 7.115863 0.000000 2.255743 6.488250 2.377234 0.000000 3.638218 5.090999 3.033542 1.414625 0.000000 6.477496 2.408571 5.404506 4.262665 2.849450 0.000000 4.635018 4.864459 4.431727 2.423834 1.422966 2.456036 0.000000 4.403264 4.244833 2.959249 2.495137 1.423781 2.469461 2.460390 0.000000 5.968821 3.705635 5.429382 3.719511 2.452914 1.421511 1.404374 2.836058 0.000000 5.785901 2.840942 4.314006 3.756813 2.439639 1.422245 2.812815 1.403902 2.441065 0.000000 7.969985 1.267845 6.781247 5.761201 4.347492 1.498760 3.846128 3.822351 2.564059 2.516335 0.000000 1.405542 7.284067 1.254600 1.391123 2.521279 5.266452 3.757926 3.048330 4.964209 4.447620 6.736065 0.000000 1.493183 9.694972 2.772309 3.636201 4.938570 7.714164 6.055686 5.450386 7.345899 6.854114 9.182630 2.447829 0.000000 8.904890 2.429174 8.003381 6.650489 5.283898 2.604762 4.411818 5.073928 3.007509 3.900750 1.527661 7.784375 10.219662 0.000000 2.421730 11.000679 4.263224 4.665212 6.058773 8.899149 6.990868 6.771899 8.354565 8.169068 10.390965 3.723828 1.524923 11.314010 0.000000 4.591053 5.834792 4.931148 2.634800 2.185970 3.448334 1.097226 3.454209 2.170724 3.910039 4.732110 4.023723 6.075993 5.042439 6.794793 0.000000 4.163655 4.902588 2.242112 2.744175 2.180014 3.461533 3.447559 1.091675 3.927694 2.179412 4.695395 2.758862 4.955562 6.042882 6.387319 4.353285 0.000000 6.786055 4.063125 6.458377 4.581122 3.437483 2.189444 2.158020 3.930754 1.094799 3.441482 2.804703 5.896952 8.213616 2.644627 9.117261 2.480334 5.022340 0.000000 6.532567 2.478864 4.766054 4.661773 3.439043 2.161807 3.907775 2.174422 3.423887 1.095207 2.679605 5.144672 7.456574 4.198932 8.850712 5.004989 2.523957 4.336185 0.000000 2.275930 7.130866 3.221084 1.022831 2.094087 4.791967 2.565975 3.392463 3.966915 4.533503 6.273498 2.040130 3.768110 6.972723 4.487923 2.327385 3.754612 4.642608 5.513280 0.000000 2.118695 9.673930 2.710601 3.958446 5.143827 7.811209 6.337862 5.482347 7.561637 6.860912 9.244360 2.697632 1.104924 10.348924 2.199388 6.460787 4.879791 8.473512 7.374376 4.233433 0.000000 2.118698 9.673796 2.710572 3.958377 5.143706 7.811043 6.337715 5.482229 7.561471 6.860769 9.244181 2.697663 1.104924 10.348772 2.199389 6.460646 4.879709 8.473336 7.374239 4.233368 1.790388 0.000000 8.850628 3.159659 8.124397 6.613095 5.310058 2.903814 4.312452 5.278594 2.976071 4.241423 2.184246 7.806137 10.204646 1.106024 11.229202 4.810350 6.285865 2.428465 4.670860 6.840124 10.450672 10.296537 0.000000 8.850393 3.159551 8.124156 6.612842 5.309822 2.903669 4.312249 5.278364 2.975911 4.241233 2.184256 7.805869 10.204434 1.106023 11.229005 4.810162 6.285625 2.428386 4.670696 6.839881 10.296479 10.450315 1.784380 0.000000 9.928560 2.527069 8.900583 7.680528 6.293282 3.512467 5.491699 5.944432 4.088476 4.668336 2.153263 8.766138 11.210973 1.100313 12.345215 6.142470 6.846171 3.736322 4.749848 8.044675 11.306570 11.306436 1.797292 1.797290 0.000000 3.393136 11.852137 4.900471 5.647840 7.013185 9.829007 8.017556 7.607444 9.361506 9.011318 11.309454 4.580180 2.162823 12.292181 1.105151 7.870210 7.110675 10.158600 9.617673 5.551622 2.546181 2.546193 12.231220 12.231032 13.305872 0.000000 2.678289 11.154366 4.688572 4.768295 6.161568 8.990201 6.974965 6.984980 8.352484 8.356283 10.481906 4.008045 2.179255 11.328226 1.103332 6.682412 6.697961 9.051603 9.094247 4.456933 3.114185 2.547803 11.135887 11.278284 12.375823 1.790136 0.000000 2.678270 11.154466 4.688581 4.768333 6.161649 8.990327 6.975076 6.985057 8.352613 8.356385 10.482046 4.008010 2.179252 11.328343 1.103332 6.682524 6.698010 9.051745 9.094345 4.456972 2.547809 3.114184 11.278595 11.135810 12.375925 1.790136 1.791138 0.000000 C11H13NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,13,9,10,7,8,11,6,5,12,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s2s6;s1s3s4;s1;s11;s13;s7;s8;s9;s10;s4;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4183214 0.1989812 0.1845029 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= 6786 NPrTT= 34807 LenC2= 5818 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.68D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.176167308696 -706.016492604652 0.159674704044 -706.404967608845 -0.388475004193 -706.426359651887 -0.021392043042 -706.501665298447 -0.075305646560 -706.527527560963 -0.025862262517 -706.529522395895 -0.001994834932 -706.529603605821 -0.000081209927 -706.529639344503 -0.000035738682 -706.529721395503 -0.000082051000 -706.529717702970 0.000003692533 -706.529721884454 -0.000004181484 -706.529721957658 -0.000000073204 -706.529722003141 -0.000000045483 -706.529722005727 -0.000000002586 -706.529722005821 -0.000000000093 -706.529722005856 -0.000000000035 -706.529722005847 0.000000000009 -706.529722006 18 7.031467396338e+02 -3.466008744272e+03 1.148013057965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094608. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 5.79D+02 2.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.68D+02 2.69D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 6.47D-01 1.13D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 2.75D-04 1.85D-03. 60 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 4.36D-08 2.81D-05. 9 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.59D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 7.79D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.191 -2.265 132.196 -0.002 0.000 69.365 408.909 -29.552 295.810 -0.006 0.000 105.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.500S 2017-12-15T16:23:30.000+01:00 -18.81215 -18.76394 -18.74628 -14.06162 -10.06241 -9.98557 -9.97565 -9.96515 -9.92578 -9.92478 -9.91917 -9.91486 -9.91228 -9.90331 -9.89733 -1.02199 -0.94101 -0.94047 -0.88813 -0.78830 -0.72120 -0.69840 -0.69252 -0.66480 -0.61489 -0.57736 -0.56903 -0.53399 -0.51046 -0.50341 -0.48414 -0.44681 -0.42908 -0.41577 -0.40728 -0.40541 -0.40346 -0.39460 -0.38708 -0.37037 -0.36310 -0.35678 -0.35487 -0.35320 -0.33035 -0.32969 -0.31754 -0.31436 -0.31109 -0.28108 -0.26269 -0.24168 -0.24113 -0.20987 -0.19656 -0.09179 -0.05045 -0.03092 0.01192 0.03947 0.05313 0.07789 0.08387 0.09867 0.10075 0.10408 0.12877 0.13250 0.14056 0.15084 0.15521 0.15585 0.15679 0.16585 0.17359 0.18230 0.18494 0.19173 0.20030 0.21450 0.22546 0.23443 0.24485 0.25054 0.25538 0.26297 0.26899 0.27365 0.27464 0.28039 0.29786 0.30623 0.30708 0.31711 0.31792 0.32779 0.33565 0.34266 0.35988 0.36354 0.37209 0.38200 0.39848 0.40041 0.41189 0.42627 0.42990 0.43814 0.44877 0.45444 0.46087 0.49491 0.49602 0.50225 0.53308 0.55390 0.56653 0.59466 0.61691 0.62177 0.64650 0.65605 0.68214 0.71471 0.72906 0.76187 0.76488 0.78932 0.80952 0.81494 0.82834 0.83471 0.85862 0.86818 0.89127 0.91610 0.92459 0.94649 0.96099 0.97208 0.99157 1.04213 1.05646 1.05752 1.05837 1.07244 1.07805 1.10197 1.11732 1.12723 1.17341 1.21179 1.26179 1.29445 1.31238 1.37339 1.42857 1.45720 1.65562 1.67018 1.71564 22.27995 22.37091 22.48306 22.49694 22.56276 22.57207 22.60936 22.61286 22.65790 22.71813 22.77003 31.47845 41.50168 41.52468 41.54647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.311079 -0.229817 -0.262382 -0.459805 0.488849 0.317838 -0.463135 -0.360737 -0.323410 -0.352711 0.115826 0.265347 -0.215762 -0.790975 -0.672030 0.225600 0.303360 0.242468 0.278478 0.332944 0.231683 0.231685 0.235488 0.235501 0.261002 0.215666 0.230053 0.230053 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 O O O N C C C C C C C C C C C -0.311079 -0.229817 -0.262382 -0.126861 0.488849 0.317838 -0.237535 -0.057377 -0.080942 -0.074233 0.115826 0.265347 0.247606 -0.058983 0.003743 0.00000 1.55718003e+00 -1.98152591e+00 2.92872894e-05 2.51191489e+02 -2.26504895e+00 1.32196474e+02 -1.97633601e-03 3.99292547e-06 6.93647215e+01 -3.0776 -2.4402 -0.0009 -0.0001 0.0006 7.6671 34.9690 48.7442 63.3171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4787 48.5955 63.2479 76.1908 81.5925 100.5278 153.2146 156.1984 161.9184 210.7977 247.8236 271.2482 295.8340 340.7895 360.0184 411.5445 412.8850 476.5720 498.8907 570.4188 592.0640 626.4278 653.1568 692.1452 706.8200 718.1627 742.3541 801.2853 810.5589 826.3445 871.2458 880.1385 944.1342 954.8030 980.4070 1003.0866 1010.1167 1028.1020 1040.5206 1073.5932 1111.8439 1129.3806 1139.7988 1160.2842 1192.4948 1250.8860 1267.6163 1282.0143 1309.1045 1355.8970 1366.0024 1377.2907 1402.6215 1426.7678 1448.4760 1463.8726 1463.8815 1476.0301 1487.7754 1495.9399 1520.4030 1569.7882 1599.2107 1624.5761 1664.9284 2984.3587 2997.6228 3012.0486 3069.3043 3070.8491 3094.3842 3109.3850 3118.5888 3125.5154 3153.6183 3158.3956 3191.4813 3537.0189 4.1701 2.7935 3.8870 4.4726 4.6808 3.3767 1.0278 4.2759 5.1386 4.3742 1.2251 5.9766 5.0234 6.5897 3.6180 2.9593 3.7425 5.0820 3.0317 4.6587 2.3186 7.0478 1.4124 5.5755 4.1186 5.9257 3.4549 1.0959 4.6787 1.4312 4.2870 1.3804 2.1881 1.3689 4.4873 3.0266 1.3861 1.7278 3.4210 2.3952 2.2313 1.3234 1.4626 3.3235 1.1368 1.1299 1.9769 4.3293 1.3536 1.5465 1.3087 2.9578 1.2707 4.3499 1.1024 1.0424 1.0475 1.0625 1.1636 1.7498 3.1622 5.2598 5.9715 6.4449 8.1426 1.0374 1.0359 1.0582 1.0970 1.1069 1.0985 1.1028 1.0893 1.0990 1.0905 1.0943 1.0949 1.0760 0.0029 0.0039 0.0092 0.0153 0.0184 0.0201 0.0142 0.0615 0.0794 0.1145 0.0443 0.2591 0.2590 0.4509 0.2763 0.2953 0.3759 0.6801 0.4446 0.8931 0.4789 1.6295 0.3550 1.5737 1.2123 1.8007 1.1218 0.4146 1.8111 0.5758 1.9173 0.6300 1.1492 0.7353 2.5412 1.7942 0.8333 1.0760 2.1823 1.6266 1.6252 0.9945 1.1196 2.6362 0.9524 1.0416 1.8716 4.1924 1.3668 1.6752 1.4388 3.3057 1.4729 5.2172 1.3627 1.3161 1.3226 1.3638 1.5174 2.3071 4.3068 7.6366 8.9980 10.0218 13.2985 5.4435 5.4841 5.6566 6.0889 6.1502 6.1971 6.2818 6.2416 6.3257 6.3900 6.4313 6.5709 7.9315 0.0361 0.8131 0.0579 0.4091 4.1805 4.5749 0.3386 3.3831 1.0011 8.0803 0.9815 15.2916 1.1330 3.9940 3.4080 0.0525 8.2960 3.5771 16.5186 17.4158 19.3027 2.7761 31.2865 1.0863 52.7432 12.1595 0.7907 3.8657 4.3451 56.2995 1.3166 51.6847 63.0899 0.3421 85.8891 0.3432 0.0539 1.6710 268.2115 15.7754 23.6203 21.7160 5.1392 639.1213 65.7020 0.0061 46.8157 234.5073 14.9397 85.1650 22.5582 243.6959 23.8046 64.9018 24.6564 0.7207 32.2282 24.6983 51.4525 93.1986 306.0494 324.9547 83.3969 178.2102 200.0464 4.1785 22.3105 22.8654 14.0090 7.7419 29.8527 45.3210 19.4938 15.5032 4.5026 9.3544 1.8074 36.5935 8 8 8 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 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 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