Gaussian 09 GINC-KIMIK2074 CBGUSER 000269613 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.1863999999998 0 1 AuxInfo=1/0/N:18,17,16,15,14,12,13,9,8,11,10,7,5,6,3,4,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1,16.1/rA:27SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26682.inp" -scrdir="/scratch/" chk=000269613.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 000269613 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 1 2 5 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 2 3 4 18 11 7 7 10 9 10 14 12 15 11 13 13 19 20 16 21 17 22 17 23 24 25 26 27 1.759 1.4316 1.4247 1.7132 1.3429 1.2177 1.2275 1.4626 1.4224 1.44 1.4277 1.4338 1.4288 1.3998 1.4261 1.3684 1.0939 1.0932 1.3745 1.0954 1.3735 1.0903 1.4223 1.0911 1.0888 1.1032 1.1223 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 9 9 10 8 8 12 7 7 8 2 2 10 9 9 13 11 11 12 8 8 16 9 9 17 14 14 17 15 15 16 1 1 1 25 25 26 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 18 4 18 18 11 6 10 10 10 14 14 12 15 15 8 11 11 10 13 13 13 19 19 12 20 20 16 21 21 17 22 22 17 23 23 16 24 24 25 26 27 26 27 27 104.8331 103.4827 97.1733 121.2743 113.0323 113.0137 126.1336 123.3953 119.4842 117.1105 118.1351 118.6278 123.2317 120.2106 119.4669 120.3224 121.8025 118.5802 119.6088 116.1766 122.0606 121.6458 121.3164 118.464 120.2193 118.9373 119.4303 121.6186 120.6311 119.3029 120.0547 120.6486 118.6499 120.7015 120.7495 120.4116 118.8385 119.8753 121.0493 119.0751 114.6137 112.4923 114.6673 103.8111 106.3083 103.8119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 18 2 2 2 3 3 3 4 4 4 1 1 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 7 7 8 8 2 2 10 10 9 9 19 19 8 8 21 21 9 9 22 22 14 14 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 18 18 18 18 18 18 18 18 18 11 11 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 25 26 27 25 26 27 25 26 27 10 13 8 11 8 11 12 15 12 15 7 11 7 11 16 21 16 21 13 19 13 19 17 22 17 22 2 13 2 13 12 20 12 20 11 20 11 20 17 23 17 23 16 24 16 24 15 24 15 24 -1.0206 126.9857 -117.205 -114.3989 3.8881 122.2145 136.0966 -105.6164 12.71 -6.4139 111.8731 -129.8004 140.5283 -43.3449 -36.2786 144.7898 142.6119 -36.3197 -0.9882 178.9162 179.8306 -0.2651 -175.1189 3.8019 4.0219 -177.0573 0.2414 -178.5382 -178.8954 2.325 -1.1399 179.0789 178.9565 -0.8246 0.0607 -179.9603 179.965 -0.056 -9.5455 174.3103 171.499 -4.6453 -173.4178 7.9119 2.4988 -176.1714 0.4362 179.0762 -179.7865 -1.1465 -0.0109 -179.7928 178.7596 -1.0223 0.1726 -179.9932 -179.806 0.0282 -0.2 179.9625 179.5853 -0.2522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 8515 NPrTT= 43769 LenC2= 7561 LenP2D= 24823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00648 0.01250 0.01401 0.01675 0.01715 0.01725 0.01802 0.01951 0.01972 0.02058 0.02068 0.02082 0.02112 0.02160 0.02192 0.02259 0.02455 0.03280 0.04848 0.05555 0.07099 0.07753 0.09203 0.09345 0.12340 0.14324 0.15641 0.15857 0.15949 0.16002 0.16012 0.16012 0.16046 0.16411 0.17304 0.18284 0.21799 0.21993 0.22412 0.22652 0.23681 0.24589 0.24788 0.25217 0.27494 0.27746 0.31032 0.31965 0.32612 0.33380 0.33467 0.34332 0.34377 0.34540 0.34685 0.34810 0.35034 0.36702 0.39133 0.39576 0.40408 0.41156 0.42848 0.43046 0.47958 0.49340 0.50081 0.51099 0.52552 0.55197 0.72654 0.86059 0.88550 1.03206 RFO step: Lambda=-7.58766742D-07. 1 2 3 0.00178531 0.00000149 0.00000000 0.00000114 0.00000018 0.00000018 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 D57 D58 D59 D60 D61 D62 3.89832 3.06214 3.06001 3.59213 2.59184 2.44136 2.44048 2.78889 2.74626 2.71599 2.71474 2.71356 2.70325 2.68414 2.71419 2.62381 2.07045 2.06755 2.63870 2.06412 2.63862 2.07083 2.70108 2.06910 2.06892 2.07505 2.07322 2.07740 1.89731 1.86965 1.67649 2.10088 1.95747 1.91167 1.99798 2.15589 2.06787 2.05941 2.04570 2.06929 2.16749 2.09151 2.08342 2.10825 2.09144 2.05635 2.13519 2.12450 2.08267 2.07286 2.11677 2.07008 2.09632 2.10348 2.05050 2.12915 2.10257 2.09077 2.08973 2.10891 2.07060 2.10366 2.11080 2.08607 2.08629 2.09133 2.10103 2.09082 1.83313 1.83580 1.84888 1.96775 1.97097 1.98996 -0.29178 2.00370 -2.31406 -1.03926 1.04095 -3.12922 -3.01227 -0.93206 1.18096 0.89101 2.97122 -1.19894 1.79281 -1.43521 -0.83454 2.28602 2.30182 -0.86080 -0.03686 3.10329 -3.13971 0.00045 -3.11754 0.04607 -0.01708 -3.13666 0.00764 -3.11737 -3.09229 0.06587 0.00738 -3.12789 -3.13275 0.01517 -0.00546 3.14114 3.13468 -0.00191 -0.08918 3.13837 3.03082 -0.02482 -3.06465 0.06672 -0.00692 3.12446 0.01526 -3.11565 -3.13275 0.01953 -0.01088 3.13882 3.11414 -0.01934 0.00246 -3.13939 3.13895 -0.00290 0.00580 -3.13554 3.13928 -0.00206 0.00005 -0.00030 -0.00017 0.00022 -0.00015 -0.00022 -0.00009 -0.00013 -0.00002 0.00007 -0.00005 0.00003 0.00001 0.00013 0.00004 -0.00003 0.00001 0.00000 0.00008 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00007 0.00000 0.00007 0.00007 -0.00020 -0.00002 0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00004 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00010 0.00006 0.00002 0.00007 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00006 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00020 -0.00009 -0.00006 -0.00010 0.00004 -0.00004 0.00004 0.00011 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00012 0.00003 -0.00029 -0.00002 0.00009 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00006 -0.00014 0.00005 0.00004 -0.00030 -0.00022 -0.00030 0.00170 0.00154 0.00164 0.00169 0.00153 0.00162 0.00161 0.00146 0.00155 -0.00005 -0.00003 -0.00032 -0.00037 -0.00025 -0.00029 -0.00002 0.00000 -0.00005 -0.00003 0.00007 0.00012 0.00010 0.00015 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00005 -0.00008 -0.00007 0.00002 0.00001 0.00005 0.00004 -0.00007 -0.00009 -0.00012 -0.00014 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00001 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00100 -0.00032 -0.00025 0.00095 -0.00031 -0.00047 -0.00010 -0.00045 -0.00009 0.00018 -0.00013 0.00007 0.00002 0.00018 0.00010 -0.00003 0.00003 0.00000 0.00014 -0.00001 0.00007 0.00006 0.00006 0.00002 0.00005 -0.00011 -0.00018 -0.00004 0.00019 0.00008 -0.00116 0.00017 0.00007 0.00035 -0.00011 0.00005 0.00026 -0.00031 0.00000 0.00011 -0.00011 -0.00005 0.00000 0.00005 -0.00018 0.00018 0.00001 -0.00038 0.00053 -0.00011 0.00012 -0.00001 -0.00010 0.00000 0.00017 -0.00017 -0.00005 0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00037 -0.00054 -0.00064 0.00065 0.00019 0.00047 0.00017 0.00057 0.00053 -0.00276 -0.00244 -0.00249 -0.00242 -0.00210 -0.00215 -0.00307 -0.00275 -0.00280 0.00124 0.00186 -0.00225 -0.00168 -0.00188 -0.00131 -0.00041 -0.00021 -0.00022 -0.00002 0.00187 0.00126 0.00167 0.00107 -0.00026 -0.00025 -0.00006 -0.00005 -0.00018 -0.00045 -0.00039 -0.00066 0.00031 0.00025 0.00051 0.00046 -0.00142 -0.00208 -0.00084 -0.00149 0.00025 0.00024 0.00085 0.00083 -0.00003 -0.00002 0.00024 0.00026 0.00027 0.00036 0.00026 0.00035 -0.00031 -0.00002 -0.00025 0.00003 0.00002 -0.00026 -0.00008 -0.00036 0.00080 -0.00041 -0.00031 0.00086 -0.00027 -0.00051 -0.00006 -0.00034 -0.00007 0.00014 -0.00014 0.00006 0.00002 0.00012 0.00007 -0.00003 0.00002 0.00000 0.00014 -0.00001 0.00007 0.00005 0.00005 0.00002 0.00005 -0.00009 -0.00016 -0.00005 0.00030 0.00011 -0.00145 0.00015 0.00016 0.00037 -0.00006 0.00005 0.00028 -0.00033 -0.00004 0.00011 -0.00007 -0.00005 0.00000 0.00005 -0.00018 0.00014 0.00005 -0.00039 0.00052 -0.00009 0.00013 -0.00001 -0.00011 -0.00004 0.00020 -0.00016 -0.00006 0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00042 -0.00050 -0.00058 0.00051 0.00024 0.00051 -0.00013 0.00036 0.00023 -0.00106 -0.00090 -0.00085 -0.00073 -0.00058 -0.00053 -0.00146 -0.00130 -0.00125 0.00119 0.00183 -0.00257 -0.00205 -0.00213 -0.00160 -0.00043 -0.00021 -0.00027 -0.00005 0.00194 0.00138 0.00177 0.00122 -0.00026 -0.00026 -0.00008 -0.00008 -0.00024 -0.00050 -0.00047 -0.00073 0.00033 0.00027 0.00056 0.00049 -0.00149 -0.00216 -0.00095 -0.00163 0.00028 0.00027 0.00090 0.00088 0.00002 0.00003 0.00028 0.00030 0.00028 0.00038 0.00028 0.00038 -0.00031 0.00000 -0.00025 0.00006 0.00000 -0.00031 -0.00009 -0.00040 3.89912 3.06173 3.05970 3.59299 2.59156 2.44085 2.44041 2.78855 2.74618 2.71613 2.71461 2.71362 2.70327 2.68425 2.71426 2.62378 2.07047 2.06755 2.63883 2.06411 2.63869 2.07089 2.70113 2.06912 2.06896 2.07495 2.07305 2.07735 1.89762 1.86976 1.67504 2.10103 1.95763 1.91204 1.99792 2.15594 2.06815 2.05908 2.04566 2.06939 2.16741 2.09146 2.08342 2.10831 2.09126 2.05650 2.13524 2.12411 2.08319 2.07277 2.11690 2.07007 2.09621 2.10345 2.05070 2.12899 2.10251 2.09080 2.08976 2.10889 2.07059 2.10370 2.11079 2.08608 2.08629 2.09132 2.10103 2.09084 1.83272 1.83529 1.84830 1.96826 1.97120 1.99047 -0.29190 2.00406 -2.31383 -1.04032 1.04005 -3.13007 -3.01300 -0.93264 1.18043 0.88956 2.96992 -1.20019 1.79400 -1.43338 -0.83711 2.28398 2.29970 -0.86240 -0.03729 3.10309 -3.13998 0.00040 -3.11560 0.04745 -0.01532 -3.13545 0.00739 -3.11763 -3.09238 0.06579 0.00714 -3.12839 -3.13322 0.01443 -0.00513 3.14141 3.13524 -0.00141 -0.09067 3.13620 3.02987 -0.02644 -3.06437 0.06699 -0.00602 3.12534 0.01528 -3.11561 -3.13247 0.01982 -0.01060 3.13920 3.11443 -0.01896 0.00215 -3.13939 3.13871 -0.00284 0.00580 -3.13584 3.13918 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000056 0.009991 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.399913e-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 1 1 2 5 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 2 3 4 18 11 7 7 10 9 10 14 12 15 11 13 13 19 20 16 21 17 22 17 23 24 25 26 27 2.0629 1.6204 1.6193 1.9009 1.3715 1.2919 1.2914 1.4758 1.4533 1.4372 1.4366 1.436 1.4305 1.4204 1.4363 1.3885 1.0956 1.0941 1.3963 1.0923 1.3963 1.0958 1.4293 1.0949 1.0948 1.0981 1.0971 1.0993 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 2 2 2 3 3 4 1 5 5 6 9 9 10 8 8 12 7 7 8 2 2 10 9 9 13 11 11 12 8 8 16 9 9 17 14 14 17 15 15 16 1 1 1 25 25 26 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 18 4 18 18 11 6 10 10 10 14 14 12 15 15 8 11 11 10 13 13 13 19 19 12 20 20 16 21 21 17 22 22 17 23 23 16 24 24 25 26 27 26 27 27 108.7081 107.1231 96.0556 120.3716 112.155 109.5304 114.4758 123.5234 118.4801 117.9957 117.21 118.5615 124.1879 119.8345 119.3714 120.794 119.8307 117.8204 122.3374 121.725 119.328 118.766 121.282 118.6069 120.1101 120.5206 117.4853 121.9914 120.4681 119.7924 119.7327 120.8318 118.6367 120.5309 120.9398 119.5229 119.5357 119.8246 120.3802 119.7952 105.0309 105.1835 105.9329 112.7439 112.9281 114.0166 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 3 4 18 2 2 2 3 3 3 4 4 4 1 1 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 7 7 8 8 2 2 10 10 9 9 19 19 8 8 21 21 9 9 22 22 14 14 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 2 2 2 18 18 18 18 18 18 18 18 18 11 11 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 11 11 11 25 26 27 25 26 27 25 26 27 10 13 8 11 8 11 12 15 12 15 7 11 7 11 16 21 16 21 13 19 13 19 17 22 17 22 2 13 2 13 12 20 12 20 11 20 11 20 17 23 17 23 16 24 16 24 15 24 15 -16.7175 114.8037 -132.5861 -59.5452 59.6419 -179.2908 -172.5903 -53.4032 67.6641 51.0513 170.2383 -68.6943 102.7205 -82.2315 -47.8157 130.9794 131.8848 -49.3202 -2.1119 177.8057 -179.892 0.0256 -178.6218 2.6395 -0.9789 -179.7176 0.4379 -178.6124 -177.1754 3.7743 0.4227 -179.2147 -179.4936 0.8689 -0.3128 179.9741 179.6039 -0.1092 -5.1098 179.8152 173.653 -1.422 -175.5915 3.823 -0.3962 179.0184 0.8743 -178.5133 -179.4936 1.1188 -0.6235 179.8412 178.4274 -1.1079 0.1411 -179.8737 179.8488 -0.166 0.3322 -179.6531 179.8675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.1863999999998 AuxInfo=1/0/N:18,17,16,15,14,12,13,9,8,11,10,7,5,6,3,4,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1,16.1/rA:27SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758957 0.000000 1.431625 2.536297 0.000000 1.424746 2.508469 2.489421 0.000000 5.338101 3.767463 5.974936 6.090027 0.000000 3.652216 2.552370 4.336655 4.622119 2.152941 0.000000 4.208544 2.701038 4.776732 5.089046 1.217697 1.227549 0.000000 5.169438 3.648883 5.147801 6.072068 2.913211 3.542594 2.536280 0.000000 5.442462 4.141001 5.114470 6.291712 4.308671 4.683383 3.811624 1.422370 0.000000 3.916294 2.328398 4.154405 4.824730 2.318458 2.298378 1.462624 1.439992 2.455276 0.000000 2.771848 1.342922 2.932736 3.635356 3.496496 2.790282 2.461225 2.454560 2.803771 1.399807 0.000000 4.633525 3.644609 4.121103 5.390597 5.043069 4.911610 4.282284 2.476157 1.433815 2.823119 2.407219 0.000000 3.289853 2.422886 2.909031 4.028374 4.742279 4.166149 3.786357 2.861496 2.442929 2.467381 1.426100 1.368393 0.000000 6.418154 4.844915 6.473549 7.330014 2.826544 4.095215 2.994841 1.427739 2.451027 2.522980 3.781800 3.769403 4.288049 0.000000 6.844192 5.568677 6.415154 7.682190 5.283788 5.939955 4.996161 2.462502 1.428768 3.765942 4.232429 2.483088 3.739915 2.809287 0.000000 7.590982 6.060899 7.492914 8.500041 4.137954 5.448166 4.367966 2.434661 2.810332 3.769429 4.888332 4.244138 5.094119 1.374533 2.419859 0.000000 7.782685 6.373785 7.472834 8.661843 5.220961 6.254031 5.218011 2.829201 2.434879 4.268176 5.078108 3.740536 4.876977 2.431363 1.373498 1.422329 0.000000 1.713243 2.604177 2.627548 2.621770 5.178630 3.134165 4.112762 5.717807 6.305211 4.360324 3.659988 5.784103 4.548277 6.740254 7.700348 8.010339 8.442084 0.000000 5.316545 4.552018 4.609500 5.984137 6.121582 5.975775 5.375280 3.454395 2.178840 3.916632 3.408378 1.093853 2.139099 4.628419 2.690287 4.859186 4.059625 6.590367 0.000000 2.978671 2.686406 2.391736 3.534522 5.658659 4.824585 4.639153 3.954239 3.444726 3.445055 2.181967 2.153171 1.093212 5.381069 4.634353 6.163793 5.854734 4.483843 2.492182 0.000000 6.588820 4.989379 6.830414 7.487309 2.124160 3.732726 2.658274 2.183818 3.442843 2.764598 4.151907 4.654701 4.944394 1.095358 3.904455 2.144118 3.425576 6.670102 5.592334 6.019458 0.000000 7.289475 6.170093 6.706090 8.071123 6.313430 6.829091 5.946174 3.442028 2.173431 4.626765 4.845372 2.690093 4.054924 3.899507 1.090268 3.416817 2.145765 8.293171 2.434323 4.766078 4.994670 0.000000 8.539860 6.981739 8.495960 9.453696 4.580782 6.095283 5.026344 3.428154 3.901305 4.663204 5.871851 5.335068 6.165416 2.144373 3.397091 1.091133 2.170423 8.839857 5.928705 7.241538 2.475525 4.305420 0.000000 8.831407 7.447972 8.460698 9.702657 6.214336 7.316626 6.278935 3.917729 3.430464 5.356909 6.142617 4.628846 5.847978 3.405018 2.148183 2.171105 1.088816 9.509957 4.763947 6.776383 4.307089 2.491741 2.477753 0.000000 2.393020 3.349773 3.480543 2.750081 5.770151 3.803163 4.823820 6.637224 7.279524 5.232437 4.554065 6.751542 5.471769 7.613761 8.690668 8.921646 9.411627 1.103168 7.554286 5.339495 7.455934 9.296328 9.719262 10.489533 0.000000 2.380301 2.467812 3.294103 3.331028 4.204818 2.118566 3.212815 5.131296 5.934857 3.754305 3.402657 5.666466 4.548265 5.991931 7.307541 7.306793 7.894506 1.122279 6.590573 4.747238 5.789987 8.019510 8.058929 8.968860 1.751455 0.000000 2.393410 3.412015 2.763478 3.444137 5.768290 3.635565 4.672639 6.130855 6.655048 4.879890 4.235216 6.131492 4.983603 7.121851 7.991227 8.335242 8.729749 1.102798 6.875134 4.890987 7.079035 8.547573 9.152280 9.767509 1.765329 1.751174 0.000000 0.8186759 0.2537969 0.2042320 -18.79083 -14.22955 -10.00570 -9.97217 -9.95287 -9.94727 -9.93780 -9.93511 -9.93038 -9.92192 -9.92024 -9.91926 -9.91584 -7.97074 -5.99064 -5.98758 -5.98593 -1.17894 -1.14547 -1.01895 -1.01045 -0.99969 -0.83353 -0.79040 -0.77344 -0.75820 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74093 1.22755 0.97471 1.00699 1.17999 0.30923 1.79818 1.80066 1.80074 0.20890 0.20792 0.20756 0.72293 0.75978 0.75666 0.44649 0.36660 0.21820 1.13231 0.85935 0.93523 0.93089 0.97358 1.28771 1.19477 0.22197 0.48085 0.46607 1.13253 0.85902 0.96047 1.01809 1.17700 1.14580 1.09424 0.43396 0.37123 0.34896 1.13255 0.85897 0.96676 1.00528 1.14738 1.22843 1.03463 0.39918 0.42232 0.30422 1.13259 0.85893 0.98152 0.91357 1.16641 1.16303 1.02304 0.31313 0.30813 0.31596 1.13256 0.85897 0.97657 0.91073 0.95281 1.33567 1.07045 0.18904 0.42250 0.34469 1.15948 0.83057 0.89695 0.57123 0.97757 1.02369 0.98544 0.09510 0.18449 0.23949 1.17430 0.81377 0.75386 0.45611 0.90186 0.93168 0.79206 -0.07798 -0.18137 0.19812 1.17431 0.81381 0.75538 0.43987 0.92488 0.91018 0.79329 -0.07164 -0.36794 0.17888 1.17422 0.81381 0.75311 0.38476 0.93778 0.78911 0.88975 -0.00680 0.01627 0.21510 1.17437 0.81388 0.77627 0.28942 0.78560 0.96215 0.81350 -0.03083 0.00211 0.15485 1.17438 0.81393 0.75680 0.55971 0.92611 0.94132 0.75003 0.15147 0.14090 0.23405 1.17431 0.81403 0.75125 0.54166 0.94918 0.90668 0.79154 0.06228 0.07895 0.22776 1.17433 0.81399 0.75265 0.54044 0.91368 0.95098 0.77006 0.03843 0.18513 0.21626 1.17435 0.81398 0.75437 0.53759 0.91139 0.94878 0.76943 0.07829 0.20364 0.23453 1.17439 0.81408 0.75593 0.53203 0.93783 0.92500 0.75482 0.08275 0.05736 0.21750 1.17438 0.81412 0.75512 0.52401 0.94318 0.91609 0.76541 0.14168 -0.02618 0.23125 1.17399 0.81429 0.72545 0.81952 0.98262 0.87223 0.97148 0.21437 0.11793 0.18487 0.51506 0.23588 0.50751 0.21862 0.50892 0.20436 0.51812 0.23108 0.51723 0.24334 0.51827 0.24293 0.49322 0.20587 0.47698 0.14987 0.49260 0.21004 -1.2174 -0.6313 2.6803 3.0108 -90.9898 -113.9631 -119.7019 13.1945 4.5219 1.6075 17.2285 -5.7449 -11.4836 13.1945 4.5219 1.6075 -110.4936 12.2119 79.9476 -70.0893 74.2102 72.2527 -46.6188 25.6187 36.1214 -2.1494 -4364.0483 -1448.4267 -384.8477 389.6298 343.8894 187.2213 76.4509 300.1534 47.4905 -1071.4438 -1001.0515 -331.2282 -30.1162 67.8749 91.4575 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 0 258.1863999999998 AuxInfo=1/0/N:17,16,15,14,12,13,9,8,11,10,7,2,5,6;18,3,4,1/E:(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062903 0.000000 1.620413 3.004275 0.000000 1.619290 2.974003 2.810903 0.000000 5.241656 3.865937 5.376291 6.638846 0.000000 3.374999 2.832508 3.408886 4.933096 2.275904 0.000000 4.033698 2.835892 4.090595 5.480162 1.291910 1.291446 0.000000 5.094213 3.757908 4.752913 6.288852 2.969964 3.546309 2.520698 0.000000 5.488991 4.232359 5.091571 6.415758 4.366743 4.742200 3.828841 1.453257 0.000000 3.850078 2.438732 3.791097 5.113833 2.380216 2.373854 1.475817 1.437238 2.467330 0.000000 2.912240 1.371540 3.189377 3.902932 3.511022 2.923275 2.480353 2.503413 2.863577 1.420384 0.000000 4.846405 3.691417 4.630866 5.468040 5.062827 5.020553 4.300635 2.500054 1.435952 2.825390 2.452812 0.000000 3.611204 2.423597 3.725806 4.166555 4.733307 4.302285 3.797024 2.880867 2.461770 2.458439 1.436289 1.388462 0.000000 6.243232 4.976139 5.779256 7.562622 2.938916 4.033879 2.980085 1.436581 2.484352 2.539640 3.837971 3.799344 4.316337 0.000000 6.856414 5.662727 6.309869 7.756784 5.353482 5.966219 5.008608 2.489485 1.430498 3.778885 4.293968 2.492292 3.765900 2.841744 0.000000 7.435088 6.202236 6.839610 8.686780 4.263102 5.398308 4.375301 2.459228 2.840362 3.799424 4.961512 4.276297 5.133908 1.396340 2.444972 0.000000 7.710336 6.499525 7.080206 8.780796 5.319727 6.240836 5.231097 2.859710 2.458330 4.294535 5.154373 3.770748 4.919795 2.458677 1.396298 1.429349 0.000000 1.900873 2.948938 2.926128 2.879837 5.112200 3.119685 4.128229 5.976310 6.727521 4.591637 4.042669 6.339515 5.121409 6.876637 8.111639 8.201923 8.758739 0.000000 5.585968 4.577692 5.339254 5.978312 6.137101 6.090942 5.396250 3.484361 2.183790 3.920976 3.448207 1.095635 2.157440 4.665945 2.706136 4.898260 4.097996 7.208651 0.000000 3.510738 2.623696 3.859079 3.622157 5.624333 4.987393 4.649194 3.974137 3.465278 3.434886 2.170366 2.175894 1.094101 5.409979 4.665411 6.206321 5.902814 5.162611 2.517892 0.000000 6.362528 5.140657 5.961915 7.789820 2.296129 3.648053 2.654624 2.194573 3.478174 2.798160 4.211516 4.688231 4.976820 1.092286 3.933748 2.157710 3.445575 6.691378 5.630764 6.050769 0.000000 7.370546 6.254301 6.820755 8.093803 6.376823 6.877999 5.967162 3.476456 2.179388 4.644624 4.911328 2.704507 4.089057 3.937558 1.095836 3.444673 2.169127 8.783303 2.454853 4.807441 5.029565 0.000000 8.329054 7.125461 7.694428 9.647613 4.713445 6.009166 5.025536 3.449475 3.935249 4.691669 5.941612 5.371190 6.205921 2.157636 3.431817 1.094921 2.187440 8.954886 5.974341 7.284939 2.477681 4.344409 0.000000 8.755872 7.575362 8.065711 9.793880 6.325557 7.302792 6.300549 3.954436 3.452601 5.389290 6.222019 4.656601 5.891475 3.443220 2.166686 2.190175 1.094824 9.836445 4.798103 6.825285 4.338991 2.506681 2.513129 0.000000 2.429342 2.983827 3.788825 2.975797 5.316923 3.652784 4.473675 6.361266 7.088457 4.930705 4.269828 6.620386 5.324234 7.308352 8.506917 8.656806 9.198363 1.098067 7.469048 5.262231 7.120786 9.158434 9.428574 10.288875 0.000000 2.430915 2.986945 3.052007 3.753069 4.245339 2.195653 3.332385 5.418861 6.356357 4.065720 3.859690 6.202973 5.116396 6.147336 7.697707 7.496636 8.192419 1.097100 7.164675 5.384569 5.839827 8.470978 8.168299 9.267168 1.827807 0.000000 2.443169 3.939541 3.175057 3.131074 6.059565 3.943505 5.060726 6.859542 7.571149 5.524930 4.973963 7.152856 5.953249 7.729309 8.924984 9.025146 9.571675 1.099314 7.970974 5.921538 7.533397 9.567380 9.757076 10.631331 1.831603 1.842241 0.000000 0.7545093 0.2468729 0.2045256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 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 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 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 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 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 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 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 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 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 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= 8515 NPrTT= 43769 LenC2= 7520 LenP2D= 24466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1251.33695261090 -1251.03608076801 0.300871842880 -1251.34680887851 -0.310728110494 -1250.95484089183 0.391967986682 -1252.00596004208 -1.051119150254 -1251.97841322379 0.027546818287 -1252.02123053630 -0.042817312506 -1252.03111505097 -0.009884514667 -1252.03133141130 -0.000216360334 -1252.03138784842 -0.000056437117 -1252.03139583859 -0.000007990169 -1252.03128723544 0.000108603150 -1252.03128538187 0.000001853569 -1252.03128779622 -0.000002414358 -1252.03128774548 0.000000050749 -1252.03128782013 -0.000000074655 -1252.03128784622 -0.000000026088 -1252.03128784789 -0.000000001670 -1252.03128784806 -0.000000000169 -1252.03128784804 0.000000000021 -1252.03128784802 0.000000000019 -1252.03128785 21 1.249585245786e+03 -5.905268375839e+03 1.922426062656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78981542e-01 -2.48358444e-01 1.05451689e+00 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.034822533 0.119108975 0.016571561 -0.006418150 0.020525266 -0.036893058 -0.040914032 -0.129037179 0.155720630 0.097003819 -0.065319237 -0.172166580 -0.061490986 0.064292302 -0.046481601 0.081477377 0.023894473 0.035847219 -0.013280954 -0.068056987 0.010397864 0.005912803 0.017506977 -0.005081608 -0.002572162 -0.016884009 0.002607628 -0.015314239 -0.015906025 0.004576903 -0.013542037 -0.003932070 0.009875248 -0.017201273 -0.003682009 0.005275564 0.013185777 -0.000725043 -0.003018477 0.011350339 0.014387795 -0.003574767 0.009248586 -0.010962111 -0.000327398 -0.015334065 -0.001350008 0.004371614 -0.013622586 0.007819339 0.001419474 0.028085126 0.094062779 0.029134206 -0.000473910 -0.001148272 0.000175160 -0.001401499 0.000748548 -0.002138730 -0.001673831 -0.003184220 0.000524899 -0.000458702 -0.003773359 0.000776762 -0.001141262 0.002714903 -0.000138844 -0.003792304 -0.001988849 0.000967259 -0.000565350 -0.011299975 -0.004718529 0.000016747 -0.015723570 -0.002755169 -0.002260699 -0.012088436 -0.000947233 0.172166580 0.041727066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1252.14272506163 -1252.14293395313 -0.000208891498 -1252.14287939322 0.000054559906 -1252.14293536688 -0.000055973657 -1252.14293692279 -0.000001555909 -1252.14297286540 -0.000035942610 -1252.14297050299 0.000002362409 -1252.14297319487 -0.000002691887 -1252.14297301896 0.000000175915 -1252.14297320846 -0.000000189500 -1252.14297327133 -0.000000062869 -1252.14297327215 -0.000000000821 -1252.14297327221 -0.000000000060 -1252.14297327220 0.000000000005 -1252.14297327220 0.000000000000 -1252.14297327 15 1.247254545293e+03 -5.810347867342e+03 1.877187242175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307182 -18.815637 -18.815309 -18.808959 -18.801096 -18.798497 -14.224989 -10.001669 -9.989707 -9.966582 -9.960801 -9.952020 -9.942974 -9.937981 -9.934753 -9.934296 -9.933592 -9.932255 -7.899317 -5.919674 -5.917352 -5.915826 -1.123667 -1.000669 -0.967635 -0.953917 -0.909468 -0.831825 -0.780171 -0.758563 -0.735093 -0.702327 -0.697179 -0.646143 -0.606577 -0.591895 -0.578286 -0.551707 -0.506206 -0.503703 -0.488899 -0.471752 -0.466232 -0.457361 -0.452526 -0.445087 -0.440783 -0.423449 -0.413868 -0.408023 -0.404087 -0.400158 -0.387554 -0.377386 -0.367736 -0.338261 -0.334558 -0.330783 -0.297921 -0.289932 -0.285416 -0.277594 -0.273658 -0.271063 -0.262530 -0.252755 -0.249759 -0.243134 -0.224537 -0.167217 -0.142749 -0.096098 -0.079770 -0.064077 -0.036696 -0.020235 0.004888 0.022138 0.046294 0.075964 0.086978 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22.540750 22.548966 22.575044 22.633395 22.658198 22.695695 22.733211 22.758510 31.315596 41.369762 41.390262 41.447840 41.509455 41.545967 191.439961 121.098016 29.116484 29.116677 29.117675 29.118753 29.118776 22.047250 15.955748 15.952775 15.953610 15.953584 15.953491 15.953952 15.953747 15.955040 15.954665 15.955429 15.954253 18.405309 17.467154 17.473241 17.477063 2.495641 2.607753 2.804418 2.645576 2.888315 1.590608 1.705432 1.694312 1.893672 1.743802 1.749526 1.937458 2.418675 1.536224 1.852585 1.814906 1.421659 2.064444 1.883701 1.931801 1.485116 1.928854 1.680832 1.803152 1.889317 1.425303 1.449848 1.333492 1.504858 1.905151 1.407069 1.382263 1.599170 1.482548 1.676012 1.448396 1.302578 1.609831 2.378888 2.359939 2.208740 2.326206 2.400065 2.396500 2.380004 1.541641 1.588300 2.866611 2.712405 1.632360 2.944209 1.760689 1.623245 2.588493 2.912521 1.838019 3.065085 1.633304 1.312101 1.342339 1.876284 1.596660 1.206116 1.585826 1.355783 1.227795 1.501993 1.455349 1.683466 2.273793 1.289052 2.104196 1.314825 1.391249 1.300538 1.358673 1.693390 1.387919 2.135964 1.794715 2.253736 1.411245 1.466177 2.018393 1.895670 1.663981 1.728496 1.616067 1.553246 2.128688 2.009226 2.127862 1.652419 1.712019 2.152608 1.726541 1.865342 2.328128 1.773170 2.095293 2.209030 2.377831 2.248552 2.091183 2.397750 2.376593 2.180163 2.187098 2.249435 2.186150 2.082150 2.152819 2.578532 2.727634 2.640537 2.792010 2.472219 2.625435 2.565990 2.590755 2.482923 2.713799 2.519776 2.378429 2.534083 2.457101 2.199626 2.552242 2.298790 2.324054 2.614885 2.630316 2.459109 2.557827 2.835027 2.980239 2.932681 2.946252 2.852070 2.955816 3.020642 2.947274 2.981237 2.918009 2.782941 2.736293 2.720821 2.913326 3.035245 2.753499 2.912863 2.807487 2.769267 2.774524 3.715500 4.689743 3.114674 4.109430 3.539411 4.899993 5.257715 5.401359 13.855073 13.882471 13.822829 29.654831 57.411864 57.406964 57.395138 57.402015 57.399764 57.413751 57.404318 57.402436 57.399770 57.390641 57.376863 80.066993 105.858221 105.857213 105.850829 105.841810 105.837938 495.198614 1.247254545293D+03 PT10436.300S 2018-02-27T14:14:26.000+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 S O O O O O N C C C C C C C C C C C H H H H H H H H H 1.265993 -0.482715 -0.541293 -0.499720 -0.176321 -0.193994 0.036000 0.237587 0.448984 0.032888 0.258676 -0.448701 -0.297633 -0.355961 -0.426351 -0.251694 -0.239055 -0.876754 0.249054 0.273868 0.286715 0.250798 0.239422 0.238794 0.300901 0.373154 0.297359 0.00000 -18.79850 -14.22499 -10.00167 -9.98971 -9.96658 -9.96080 -9.95202 -9.94297 -9.93798 -9.93475 -9.93430 -9.93359 -9.93225 -7.89932 -5.91967 -5.91735 -5.91583 -1.12367 -1.00067 -0.96763 -0.95392 -0.90947 -0.83182 -0.78017 -0.75856 -0.73509 -0.70233 -0.69718 -0.64614 -0.60658 -0.59189 -0.57829 -0.55171 -0.50621 -0.50370 -0.48890 -0.47175 -0.46623 -0.45736 -0.45253 -0.44509 -0.44078 -0.42345 -0.41387 -0.40802 -0.40409 -0.40016 -0.38755 -0.37739 -0.36774 -0.33826 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30718 -18.81564 -18.81531 -18.80896 -18.80110 -18.79850 -14.22499 -10.00167 -9.98971 -9.96658 -9.96080 -9.95202 -9.94297 -9.93798 -9.93475 -9.93430 -9.93359 -9.93225 -7.89932 -5.91967 -5.91735 -5.91583 -1.12367 -1.00067 -0.96763 -0.95392 -0.90947 -0.83182 -0.78017 -0.75856 -0.73509 -0.70233 -0.69718 -0.64614 -0.60658 -0.59189 -0.57829 -0.55171 -0.50621 -0.50370 -0.48890 -0.47175 -0.46623 -0.45736 -0.45253 -0.44509 -0.44078 -0.42345 -0.41387 -0.40802 -0.40409 -0.40016 -0.38755 -0.37739 -0.36774 -0.33826 -0.33456 -0.33078 -0.29792 -0.28993 -0.28542 -0.27759 -0.27366 -0.27106 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0.13287 0.22871 1.17438 0.81402 0.75449 0.56073 0.93044 0.91411 0.77175 0.08319 0.09055 0.22337 1.17437 0.81401 0.75398 0.55383 0.90395 0.94894 0.76278 0.06160 0.16307 0.20660 1.17438 0.81400 0.75390 0.55797 0.89942 0.94760 0.76737 0.08149 0.19730 0.22739 1.17442 0.81412 0.75668 0.53853 0.91958 0.92601 0.75657 0.07768 0.05663 0.22290 1.17442 0.81413 0.75706 0.53662 0.93246 0.91287 0.75657 0.14569 -0.02890 0.22800 1.17432 0.81420 0.74211 0.81900 0.92816 0.78394 0.97113 0.19140 0.12330 0.20034 0.51362 0.23757 0.50867 0.22179 0.51126 0.21414 0.51474 0.23421 0.51462 0.24554 0.51474 0.24632 0.49952 0.21028 0.49415 0.17128 0.50025 0.21350 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 S O O O O O N C C C C C C C C C C C H H H H H H H H H 1.019764 -0.363926 -0.490059 -0.492050 -0.188667 -0.206624 0.013466 0.255109 0.443195 0.148911 0.162653 -0.434647 -0.317039 -0.343126 -0.420815 -0.243117 -0.228918 -0.747905 0.248819 0.269541 0.274595 0.251049 0.239840 0.238935 0.290194 0.334575 0.286247 0.00000 -1.11245376e+00 -1.52475541e-01 3.32589431e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8276 -0.3876 0.0845 2.8553 -89.3952 -111.4492 -119.7674 16.8106 -5.9337 4.0890 17.4754 -4.5786 -12.8968 16.8106 -5.9337 4.0890 -121.3289 11.5925 19.5733 -76.9023 89.4404 28.6523 -36.9491 20.4247 16.4007 -3.6522 -4429.4576 -1422.0263 -431.4119 425.3065 2.3996 120.5086 72.8126 59.7665 35.8887 -1107.0778 -946.5959 -329.2107 -2.3025 8.6339 31.1063 0 -1252.1429733 7.238E-9 1.079E-4 12.9925137,-3.4040646,-9.5884491,12.4982728,-4.4115662,3.0400875 C01 [X(C11H9N1O5S1)] -1.1124538 -0.1524755 0.0332589 @ -0.000073239 -0.000413937 0.000343666 -0.000165064 0.000045571 -0.000026027 0.000143543 -0.000002009 -0.000272214 -0.000096891 0.000128286 0.000059371 0.000158349 -0.000140806 0.000090202 -0.000073061 -0.000012853 -0.000052540 -0.000136438 0.000048450 0.000070886 -0.000109078 -0.000039486 -0.000004935 -0.000009592 0.000066048 0.000041697 0.000074090 0.000267246 -0.000017897 0.000218161 -0.000073525 -0.000138483 0.000037821 0.000004360 -0.000054229 -0.000039889 -0.000031220 0.000044864 0.000118923 0.000009183 -0.000042822 0.000018865 -0.000022384 -0.000011068 -0.000047422 -0.000013674 0.000036671 -0.000032520 0.000017050 -0.000014561 -0.000002266 0.000407127 -0.000143970 0.000005005 -0.000008006 0.000000271 -0.000013926 -0.000007547 0.000000435 -0.000001676 -0.000008060 0.000021487 0.000001835 -0.000020039 0.000002835 -0.000004152 0.000008836 0.000000080 -0.000013256 -0.000005253 0.000012917 0.000027410 -0.000037844 0.000039913 0.000013130 -0.000086611 0.000015219 0.000001338 -0.000078904 -0.000001767 258.1863999999998 AuxInfo=1/0/N:17,16,15,14,12,13,9,8,11,10,7,2,5,6;18,3,4,1/E:(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000269613 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H9NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1863999999998 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,9,8,11,10,7,2,5,6;18,3,4,1/E:(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4022.inp" -scrdir="/scratch/" chk=000269613-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 000269613 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000413 0.000118 0.037889 0.012397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.067233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.7630870524 206 480 206 69 69 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 0 258.1863999999998 AuxInfo=1/0/N:17,16,15,14,12,13,9,8,11,10,7,2,5,6;18,3,4,1/E:(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062903 0.000000 1.620413 3.004275 0.000000 1.619289 2.974002 2.810904 0.000000 5.241657 3.865938 5.376290 6.638846 0.000000 3.374999 2.832508 3.408885 4.933095 2.275905 0.000000 4.033698 2.835893 4.090594 5.480162 1.291910 1.291446 0.000000 5.094213 3.757907 4.752912 6.288851 2.969963 3.546308 2.520698 0.000000 5.488991 4.232358 5.091570 6.415758 4.366744 4.742200 3.828841 1.453257 0.000000 3.850078 2.438732 3.791096 5.113833 2.380217 2.373854 1.475817 1.437238 2.467330 0.000000 2.912240 1.371540 3.189377 3.902932 3.511022 2.923274 2.480353 2.503413 2.863577 1.420383 0.000000 4.846405 3.691416 4.630866 5.468041 5.062827 5.020553 4.300635 2.500055 1.435952 2.825390 2.452812 0.000000 3.611205 2.423596 3.725806 4.166555 4.733307 4.302285 3.797024 2.880868 2.461770 2.458439 1.436289 1.388462 0.000000 6.243231 4.976139 5.779254 7.562622 2.938916 4.033878 2.980084 1.436580 2.484352 2.539640 3.837971 3.799344 4.316336 0.000000 6.856414 5.662726 6.309868 7.756784 5.353482 5.966219 5.008608 2.489485 1.430498 3.778884 4.293967 2.492291 3.765899 2.841744 0.000000 7.435089 6.202236 6.839610 8.686780 4.263102 5.398309 4.375301 2.459229 2.840363 3.799424 4.961512 4.276298 5.133908 1.396340 2.444973 0.000000 7.710336 6.499524 7.080206 8.780796 5.319727 6.240836 5.231097 2.859710 2.458330 4.294536 5.154373 3.770748 4.919795 2.458677 1.396299 1.429350 0.000000 1.900874 2.948939 2.926128 2.879837 5.112201 3.119685 4.128230 5.976310 6.727521 4.591637 4.042670 6.339516 5.121410 6.876637 8.111639 8.201923 8.758740 0.000000 5.585968 4.577691 5.339254 5.978312 6.137101 6.090942 5.396250 3.484362 2.183790 3.920976 3.448207 1.095635 2.157440 4.665945 2.706135 4.898261 4.097997 7.208652 0.000000 3.510737 2.623695 3.859079 3.622156 5.624333 4.987393 4.649194 3.974137 3.465278 3.434886 2.170366 2.175895 1.094101 5.409978 4.665411 6.206322 5.902814 5.162611 2.517893 0.000000 6.362529 5.140657 5.961915 7.789821 2.296129 3.648054 2.654624 2.194573 3.478174 2.798161 4.211516 4.688232 4.976821 1.092286 3.933748 2.157710 3.445575 6.691379 5.630765 6.050769 0.000000 7.370545 6.254300 6.820754 8.093803 6.376823 6.877998 5.967161 3.476456 2.179387 4.644623 4.911327 2.704506 4.089056 3.937558 1.095836 3.444673 2.169127 8.783303 2.454853 4.807441 5.029564 0.000000 8.329054 7.125460 7.694426 9.647612 4.713444 6.009166 5.025536 3.449475 3.935249 4.691669 5.941612 5.371189 6.205921 2.157636 3.431818 1.094920 2.187440 8.954886 5.974341 7.284938 2.477680 4.344408 0.000000 8.755872 7.575362 8.065711 9.793880 6.325557 7.302793 6.300549 3.954437 3.452601 5.389290 6.222019 4.656601 5.891474 3.443220 2.166686 2.190176 1.094824 9.836445 4.798103 6.825286 4.338991 2.506680 2.513129 0.000000 2.429342 2.983828 3.788825 2.975796 5.316924 3.652784 4.473676 6.361266 7.088457 4.930705 4.269828 6.620386 5.324234 7.308352 8.506917 8.656806 9.198363 1.098067 7.469048 5.262230 7.120787 9.158433 9.428574 10.288875 0.000000 2.430916 2.986945 3.052007 3.753068 4.245340 2.195653 3.332386 5.418861 6.356357 4.065720 3.859690 6.202974 5.116397 6.147336 7.697707 7.496636 8.192419 1.097099 7.164675 5.384568 5.839828 8.470978 8.168300 9.267169 1.827806 0.000000 2.443169 3.939542 3.175057 3.131074 6.059565 3.943504 5.060726 6.859541 7.571149 5.524929 4.973963 7.152856 5.953249 7.729308 8.924983 9.025146 9.571675 1.099313 7.970974 5.921537 7.533397 9.567379 9.757075 10.631331 1.831603 1.842240 0.000000 C11H9NO5S 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 0 258.1863999999998 AuxInfo=1/0/N:17,16,15,14,12,13,9,8,11,10,7,2,5,6;18,3,4,1/E:(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s7s8;s2s10;s9;s11s12;s8;s9;s14;s15s16;s1;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7545092 0.2468729 0.2045256 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7520 LenP2D= 24466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1251.37365208193 -1251.54781389234 -0.174161810414 -1244.67905506457 6.868758827773 -1251.62019699721 -6.941141932633 -1251.83415083839 -0.213953841186 -1251.79547567405 0.038675164342 -1252.07502060640 -0.279544932348 -1252.13096579565 -0.055945189255 -1252.13111209790 -0.000146302252 -1252.14084383350 -0.009731735594 -1252.14257060170 -0.001726768202 -1252.14268634088 -0.000115739183 -1252.14287228788 -0.000185946991 -1252.14288392150 -0.000011633630 -1252.14301561650 -0.000131694998 -1252.14300035121 0.000015265289 -1252.14301623157 -0.000015880361 -1252.14301668417 -0.000000452592 -1252.14301671587 -0.000000031704 -1252.14301689096 -0.000000175095 -1252.14301690761 -0.000000016641 -1252.14301690848 -0.000000000870 -1252.14301690905 -0.000000000579 -1252.14301690912 -0.000000000064 -1252.14301690910 0.000000000024 -1252.14301691 25 1.247254365131e+03 -5.810347674486e+03 1.877187205394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746206. 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= 21321 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= 1.13D-14 1.19D-09 XBig12= 2.36D+03 3.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 9.54D+02 7.87D+00. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 5.36D+00 3.97D-01. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 6.25D-03 8.75D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 1.99D-06 1.39D-04. 18 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 2.04D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 5.58D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.296 -4.487 181.039 -7.839 5.368 99.277 918.338 -111.001 457.871 5.190 4.148 275.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.900S 2018-02-27T14:22:00.000+01:00 -88.30720 -18.81564 -18.81532 -18.80896 -18.80111 -18.79850 -14.22499 -10.00166 -9.98969 -9.96659 -9.96079 -9.95202 -9.94297 -9.93797 -9.93475 -9.93429 -9.93359 -9.93225 -7.89933 -5.91969 -5.91736 -5.91584 -1.12367 -1.00067 -0.96764 -0.95392 -0.90947 -0.83182 -0.78017 -0.75856 -0.73510 -0.70232 -0.69717 -0.64614 -0.60658 -0.59189 -0.57828 -0.55170 -0.50621 -0.50370 -0.48890 -0.47175 -0.46623 -0.45736 -0.45253 -0.44509 -0.44079 -0.42345 -0.41387 -0.40802 -0.40408 -0.40016 -0.38755 -0.37738 -0.36773 -0.33826 -0.33455 -0.33078 -0.29792 -0.28993 -0.28542 -0.27760 -0.27366 -0.27107 -0.26253 -0.25276 -0.24976 -0.24313 -0.22454 -0.16722 -0.14275 -0.09609 -0.07977 -0.06408 -0.03668 -0.02024 0.00488 0.02214 0.04630 0.07597 0.08699 0.09502 0.09968 0.11071 0.11350 0.12764 0.13288 0.13817 0.14582 0.15270 0.16135 0.17774 0.19343 0.19931 0.21220 0.22198 0.22654 0.22855 0.23703 0.24019 0.24854 0.25658 0.26035 0.27440 0.28681 0.30378 0.31096 0.32228 0.32740 0.32930 0.34074 0.34256 0.35284 0.36175 0.36603 0.37348 0.37766 0.38885 0.39527 0.39992 0.40445 0.42152 0.42900 0.44682 0.45194 0.47577 0.48129 0.48923 0.51687 0.52305 0.54463 0.55257 0.55623 0.57251 0.58736 0.59795 0.60016 0.60881 0.61534 0.62543 0.63862 0.65563 0.67579 0.68651 0.69594 0.70098 0.71922 0.72530 0.74636 0.75616 0.76896 0.78925 0.79193 0.81394 0.84411 0.86198 0.90067 0.90108 0.91448 0.92264 0.94769 0.96439 0.96811 0.97683 0.98253 0.99540 1.03584 1.07065 1.10587 1.11639 1.14162 1.14977 1.18814 1.20077 1.22312 1.28853 1.32587 1.34919 1.40566 1.43563 1.44207 1.58339 1.66970 1.74937 5.03073 5.06294 5.08743 7.22542 22.21598 22.44507 22.49739 22.54076 22.54897 22.57505 22.63340 22.65820 22.69570 22.73322 22.75852 31.31560 41.36975 41.39025 41.44783 41.50945 41.54596 191.43994 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 S O O O O O N C C C C C C C C C C C H H H H H H H H H 1.019625 -0.363863 -0.490014 -0.492027 -0.188642 -0.206627 0.013401 0.255099 0.443094 0.149072 0.162631 -0.434628 -0.317030 -0.343178 -0.420801 -0.243103 -0.228898 -0.747905 0.248812 0.269520 0.274616 0.251038 0.239850 0.238925 0.290196 0.334580 0.286259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N C C C C C C C C C C C 1.019625 -0.363863 -0.490014 -0.492027 -0.188642 -0.206627 0.013401 0.255099 0.443094 0.149072 0.162631 -0.185817 -0.047510 -0.068562 -0.169763 -0.003253 0.010028 0.163130 0.00000 -1.10731395e+00 -1.88220690e-01 -8.73291061e-03 3.51296094e+02 -4.48708935e+00 1.81038584e+02 -7.83855170e+00 5.36819809e+00 9.92773329e+01 -5.4819 0.0001 0.0012 0.0013 7.3390 10.0858 32.3607 38.5401 64.7919 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 32.3191 38.4890 64.7871 85.0014 90.9924 113.2365 132.7968 155.0086 169.3602 193.8307 199.2136 220.6623 249.1455 291.0454 318.9384 327.8203 355.9196 374.8047 403.5730 426.5502 440.4078 488.4523 520.6346 536.5169 565.2622 593.9518 631.8816 654.9439 709.7453 720.2242 741.4763 766.1022 791.2009 831.7616 839.1673 845.5749 886.6794 914.9392 947.9610 965.6955 986.2313 987.8436 999.6114 1015.1826 1038.9973 1041.5052 1142.6922 1155.6619 1182.0601 1210.8886 1223.0546 1239.0361 1279.2571 1308.1942 1329.8163 1364.0416 1399.7169 1405.3493 1407.0071 1427.4150 1430.0972 1444.6795 1501.8134 1555.2125 1590.9095 1622.3276 3032.7875 3133.3853 3140.9463 3146.8911 3165.7563 3173.9914 3183.5814 3184.0915 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