Gaussian 09 GINC-KIMIK2077 CBGUSER 000299057 EM64L-G09RevD.01 20-Apr-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 210.18819999999994 0 1 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2936.inp" -scrdir="/scratch/" chk=000299057.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 000299057 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 32 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 31.9720718 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 5 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 15 15 15 6 12 11 12 12 13 14 7 8 11 9 10 9 16 10 17 18 19 15 20 21 22 23 24 25 26 27 28 1.7648 1.8186 1.2137 1.2106 1.3735 1.4773 1.4819 1.4006 1.4065 1.498 1.3932 1.3999 1.3992 1.0903 1.3951 1.095 1.0964 1.0907 1.5016 1.1068 1.1064 1.1028 1.1025 1.1087 1.1026 1.0976 1.0979 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 13 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 5 1 1 3 4 4 4 20 20 21 4 4 4 23 23 24 11 11 11 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 12 13 14 14 8 11 11 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 5 15 15 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.5677 123.216 119.3947 117.3893 119.6668 122.6566 117.6762 123.5814 114.7222 121.6253 120.3247 120.7142 118.9604 120.4803 119.0825 120.4372 119.0787 121.0084 119.9025 118.82 121.3196 119.8604 120.9461 121.2022 117.8492 123.0248 111.5288 125.4396 111.2382 111.2332 110.8201 108.7541 107.2748 107.3526 110.6924 110.3562 110.6852 107.9048 109.2807 107.832 112.1475 111.7612 110.6719 107.8388 107.2954 106.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 16 16 5 5 17 17 2 2 2 5 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 9 10 3 4 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 9 16 9 16 10 17 10 17 2 15 2 15 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 26 27 28 26 27 28 -29.5903 153.4387 8.9452 -171.9571 1.1225 -179.8061 -178.9387 0.1328 58.9821 -62.4213 178.2331 -120.9579 117.6388 -1.7068 119.4916 0.1069 -119.1826 -60.5661 -179.9508 60.7598 -0.1018 -179.8033 179.6381 -0.0634 -0.4954 179.5052 179.7519 -0.2475 -167.5347 13.0387 12.2101 -167.2166 -177.0186 4.1524 -0.2501 -179.0791 176.7011 -3.396 -0.3353 179.5676 0.4681 179.3103 -179.8252 -0.983 0.707 -179.1973 -179.2936 0.8021 -125.7571 113.0045 -5.979 53.668 -67.5704 173.4461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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= 7260 NPrTT= 36399 LenC2= 6322 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.92D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00270 0.00516 0.00592 0.00650 0.00726 0.01032 0.01702 0.01924 0.02044 0.02075 0.02102 0.02117 0.02159 0.02209 0.02416 0.02524 0.03176 0.05852 0.07111 0.07160 0.07280 0.07370 0.07466 0.07605 0.10855 0.14453 0.15606 0.15867 0.15942 0.15999 0.16005 0.16027 0.16047 0.16079 0.16216 0.16342 0.16908 0.17214 0.19908 0.21544 0.22232 0.23400 0.24327 0.24578 0.24992 0.25174 0.25585 0.25908 0.27085 0.31759 0.32249 0.32718 0.32911 0.32982 0.33363 0.33375 0.33433 0.33587 0.33901 0.33929 0.34019 0.34239 0.34408 0.34726 0.34977 0.35916 0.37865 0.41114 0.41814 0.43532 0.45440 0.45926 0.47009 0.50067 0.53595 0.73485 0.89372 RFO step: Lambda=-4.79909426D-07. 1 2 3 0.00263382 0.00000450 0.00000000 0.00000276 0.00000070 0.00000070 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 3.46937 3.62372 2.39430 2.37136 2.60546 2.78266 2.79356 2.68486 2.68663 2.84092 2.67219 2.67943 2.66391 2.06888 2.65763 2.06905 2.06311 2.06890 2.88317 2.08201 2.09210 2.08651 2.09103 2.07805 2.08969 2.09007 2.08995 2.07928 1.76951 2.17892 2.06697 2.03497 2.07412 2.14032 2.06874 2.13541 2.04337 2.10220 2.11077 2.10072 2.07168 2.10600 2.06287 2.11427 2.08382 2.09694 2.10235 2.08935 2.09134 2.10249 2.10547 2.10359 2.07412 2.13112 1.96521 2.18672 1.93567 1.94961 1.89919 1.89891 1.88355 1.89535 1.92604 1.90036 1.92353 1.90758 1.90056 1.90561 1.93693 1.93843 1.90333 1.87454 1.90516 1.90491 -0.87358 2.33910 0.14650 -3.01185 0.00760 3.13181 -3.05811 0.06610 0.51529 -1.60626 2.58459 -2.70093 1.46071 -0.63163 2.07381 -0.01990 -2.10965 -0.99815 -3.09185 1.10158 -0.00789 3.14040 3.13361 -0.00129 -0.00561 -3.13673 3.13608 0.00496 -3.13414 0.00708 0.00736 -3.13461 -3.07577 0.07942 -0.00760 -3.13560 3.06628 -0.08183 -0.00565 3.12942 0.01442 -3.14080 -3.13376 -0.00580 0.01230 -3.12273 -3.14008 0.00808 -2.09648 2.10275 0.00282 1.04549 -1.03847 -3.13840 0.00015 -0.00003 0.00004 0.00023 -0.00005 0.00014 0.00001 0.00004 0.00003 -0.00009 0.00001 0.00000 0.00004 0.00004 0.00010 0.00003 0.00000 -0.00003 0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 -0.00001 -0.00005 0.00006 0.00001 -0.00008 0.00007 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00005 0.00003 0.00007 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00010 0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00008 0.00001 -0.00011 -0.00005 0.00006 -0.00004 -0.00006 0.00001 0.00000 0.00012 0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00009 0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00013 0.00020 -0.00004 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00008 -0.00007 0.00000 0.00008 -0.00011 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00059 -0.00101 0.00001 0.00004 0.00003 0.00007 -0.00038 -0.00035 -0.00011 -0.00009 -0.00001 0.00030 0.00032 0.00040 0.00007 0.00008 0.00010 -0.00032 -0.00031 -0.00028 -0.00014 -0.00016 -0.00004 -0.00006 0.00012 0.00006 0.00003 -0.00003 0.00007 0.00040 0.00017 0.00049 -0.00023 -0.00027 0.00021 0.00017 0.00017 0.00018 -0.00023 -0.00022 -0.00002 0.00001 0.00000 0.00003 0.00007 0.00006 0.00012 0.00011 0.00044 0.00040 0.00044 0.00011 0.00008 0.00011 0.00071 0.00003 0.00010 0.00037 -0.00038 0.00039 0.00013 0.00011 0.00006 -0.00048 -0.00013 -0.00007 0.00006 0.00014 0.00027 0.00010 0.00003 -0.00014 0.00021 0.00002 0.00004 -0.00007 -0.00010 0.00004 0.00006 -0.00003 0.00015 0.00002 -0.00027 -0.00005 0.00000 0.00026 0.00008 -0.00041 0.00034 -0.00022 0.00002 0.00025 0.00005 -0.00023 0.00018 -0.00017 -0.00018 0.00035 -0.00017 0.00000 0.00016 -0.00004 0.00000 0.00004 -0.00010 -0.00020 0.00029 -0.00056 0.00029 0.00028 0.00018 0.00038 -0.00003 -0.00014 -0.00009 -0.00032 -0.00003 -0.00007 -0.00009 -0.00010 0.00020 0.00009 0.00071 -0.00003 -0.00047 -0.00013 -0.00013 0.00006 -0.00210 -0.00277 -0.00125 -0.00104 0.00232 0.00253 -0.00118 -0.00097 -0.00138 -0.00158 -0.00140 0.00205 0.00184 0.00203 0.00293 0.00312 0.00310 -0.00027 -0.00008 -0.00009 -0.00086 -0.00037 0.00013 0.00062 0.00069 0.00078 -0.00026 -0.00017 -0.00278 -0.00216 -0.00180 -0.00117 0.00046 0.00117 0.00115 0.00186 -0.00068 -0.00020 -0.00132 -0.00084 -0.00005 -0.00076 -0.00054 -0.00125 0.00038 -0.00010 0.00029 -0.00019 0.00033 0.00004 0.00030 -0.00030 -0.00058 -0.00032 0.00063 0.00004 -0.00001 0.00032 -0.00032 0.00034 0.00007 0.00012 0.00006 -0.00036 -0.00006 -0.00008 0.00004 0.00013 0.00027 0.00009 0.00002 -0.00013 0.00022 0.00001 0.00004 -0.00006 -0.00009 0.00003 0.00007 -0.00001 0.00015 0.00004 -0.00036 0.00000 0.00001 0.00022 0.00011 -0.00042 0.00031 -0.00035 0.00021 0.00020 0.00000 -0.00022 0.00021 -0.00017 -0.00016 0.00033 -0.00012 -0.00001 0.00012 -0.00003 -0.00002 0.00005 -0.00009 -0.00013 0.00023 -0.00048 0.00021 0.00028 0.00026 0.00027 0.00000 -0.00014 -0.00006 -0.00035 -0.00002 -0.00010 -0.00009 -0.00010 0.00023 0.00009 0.00069 0.00000 -0.00046 -0.00011 -0.00013 0.00000 -0.00269 -0.00378 -0.00124 -0.00100 0.00234 0.00259 -0.00156 -0.00132 -0.00149 -0.00167 -0.00141 0.00234 0.00216 0.00243 0.00299 0.00320 0.00320 -0.00058 -0.00038 -0.00037 -0.00100 -0.00052 0.00009 0.00056 0.00081 0.00084 -0.00023 -0.00020 -0.00271 -0.00176 -0.00163 -0.00068 0.00024 0.00091 0.00136 0.00203 -0.00051 -0.00002 -0.00155 -0.00106 -0.00008 -0.00075 -0.00054 -0.00122 0.00045 -0.00004 0.00041 -0.00008 0.00076 0.00044 0.00074 -0.00018 -0.00050 -0.00021 3.47000 3.62376 2.39428 2.37168 2.60514 2.78300 2.79363 2.68498 2.68669 2.84056 2.67213 2.67935 2.66395 2.06902 2.65790 2.06914 2.06313 2.06878 2.88339 2.08203 2.09213 2.08645 2.09094 2.07808 2.08976 2.09006 2.09010 2.07932 1.76915 2.17891 2.06699 2.03519 2.07423 2.13991 2.06905 2.13506 2.04358 2.10241 2.11077 2.10050 2.07189 2.10583 2.06271 2.11460 2.08370 2.09692 2.10247 2.08932 2.09132 2.10254 2.10538 2.10346 2.07435 2.13064 1.96543 2.18699 1.93593 1.94987 1.89919 1.89877 1.88349 1.89500 1.92602 1.90026 1.92344 1.90748 1.90078 1.90569 1.93762 1.93843 1.90287 1.87443 1.90503 1.90491 -0.87627 2.33532 0.14526 -3.01284 0.00994 3.13440 -3.05967 0.06478 0.51380 -1.60793 2.58319 -2.69858 1.46287 -0.62920 2.07680 -0.01670 -2.10645 -0.99873 -3.09223 1.10121 -0.00888 3.13988 3.13369 -0.00073 -0.00480 -3.13589 3.13585 0.00476 -3.13684 0.00532 0.00573 -3.13529 -3.07553 0.08032 -0.00624 -3.13357 3.06577 -0.08185 -0.00720 3.12836 0.01435 -3.14156 -3.13430 -0.00702 0.01275 -3.12278 -3.13966 0.00800 -2.09572 2.10319 0.00356 1.04530 -1.03897 -3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000041 0.009576 0.002635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.090195e-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 5 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 15 15 15 6 12 11 12 12 13 14 7 8 11 9 10 9 16 10 17 18 19 15 20 21 22 23 24 25 26 27 28 1.8359 1.9176 1.267 1.2549 1.3787 1.4725 1.4783 1.4208 1.4217 1.5034 1.4141 1.4179 1.4097 1.0948 1.4064 1.0949 1.0917 1.0948 1.5257 1.1018 1.1071 1.1041 1.1065 1.0997 1.1058 1.106 1.106 1.1003 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 6 12 12 13 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 5 1 1 3 4 4 4 20 20 21 4 4 4 23 23 24 11 11 11 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 12 13 14 14 8 11 11 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 5 15 15 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.3856 124.8428 118.4289 116.5951 118.8386 122.6315 118.5299 122.35 117.0763 120.4474 120.9379 120.3623 118.6987 120.6647 118.1937 121.1389 119.3941 120.1456 120.4557 119.7107 119.8247 120.4636 120.6345 120.5268 118.8386 122.1041 112.5985 125.2897 110.9058 111.7042 108.8158 108.7996 107.9196 108.5953 110.3541 108.8825 110.2101 109.2965 108.8939 109.1832 110.9777 111.0638 109.0525 107.4031 109.1575 109.1431 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 16 16 5 5 17 17 2 2 2 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 9 10 3 4 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 9 16 9 16 10 17 10 17 2 15 2 15 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 26 27 28 26 27 -50.0526 134.0204 8.3937 -172.5661 0.4354 179.4394 -175.2167 3.7872 29.5242 -92.0318 148.0863 -154.7517 83.6924 -36.1895 118.8203 -1.1401 -120.8741 -57.1897 -177.1501 63.1158 -0.4519 179.9318 179.5425 -0.0738 -0.3212 -179.7212 179.6842 0.2842 -179.5727 0.4056 0.4217 -179.6 -176.2287 4.5502 -0.4356 -179.6568 175.6849 -4.6885 -0.324 179.3027 0.8265 -179.9549 -179.551 -0.3323 0.7047 -178.9195 -179.9131 0.4627 -120.1196 120.4786 0.1615 59.902 -59.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689270 0.000000 2.678162 7.534369 0.000000 2.650883 9.040664 2.297865 0.000000 4.543943 2.363662 5.179450 6.754133 0.000000 1.764784 4.988675 3.064219 4.093797 2.783469 0.000000 4.067719 3.626709 4.103439 5.934322 1.400571 2.406983 0.000000 3.984342 2.793465 5.293311 6.436274 1.406497 2.406027 2.426902 0.000000 2.788461 4.785793 2.846974 4.555114 2.428600 1.393229 1.399166 2.803200 0.000000 2.672166 4.185469 4.398980 5.198138 2.432145 1.399864 2.807447 1.395141 2.438455 0.000000 6.038710 1.213662 6.551346 8.229098 1.498024 4.280558 2.543608 2.485874 3.820325 3.780416 0.000000 1.818623 7.751698 1.210562 1.373500 5.433660 2.872665 4.566130 5.239232 3.192769 4.104937 6.895995 0.000000 2.886510 9.545569 3.641412 1.477333 7.383015 4.608169 6.770958 6.806371 5.400548 5.449611 8.878365 2.508406 0.000000 4.069329 10.166009 2.819291 1.481854 7.835385 5.334747 6.870120 7.677386 5.538892 6.519387 9.264812 2.465839 2.528361 0.000000 6.935035 2.369795 6.907201 8.848392 2.569123 5.186438 2.972567 3.831163 4.367395 4.991830 1.501575 7.480428 9.685995 9.710209 0.000000 4.936862 3.976064 4.472170 6.519250 2.170283 3.390796 1.090268 3.421224 2.150262 3.897648 2.784669 5.151423 7.497734 7.286213 2.629297 0.000000 4.837234 2.467158 6.335307 7.342633 2.162070 3.405918 3.413684 1.095024 3.898105 2.166415 2.660360 6.209536 7.581397 8.625954 4.136141 4.320493 0.000000 2.983001 5.751455 2.138754 4.115183 3.420661 2.171913 2.165512 3.899594 1.096445 3.433870 4.706383 2.777652 5.171334 4.887065 5.004402 2.473741 4.994498 0.000000 2.787883 4.840028 4.960615 5.304340 3.418773 2.176376 3.898118 2.156695 3.429602 1.090711 4.642252 4.425480 5.266218 6.706796 5.948164 4.988326 2.492961 4.339191 0.000000 2.785947 9.189552 3.995658 2.142936 7.143176 4.431079 6.711712 6.411436 5.415436 5.039929 8.614646 2.843126 1.106808 3.278016 9.522649 7.536326 7.083121 5.384809 4.696564 0.000000 2.815334 9.441031 4.013003 2.142539 7.327659 4.561729 6.749099 6.721797 5.390387 5.363097 8.818922 2.864573 1.106372 3.256650 9.682254 7.494992 7.477334 5.202364 5.154326 1.799021 0.000000 3.987892 10.637078 4.431358 2.134698 8.466800 5.698861 7.821669 7.895830 6.443285 6.537500 9.960662 3.409435 1.102831 2.567117 10.738750 8.509403 8.657975 6.136477 6.315942 1.779382 1.779919 0.000000 4.665229 10.905799 3.574131 2.136788 8.563589 6.023019 7.557817 8.415059 6.206249 7.233436 10.002261 3.192294 2.821782 1.102468 10.441390 7.938996 9.373106 5.492163 7.401692 3.781790 3.297183 2.609510 0.000000 4.344000 9.900067 2.382850 2.137336 7.553122 5.294718 6.470477 7.588227 5.226169 6.566046 8.915999 2.546533 3.466439 1.108729 9.201360 6.742063 8.590682 4.440876 6.920463 4.136284 4.120639 3.654608 1.787820 0.000000 4.676280 10.729139 3.569916 2.136789 8.443645 5.958515 7.558322 8.207965 6.259759 7.034216 9.861009 3.190488 2.823138 1.102588 10.329626 8.009688 9.101780 5.691992 7.127331 3.335914 3.763718 2.590708 1.798302 1.787089 0.000000 6.849789 3.133215 6.497072 8.529574 2.833969 5.153829 2.950100 4.097132 4.249434 5.112065 2.168436 7.176108 9.467201 9.278965 1.097600 2.498164 4.522787 4.773079 6.091645 9.303212 9.582204 10.481552 10.066313 8.699472 9.834866 0.000000 7.001171 3.063124 6.837666 8.836710 2.926968 5.308708 2.970610 4.275380 4.324869 5.310329 2.163882 7.464968 9.722524 9.651736 1.097867 2.368666 4.715535 4.810376 6.321511 9.678521 9.643328 10.767650 10.294478 9.104998 10.362378 1.774353 0.000000 7.968249 2.521520 7.993057 9.925299 3.498347 6.208469 4.060637 4.620012 5.454294 5.881505 2.153153 8.560959 10.739255 10.791392 1.101584 3.716233 4.709802 6.105820 6.769438 10.535793 10.733926 11.796343 11.535606 10.276371 11.388397 1.771197 1.766543 0.000000 1.7504723 0.2140250 0.1933086 -9.98147 -9.94587 -9.94555 -9.94023 -9.91436 -9.91373 -9.91184 -9.90975 -9.90746 -9.89035 -7.70639 -5.72927 -5.72295 -5.71646 -0.99824 -0.97284 -0.87772 -0.80525 -0.74739 -0.69742 -0.68725 -0.67355 -0.66402 -0.63773 -0.56469 -0.56138 -0.50897 -0.49969 -0.47560 -0.44119 -0.43999 -0.42775 -0.42247 -0.40681 -0.40148 -0.39366 -0.38476 -0.37904 -0.37252 -0.37154 -0.36350 -0.35996 -0.35365 -0.34465 -0.32993 -0.32146 -0.31132 -0.30172 -0.26650 -0.23847 -0.22644 -0.22295 -0.20550 -0.19722 -0.08311 -0.04334 -0.01925 0.00113 0.02423 0.02739 0.06800 0.08221 0.09142 0.10046 0.10900 0.11294 0.13197 0.13659 0.14012 0.14328 0.14613 0.15663 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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 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 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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 0.74102 1.22738 0.97735 1.00734 1.07856 0.83607 1.79140 1.79922 1.80718 0.21103 0.21011 0.20957 0.62217 0.71785 0.81088 0.31603 0.59146 0.87711 1.13245 0.85923 0.97351 0.84292 1.26293 1.18197 0.95933 0.35319 0.28160 0.34423 1.13242 0.85926 0.96948 0.83348 1.23673 1.09372 1.08995 0.37619 0.23608 0.38032 1.15916 0.83117 0.81882 0.66722 0.94382 0.96144 1.17775 0.04625 0.09753 0.40602 1.17434 0.81390 0.75541 0.43963 0.90867 0.92422 0.79064 -0.08506 -0.25433 0.22271 1.17436 0.81395 0.75253 0.60241 0.84894 0.95967 0.80871 -0.03845 -0.00333 0.24797 1.17436 0.81393 0.75211 0.57322 0.93102 0.94272 0.75084 0.03491 0.15431 0.24321 1.17438 0.81399 0.75549 0.54527 0.93511 0.94282 0.73893 0.09710 0.13470 0.21611 1.17433 0.81400 0.75211 0.52909 0.93619 0.93769 0.76098 -0.03822 0.07218 0.21292 1.17434 0.81403 0.75153 0.53494 0.92564 0.93352 0.77417 0.00298 0.14734 0.22537 1.17456 0.81383 0.79559 0.29856 0.91919 0.89959 0.67698 0.07249 0.06181 0.16285 1.17443 0.81429 0.78842 0.31998 0.87394 0.87756 0.79575 0.06011 0.11938 0.18588 1.17424 0.81443 0.73284 0.70882 0.92336 0.81177 0.95569 0.18774 0.09814 0.21864 1.17426 0.81441 0.73297 0.70718 0.88879 0.85793 0.93731 0.17206 0.15552 0.19490 1.17416 0.81424 0.72734 0.71003 0.93482 0.89865 0.92323 0.25545 0.16774 0.20568 0.51895 0.23413 0.51019 0.21259 0.50506 0.20127 0.51572 0.22853 0.50775 0.23541 0.50890 0.23711 0.51060 0.25363 0.51233 0.25132 0.50219 0.22076 0.51210 0.25038 0.50811 0.24733 0.50773 0.25307 0.50619 0.23461 5.7005 1.0556 -0.2424 5.8025 -81.2175 -93.1075 -97.8942 -12.8958 1.1923 2.1124 9.5222 -2.3677 -7.1545 -12.8958 1.1923 2.1124 188.1782 -16.7217 -83.2448 -18.1985 63.1953 -38.3248 -17.5028 0.6722 -25.2304 -6.8134 -5758.0881 -794.1594 -221.9398 -362.0757 91.6108 -110.8940 52.7826 53.7749 46.2559 -1136.3671 -1052.1543 -175.5629 25.0775 15.5133 -40.0538 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 0 210.18819999999994 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.860346 0.000000 2.794559 7.388236 0.000000 2.758626 9.085211 2.339806 0.000000 4.666747 2.409679 5.092927 6.810474 0.000000 1.835911 5.079567 3.044381 4.159080 2.834234 0.000000 4.153711 3.704945 4.123250 6.007190 1.420765 2.437932 0.000000 4.105157 2.832472 5.130235 6.464133 1.421705 2.442306 2.447121 0.000000 2.854544 4.872178 2.961203 4.656473 2.462743 1.414062 1.409678 2.831494 0.000000 2.784019 4.238659 4.250646 5.231875 2.457345 1.417894 2.824486 1.406356 2.458056 0.000000 6.168139 1.267008 6.441413 8.272890 1.503351 4.337009 2.565570 2.514549 3.855543 3.816513 0.000000 1.917587 7.761378 1.254869 1.378749 5.460237 2.904771 4.634496 5.214338 3.302213 4.074923 6.912756 0.000000 3.009836 9.766631 3.695710 1.472520 7.560802 4.753755 6.897570 7.004247 5.517700 5.650625 9.057616 2.527671 0.000000 4.166546 10.089017 2.822004 1.478286 7.807272 5.357584 6.886855 7.614072 5.608430 6.479603 9.208319 2.454976 2.510513 0.000000 7.078805 2.428351 6.916333 8.953162 2.607784 5.270546 3.008665 3.898910 4.418198 5.064850 1.525709 7.574473 9.876418 9.735175 0.000000 5.014115 4.060512 4.555847 6.602007 2.188525 3.423489 1.094806 3.445483 2.160558 3.919207 2.803297 5.246788 7.599748 7.322834 2.643753 0.000000 4.966438 2.472842 6.122275 7.352187 2.165847 3.443846 3.430596 1.094892 3.926157 2.183836 2.680741 6.158037 7.798862 8.527724 4.198492 4.340549 0.000000 3.008134 5.839909 2.501703 4.262513 3.452437 2.177631 2.176989 3.923233 1.091750 3.446800 4.739848 2.979185 5.243755 5.045871 5.050324 2.488866 5.017901 0.000000 2.882467 4.895979 4.759124 5.305139 3.451230 2.180172 3.919197 2.176624 3.446837 1.094817 4.690419 4.346828 5.479767 6.631525 6.035457 5.013861 2.527623 4.347061 0.000000 2.516098 9.182987 3.949900 2.130726 7.092115 4.288340 6.611140 6.367499 5.282569 4.973050 8.582821 2.711706 1.101755 3.414057 9.535532 7.430129 7.071224 5.221346 4.643879 0.000000 3.385748 10.233405 4.221942 2.144695 7.974513 5.162340 7.223709 7.490026 5.817786 6.148943 9.475041 3.089994 1.107090 2.996201 10.229745 7.864823 8.323340 5.431356 6.034654 1.796011 0.000000 4.005409 10.627299 4.406486 2.106228 8.471355 5.700999 7.845773 7.866263 6.488834 6.512004 9.955103 3.350491 1.104135 2.609967 10.794158 8.548078 8.609964 6.220770 6.254148 1.783692 1.795647 0.000000 4.737548 10.870225 3.586799 2.132515 8.529706 6.035167 7.521225 8.388112 6.208543 7.235956 9.941186 3.179181 2.773452 1.106523 10.402233 7.890496 9.336580 5.523684 7.404478 3.828868 2.859811 2.834964 0.000000 4.396058 9.686572 2.331116 2.108734 7.419508 5.240218 6.421520 7.398593 5.251551 6.407956 8.745351 2.496577 3.430737 1.099657 9.142361 6.737844 8.347489 4.620102 6.715025 4.213159 3.906827 3.656002 1.799399 0.000000 4.797632 10.639354 3.572465 2.130172 8.447152 6.013686 7.637802 8.146416 6.396942 6.992820 9.833673 3.189365 2.814766 1.105819 10.432024 8.128126 8.985075 5.943942 7.022466 3.646231 3.487377 2.486381 1.799911 1.797561 0.000000 7.057198 3.157405 6.466254 8.637425 2.905560 5.296222 2.979716 4.238090 4.321273 5.265379 2.181581 7.271844 9.685578 9.277181 1.106016 2.433814 4.666379 4.823215 6.271463 9.439666 10.085896 10.555874 9.964179 8.591532 9.949666 0.000000 7.025038 3.160249 6.943947 8.930073 2.904035 5.292740 2.970316 4.241236 4.309512 5.269145 2.182619 7.564560 9.822379 9.723169 1.105954 2.417327 4.674897 4.808663 6.281859 9.524628 10.058745 10.796093 10.290155 9.150489 10.509065 1.782725 0.000000 8.104637 2.528978 7.978786 10.018324 3.516728 6.281072 4.089961 4.666235 5.498739 5.937430 2.152783 8.640030 10.928927 10.799893 1.100310 3.735219 4.749164 6.150361 6.840569 10.553921 11.298745 11.836242 11.485365 10.195636 11.471126 1.797966 1.797754 0.000000 1.6216889 0.2082524 0.1916824 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= 177 177 177 177 177 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 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 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 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 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 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 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 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 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 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= 7260 NPrTT= 36399 LenC2= 6298 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.83D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1028.96363499841 -1028.67332616642 0.290308831991 -1029.19231967373 -0.518993507306 -1029.26861802582 -0.076298352092 -1029.29360236429 -0.024984338471 -1029.32440335655 -0.030800992258 -1029.32646636268 -0.002063006125 -1029.32656015517 -0.000093792497 -1029.32658694364 -0.000026788462 -1029.32679694370 -0.000210000061 -1029.32679310894 0.000003834759 -1029.32679770513 -0.000004596194 -1029.32679767812 0.000000027009 -1029.32679777885 -0.000000100722 -1029.32679778170 -0.000000002852 -1029.32679778180 -0.000000000105 -1029.32679778179 0.000000000008 -1029.32679778181 -0.000000000015 -1029.32679778 18 1.026064076223e+03 -4.496862834200e+03 1.402308425831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24276337e+00 4.15313255e-01 -9.53598698e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 0.019060023 -0.033949850 0.012463398 -0.045639078 -0.063812277 0.003043220 -0.029177050 0.066990527 -0.017394371 0.017636570 0.000253136 -0.002460682 -0.012002411 -0.001125528 -0.000878710 -0.000029391 0.003918955 -0.002060795 0.001648246 0.007590798 -0.000729148 -0.001816117 -0.011313293 -0.000021893 -0.001661151 0.020373878 0.003884586 -0.008426317 -0.009248908 -0.001627905 0.040409678 0.049301949 -0.002596459 0.031996449 -0.038715507 0.007593117 -0.000105207 -0.003516133 0.000442637 -0.005759087 0.005268731 -0.000393564 -0.012413369 0.013087010 -0.003335518 -0.001124749 0.002621683 0.000166458 -0.001122284 0.001046356 -0.000062047 -0.002104682 -0.004403746 -0.000020324 0.002790770 -0.001750607 -0.000381798 -0.000457901 0.000278715 0.001297114 -0.000444351 -0.000844861 -0.000495677 -0.001113300 0.004464379 -0.000939160 0.001850488 -0.000843966 0.001652826 -0.000437979 -0.006084514 0.001743597 0.001314248 -0.001794403 -0.001225057 0.004381770 0.002461322 -0.002697944 0.003028001 0.003171445 0.004293514 -0.000281820 -0.003425287 0.000740587 0.066990527 0.016187755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.34266882989 -1029.34277769263 -0.000108862731 -1029.34277054507 0.000007147560 -1029.34277850586 -0.000007960790 -1029.34278731910 -0.000008813248 -1029.34278723985 0.000000079258 -1029.34278740580 -0.000000165957 -1029.34278749782 -0.000000092014 -1029.34278753743 -0.000000039613 -1029.34278753787 -0.000000000438 -1029.34278753794 -0.000000000069 -1029.34278753795 -0.000000000014 -1029.34278753795 -0.000000000004 -1029.34278754 13 1.025183145784e+03 -4.463191885385e+03 1.386041828787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -88.103041 -18.759436 -18.749485 -14.058569 -10.029951 -9.987956 -9.951578 -9.948410 -9.941518 -9.922106 -9.920767 -9.919750 -9.917552 -9.914887 -9.897342 -7.704422 -5.727478 -5.722300 -5.714302 -0.973801 -0.943710 -0.878288 -0.795576 -0.731882 -0.692505 -0.685380 -0.674943 -0.662522 -0.636397 -0.561303 -0.558542 -0.509915 -0.500687 -0.467771 -0.442114 -0.438388 -0.426111 -0.420375 -0.407168 -0.395518 -0.393780 -0.385021 -0.378959 -0.372982 -0.364415 -0.359411 -0.358577 -0.355309 -0.340123 -0.332530 -0.312273 -0.309057 -0.303647 -0.254811 -0.239509 -0.226272 -0.225590 -0.210574 -0.198866 -0.095217 -0.046631 -0.030025 -0.020176 0.005439 0.009102 0.065034 0.084790 0.088532 0.092290 0.101331 0.106760 0.126953 0.137089 0.138748 0.140370 0.147882 0.151180 0.157993 0.170230 0.173823 0.177332 0.187378 0.195833 0.200113 0.204551 0.211566 0.228560 0.247850 0.253761 0.260743 0.263397 0.268689 0.278302 0.284054 0.296368 0.302371 0.314614 0.319634 0.328520 0.332545 0.340755 0.346713 0.359368 0.365961 0.379266 0.387895 0.395434 0.399095 0.410729 0.414366 0.425916 0.434768 0.438092 0.449236 0.459345 0.492717 0.496494 0.501748 0.519970 0.554192 0.578560 0.596884 0.603200 0.611579 0.615398 0.628210 0.659317 0.673083 0.681646 0.699423 0.726826 0.749932 0.763016 0.773393 0.794336 0.830795 0.847175 0.858313 0.878422 0.892743 0.900418 0.924360 0.949569 0.963567 0.974697 1.007335 1.030173 1.035570 1.048915 1.053202 1.065302 1.086202 1.092488 1.095034 1.111273 1.135335 1.173738 1.213261 1.222994 1.316591 1.358563 1.368893 1.464076 1.637130 1.657601 5.125199 5.166998 5.282657 7.458015 22.287348 22.365770 22.487236 22.508685 22.549926 22.563573 22.571058 22.613770 22.656499 22.705127 22.772633 31.462777 41.523484 41.542659 191.717223 121.095959 29.117270 29.117287 22.047360 15.959092 15.956978 15.955988 15.957686 15.957584 15.953923 15.954321 15.954678 15.954386 15.954403 15.954644 18.392279 17.452017 17.460653 17.471839 2.505236 2.620837 2.081170 1.547512 1.848521 1.605967 1.644452 1.574018 1.590530 1.814828 1.692290 1.476124 1.576328 1.363409 1.424139 1.055496 1.479722 1.733660 1.516070 1.408323 1.031152 1.435812 1.222214 1.033525 1.529916 1.469914 1.590465 1.457576 1.692212 1.273914 1.513877 1.555550 1.529087 1.843590 1.594573 1.329125 2.167147 1.980300 1.768260 2.346386 1.779758 1.418444 2.171372 2.176522 2.022432 2.298512 1.494186 1.319171 1.243141 1.318490 1.751414 1.146517 1.056920 1.079692 1.241521 1.218134 1.096100 1.348478 1.282845 1.106175 1.117533 1.399123 1.201372 1.321334 1.565289 1.198049 1.610893 1.297199 1.353098 1.345120 1.644895 1.679743 1.524800 1.764749 1.550813 1.144382 1.508276 1.932735 1.530353 1.866996 1.705984 1.515337 1.821297 1.848878 2.002687 2.141708 2.080537 1.464211 2.012454 2.068693 1.633214 1.753024 2.306049 1.955338 1.920943 2.255062 2.362366 2.507598 2.379613 2.690888 2.502979 2.339511 2.795748 2.679072 2.510306 2.322432 3.104846 2.222389 2.470339 2.315104 2.136313 2.472826 2.568540 2.573851 2.513583 2.717541 2.503541 2.898182 2.816431 2.773166 2.919735 2.972896 2.856272 2.926310 2.788189 2.968055 2.936320 2.789810 2.851462 2.830521 2.936509 2.581415 2.785248 2.642199 2.749013 2.689373 2.718834 2.518967 2.653849 2.671755 2.655165 2.758112 3.970043 2.947561 5.135749 5.127464 13.857143 13.851011 13.890933 29.783410 57.410302 57.396178 57.412528 57.391242 57.395814 57.407314 57.406218 57.392044 57.385517 57.397821 57.382092 80.072204 105.846440 105.844985 495.285174 1.025183145784D+03 PT7769.200S 2018-04-20T13:22:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S 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 0.168243 -0.191352 -0.207648 -0.109176 0.309877 -0.166751 -0.370640 -0.353891 -0.151271 -0.283864 0.124539 -0.009747 -0.625665 -0.635329 -0.811364 0.246918 0.277223 0.293669 0.255750 0.256841 0.253989 0.235768 0.236350 0.277054 0.237519 0.244562 0.239200 0.259197 0.00000 -9.98796 -9.95158 -9.94841 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 0.74106 1.22731 0.97832 1.00715 1.07966 0.86288 1.78997 1.80003 1.80496 0.21186 0.21062 0.21023 0.59495 0.71881 0.77743 0.36186 0.67564 0.84133 1.13255 0.85915 0.97689 0.86715 1.24495 1.15855 0.95817 0.37320 0.31120 0.34614 1.13253 0.85917 0.97538 0.85685 1.21299 1.07373 1.08934 0.37066 0.28033 0.37200 1.15918 0.83118 0.82087 0.66590 0.94024 0.99834 1.13960 0.04659 0.14867 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0.25883 0.51048 0.25741 0.50493 0.21634 0.51045 0.25403 0.50458 0.25515 0.50479 0.25810 0.50591 0.23413 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 S 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 0.105929 -0.227950 -0.222984 -0.105309 0.309000 -0.139284 -0.353226 -0.339978 -0.168337 -0.264440 0.124749 0.028360 -0.605722 -0.618289 -0.789529 0.243269 0.279615 0.270529 0.253336 0.260194 0.245755 0.230614 0.232108 0.278739 0.235516 0.240266 0.237117 0.259954 0.00000 2.33253158e+00 5.44625606e-01 4.24222812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9287 1.3843 1.0783 6.1829 -80.1419 -92.2643 -98.4653 -11.8687 -3.5306 2.4787 10.1486 -1.9738 -8.1748 -11.8687 -3.5306 2.4787 200.1270 -6.9347 -76.6494 -18.6158 66.7484 -8.0500 -15.9410 4.3689 -22.0290 -1.1719 -5857.6571 -757.8511 -300.5018 -316.0615 -101.5801 -64.1701 53.1199 1.3362 47.0595 -1142.6665 -1075.1419 -181.2488 -7.4725 -1.0306 -22.6623 0 -1029.3427875 4.471E-9 6.459E-5 7.545253,-1.4675031,-6.0777499,-8.8240884,-2.6249238,1.8428304 C01 [X(C11H13N1O2S1)] 2.3325316 0.5446256 0.4242228 @ 0.000128687 -0.000001603 0.000006612 -0.000017990 -0.000021727 -0.000048865 -0.000159122 0.000141489 -0.000110653 -0.000052493 0.000119981 0.000055061 -0.000123374 -0.000090741 -0.000018778 -0.000179721 0.000023502 0.000074173 0.000013833 0.000039948 -0.000058342 -0.000040153 -0.000034525 -0.000013924 0.000051138 -0.000010180 0.000039405 0.000134823 -0.000017840 -0.000054188 0.000103993 0.000012451 0.000135330 0.000220074 -0.000183152 0.000060965 -0.000002417 -0.000086279 -0.000025978 0.000027440 0.000016760 -0.000008902 0.000055807 0.000023907 -0.000069218 -0.000042860 0.000023028 0.000019943 -0.000041053 -0.000001125 -0.000002334 0.000003483 0.000015959 -0.000046982 -0.000006502 0.000035968 -0.000010595 0.000017546 -0.000024039 0.000013148 0.000036901 -0.000045811 0.000015236 -0.000023722 0.000007573 0.000030056 -0.000034563 0.000001834 -0.000005702 -0.000003663 0.000015312 0.000014744 -0.000012441 -0.000015799 -0.000027954 -0.000034239 0.000049817 0.000017720 -0.000010051 0.000021034 0.000037675 -0.000009361 -0.000015742 -0.000017653 210.18819999999994 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000299057 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10735.inp" -scrdir="/scratch/" chk=000299057-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 000299057 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 32 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 31.9720718 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| 0.000274 0.000079 0.069289 0.024602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995603e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.6241793927 184 424 184 59 59 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 0 210.18819999999994 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.860346 0.000000 2.794559 7.388236 0.000000 2.758626 9.085210 2.339805 0.000000 4.666747 2.409678 5.092928 6.810474 0.000000 1.835911 5.079567 3.044380 4.159079 2.834235 0.000000 4.153711 3.704944 4.123250 6.007189 1.420765 2.437932 0.000000 4.105156 2.832472 5.130235 6.464132 1.421705 2.442306 2.447121 0.000000 2.854544 4.872178 2.961203 4.656472 2.462744 1.414061 1.409679 2.831493 0.000000 2.784019 4.238659 4.250646 5.231875 2.457346 1.417894 2.824485 1.406356 2.458055 0.000000 6.168138 1.267007 6.441413 8.272890 1.503351 4.337009 2.565570 2.514549 3.855544 3.816513 0.000000 1.917588 7.761378 1.254868 1.378748 5.460238 2.904771 4.634497 5.214338 3.302213 4.074924 6.912757 0.000000 3.009836 9.766631 3.695709 1.472519 7.560803 4.753755 6.897570 7.004247 5.517700 5.650625 9.057616 2.527670 0.000000 4.166546 10.089017 2.822003 1.478286 7.807272 5.357583 6.886854 7.614071 5.608429 6.479603 9.208318 2.454975 2.510513 0.000000 7.078804 2.428350 6.916333 8.953161 2.607784 5.270546 3.008665 3.898910 4.418198 5.064849 1.525709 7.574474 9.876418 9.735175 0.000000 5.014114 4.060511 4.555847 6.602006 2.188525 3.423488 1.094805 3.445482 2.160558 3.919206 2.803297 5.246788 7.599747 7.322833 2.643753 0.000000 4.966437 2.472842 6.122275 7.352186 2.165847 3.443847 3.430597 1.094893 3.926157 2.183836 2.680741 6.158038 7.798862 8.527723 4.198492 4.340549 0.000000 3.008134 5.839909 2.501704 4.262513 3.452437 2.177631 2.176988 3.923232 1.091750 3.446800 4.739848 2.979186 5.243755 5.045871 5.050324 2.488865 5.017900 0.000000 2.882467 4.895979 4.759124 5.305138 3.451230 2.180172 3.919196 2.176624 3.446837 1.094817 4.690418 4.346829 5.479767 6.631525 6.035456 5.013860 2.527623 4.347061 0.000000 2.516098 9.182987 3.949899 2.130726 7.092115 4.288340 6.611140 6.367499 5.282568 4.973050 8.582821 2.711706 1.101755 3.414057 9.535532 7.430128 7.071223 5.221346 4.643879 0.000000 3.385749 10.233405 4.221942 2.144695 7.974513 5.162340 7.223710 7.490026 5.817786 6.148943 9.475042 3.089994 1.107090 2.996201 10.229745 7.864823 8.323340 5.431356 6.034655 1.796012 0.000000 4.005409 10.627298 4.406486 2.106228 8.471356 5.700999 7.845773 7.866262 6.488834 6.512004 9.955103 3.350490 1.104135 2.609968 10.794158 8.548078 8.609964 6.220770 6.254148 1.783693 1.795647 0.000000 4.737549 10.870224 3.586799 2.132516 8.529706 6.035167 7.521225 8.388112 6.208542 7.235957 9.941186 3.179180 2.773452 1.106523 10.402233 7.890495 9.336581 5.523685 7.404479 3.828869 2.859811 2.834965 0.000000 4.396058 9.686572 2.331115 2.108735 7.419508 5.240218 6.421520 7.398593 5.251550 6.407956 8.745351 2.496576 3.430737 1.099657 9.142361 6.737843 8.347489 4.620102 6.715025 4.213160 3.906827 3.656003 1.799399 0.000000 4.797633 10.639354 3.572464 2.130173 8.447153 6.013686 7.637803 8.146416 6.396942 6.992821 9.833673 3.189365 2.814766 1.105819 10.432025 8.128126 8.985075 5.943942 7.022467 3.646231 3.487378 2.486382 1.799911 1.797561 0.000000 7.057197 3.157404 6.466254 8.637424 2.905559 5.296222 2.979716 4.238090 4.321273 5.265379 2.181580 7.271844 9.685577 9.277180 1.106016 2.433814 4.666379 4.823214 6.271463 9.439665 10.085896 10.555874 9.964179 8.591531 9.949666 0.000000 7.025037 3.160249 6.943947 8.930073 2.904034 5.292740 2.970315 4.241236 4.309512 5.269145 2.182619 7.564561 9.822379 9.723169 1.105954 2.417327 4.674897 4.808663 6.281858 9.524628 10.058745 10.796093 10.290155 9.150489 10.509066 1.782725 0.000000 8.104637 2.528978 7.978786 10.018323 3.516727 6.281072 4.089960 4.666236 5.498739 5.937430 2.152783 8.640031 10.928927 10.799892 1.100309 3.735219 4.749164 6.150361 6.840568 10.553921 11.298745 11.836242 11.485365 10.195635 11.471126 1.797966 1.797755 0.000000 C11H13NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:15,13,14,7,8,9,10,11,5,6,12,4,2,3,1/E:(2,3)(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:28SO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1s3s4;s4;s4;s11;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6216892 0.2082524 0.1916824 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= 7260 NPrTT= 36399 LenC2= 6298 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.83D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1028.98537193202 -1028.49269632888 0.492675603140 -1029.08268272252 -0.589986393640 -1029.31003181333 -0.227349090807 -1029.29288193242 0.017149880906 -1029.33122373320 -0.038341800776 -1029.34216220025 -0.010938467053 -1029.34269743643 -0.000535236178 -1029.34273098612 -0.000033549694 -1029.34273425237 -0.000003266250 -1029.34281192178 -0.000077669412 -1029.34281172419 0.000000197598 -1029.34281204456 -0.000000320374 -1029.34281210529 -0.000000060734 -1029.34281214201 -0.000000036715 -1029.34281214437 -0.000000002359 -1029.34281214446 -0.000000000093 -1029.34281214448 -0.000000000017 -1029.34281214453 -0.000000000049 -1029.34281214 19 1.025183013370e+03 -4.463191731548e+03 1.386041726641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 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= 8.48D-15 1.15D-09 XBig12= 5.67D+02 1.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.61D+02 2.98D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 8.06D-01 9.32D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.26D-04 2.26D-03. 59 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 3.53D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 3.13D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 9.22D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.356 -2.065 137.722 7.372 7.756 85.955 440.982 -0.666 299.031 35.306 21.180 150.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.800S 2018-04-20T13:27:46.000+02:00 -88.10305 -18.75942 -18.74948 -14.05856 -10.02995 -9.98796 -9.95159 -9.94841 -9.94151 -9.92212 -9.92078 -9.91976 -9.91756 -9.91489 -9.89734 -7.70443 -5.72748 -5.72231 -5.71431 -0.97380 -0.94371 -0.87829 -0.79559 -0.73189 -0.69251 -0.68538 -0.67494 -0.66252 -0.63640 -0.56131 -0.55855 -0.50992 -0.50069 -0.46777 -0.44211 -0.43839 -0.42611 -0.42038 -0.40717 -0.39552 -0.39378 -0.38502 -0.37896 -0.37298 -0.36441 -0.35941 -0.35857 -0.35531 -0.34013 -0.33253 -0.31227 -0.30906 -0.30365 -0.25481 -0.23951 -0.22627 -0.22559 -0.21058 -0.19886 -0.09522 -0.04664 -0.03002 -0.02018 0.00543 0.00910 0.06504 0.08479 0.08853 0.09229 0.10133 0.10675 0.12697 0.13709 0.13875 0.14038 0.14789 0.15118 0.15799 0.17023 0.17382 0.17733 0.18741 0.19582 0.20011 0.20455 0.21157 0.22856 0.24784 0.25376 0.26072 0.26339 0.26869 0.27830 0.28404 0.29637 0.30236 0.31460 0.31963 0.32852 0.33254 0.34073 0.34673 0.35937 0.36596 0.37926 0.38789 0.39544 0.39908 0.41070 0.41435 0.42592 0.43473 0.43809 0.44921 0.45934 0.49273 0.49649 0.50175 0.51997 0.55420 0.57855 0.59689 0.60321 0.61158 0.61541 0.62820 0.65932 0.67310 0.68167 0.69942 0.72680 0.74993 0.76300 0.77339 0.79433 0.83081 0.84717 0.85831 0.87842 0.89274 0.90042 0.92436 0.94956 0.96355 0.97469 1.00731 1.03017 1.03555 1.04892 1.05321 1.06530 1.08617 1.09248 1.09502 1.11127 1.13533 1.17373 1.21326 1.22298 1.31659 1.35855 1.36889 1.46409 1.63712 1.65760 5.12520 5.16701 5.28269 7.45801 22.28734 22.36577 22.48723 22.50869 22.54993 22.56356 22.57105 22.61376 22.65649 22.70512 22.77262 31.46278 41.52350 41.54266 191.71722 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 S 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 0.105863 -0.227961 -0.222997 -0.105319 0.308845 -0.139346 -0.353216 -0.339933 -0.168254 -0.264397 0.124856 0.028372 -0.605706 -0.618193 -0.789534 0.243278 0.279592 0.270526 0.253340 0.260195 0.245753 0.230609 0.232079 0.278719 0.235489 0.240264 0.237122 0.259955 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 S O O N C C C C C C C C C C C 0.105863 -0.227961 -0.222997 -0.105319 0.308845 -0.139346 -0.109938 -0.060342 0.102272 -0.011057 0.124856 0.028372 0.130852 0.128094 -0.052194 0.00000 2.34481541e+00 4.01504755e-01 5.07512944e-01 2.64355855e+02 -2.06514492e+00 1.37721573e+02 7.37196559e+00 7.75575898e+00 8.59553832e+01 -7.7414 -0.0020 0.0010 0.0019 3.9290 5.5353 27.6346 30.8527 51.3757 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 27.6075 30.8176 51.3627 74.7697 93.1275 108.6404 116.5685 123.9790 157.3318 169.1478 206.0932 239.8388 256.8313 280.1935 332.5438 356.2749 402.5894 403.9883 435.8831 444.6176 478.9591 521.2307 591.6907 603.2523 604.7339 625.7403 651.1323 729.1881 745.8735 828.5271 857.0146 876.7459 946.4026 960.5518 992.6407 1001.9002 1026.9788 1054.9693 1060.9102 1073.7290 1087.2371 1092.0872 1116.4834 1137.8663 1191.9358 1237.3738 1273.0350 1298.7568 1347.2204 1362.1603 1372.6850 1400.7441 1420.2738 1442.9122 1448.2600 1462.6527 1470.9449 1474.7979 1477.0194 1485.1979 1493.2670 1557.9934 1589.8862 1607.2559 1652.3783 2974.3111 2979.2352 2985.8864 3056.3565 3063.3359 3070.3527 3100.5013 3125.9214 3128.8555 3144.8508 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