Gaussian 09 GINC-KIMIK2075 CBGUSER 000035459 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10831.inp" -scrdir="/scratch/" chk=000035459.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 7 8 4 5 7 6 8 9 13 10 14 11 12 10 15 16 17 18 19 20 21 22 1.2457 1.2457 1.395 1.3949 1.457 1.395 1.4572 1.3949 1.0871 1.3949 1.0864 1.5234 1.5234 1.3948 1.086 1.0861 1.0936 1.0929 1.093 1.0926 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 2 2 4 5 5 10 6 6 9 7 7 7 17 17 18 8 8 8 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 7 6 8 8 9 13 13 10 14 14 3 11 11 4 12 12 10 15 15 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.9892 121.2996 118.7112 119.9991 121.2996 118.7013 120.0062 120.6961 119.2976 120.0061 121.7827 118.2049 121.3465 118.4753 120.1782 121.3475 118.4755 120.1771 120.0058 120.0039 119.9903 119.9936 120.0249 119.9812 110.479 109.1773 109.2029 108.8045 108.7148 110.4563 109.64 110.8639 108.9721 110.4833 109.4444 107.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 1 1 1 3 3 3 2 2 2 4 4 4 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 6 8 6 8 9 13 9 13 1 11 1 11 10 14 10 14 2 12 2 12 10 15 10 15 9 16 9 16 17 18 19 17 18 19 20 21 22 20 21 22 6 16 6 16 0.0005 -179.9819 179.9662 -0.0162 -0.0051 179.9999 -179.9717 0.0333 90.0045 -89.9672 -90.0294 89.9989 0.0044 179.0702 179.9873 -0.9469 -30.0452 149.9774 149.9721 -30.0052 0.0047 -179.9495 179.9998 0.0456 -0.0047 179.7887 -179.1036 0.6898 -178.9359 61.4476 -59.4138 1.0365 -118.58 120.5586 -91.1107 146.6375 28.6544 88.8672 -33.3845 -151.3677 0.0002 -179.7933 179.9544 0.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4099 LenP2D= 14535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.42D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00198 0.00352 0.01121 0.01872 0.01948 0.02140 0.02151 0.02155 0.02157 0.02174 0.02181 0.03258 0.03350 0.04597 0.06799 0.06869 0.07139 0.07391 0.15537 0.15853 0.15954 0.15976 0.15998 0.16007 0.16012 0.16087 0.16152 0.16869 0.21623 0.22014 0.22650 0.24545 0.24573 0.24870 0.25064 0.25776 0.29933 0.30620 0.32640 0.34280 0.34310 0.34396 0.34508 0.34540 0.34915 0.35210 0.35270 0.35298 0.35350 0.37148 0.38434 0.42379 0.44850 0.46361 0.46487 0.46612 0.53490 0.84753 0.85009 RFO step: Lambda=-2.99521681D-08. 1 2 3 0.00228840 0.00000444 0.00000000 0.00000383 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.38385 2.39720 2.70209 2.67472 2.87915 2.68588 2.83165 2.66988 2.06954 2.66304 2.06868 2.87960 2.87941 2.67229 2.07009 2.06932 2.07956 2.09578 2.08104 2.09054 2.08860 2.07918 2.07945 2.16856 2.03517 2.08358 2.08192 2.11597 2.11004 2.07493 2.09821 2.11075 2.08970 2.08256 2.08285 2.12508 2.05946 2.09458 2.09984 2.08869 2.09506 2.09104 2.09708 2.08687 2.09766 2.09852 1.96858 1.88793 1.91279 1.89001 1.91446 1.88812 1.93202 1.94762 1.90084 1.87651 1.89633 1.90978 -0.03430 3.04516 3.11125 -0.09248 0.03608 -3.10140 -3.10917 0.03654 2.09126 -1.23695 -1.04646 1.90850 0.00897 3.13025 -3.06923 0.05205 -0.08150 3.07391 2.99676 -0.13101 -0.01203 3.13477 3.12540 -0.01099 0.01525 3.13975 -3.10612 0.01838 -2.75873 1.43447 -0.62045 0.57425 -1.51573 2.71254 -2.00130 2.19265 0.08250 1.12642 -0.96281 -3.07296 -0.01386 -3.13835 3.12251 -0.00199 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00006 -0.00001 -0.00009 0.00002 -0.00011 -0.00002 0.00001 -0.00005 0.00001 0.00014 0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00007 -0.00002 0.00001 -0.00027 0.00026 0.00005 -0.00020 0.00018 -0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00008 0.00020 -0.00004 -0.00019 -0.00008 0.00004 0.00004 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00010 -0.00009 -0.00011 0.00014 0.00008 -0.00013 0.00030 -0.00041 -0.00003 -0.00007 0.00030 -0.00008 0.00002 0.00049 0.00018 0.00064 0.00007 0.00010 -0.00007 -0.00004 -0.00180 -0.00194 -0.00165 -0.00179 -0.00008 0.00005 -0.00054 -0.00041 0.00186 0.00182 0.00234 0.00229 -0.00012 -0.00003 -0.00014 -0.00006 0.00003 0.00009 -0.00010 -0.00004 -0.00139 -0.00156 -0.00130 -0.00127 -0.00144 -0.00117 -0.00356 -0.00341 -0.00302 -0.00352 -0.00336 -0.00298 0.00006 0.00001 -0.00002 -0.00008 0.00000 -0.00004 0.00001 -0.00002 0.00010 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00008 -0.00007 -0.00001 0.00003 -0.00001 -0.00002 0.00007 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00022 0.00013 0.00003 0.00007 -0.00005 0.00005 0.00004 -0.00007 0.00007 0.00002 0.00001 -0.00008 0.00018 0.00054 0.00022 0.00059 -0.00021 -0.00016 -0.00025 -0.00020 -0.00114 -0.00077 -0.00109 -0.00073 -0.00006 0.00008 -0.00043 -0.00029 0.00020 -0.00009 0.00056 0.00028 0.00012 0.00003 0.00007 -0.00002 -0.00003 0.00000 -0.00017 -0.00014 -0.00105 -0.00109 -0.00124 -0.00141 -0.00145 -0.00160 -0.00036 -0.00036 -0.00027 -0.00007 -0.00008 0.00002 0.00000 -0.00003 0.00009 0.00006 -0.00005 -0.00001 -0.00005 -0.00004 0.00001 -0.00001 -0.00008 -0.00001 0.00000 -0.00004 0.00000 0.00008 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00008 -0.00003 0.00000 -0.00029 0.00028 0.00006 -0.00020 0.00018 -0.00005 0.00010 -0.00005 -0.00006 -0.00001 0.00007 0.00018 0.00004 -0.00018 -0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00011 0.00003 -0.00008 0.00021 0.00003 -0.00007 0.00035 -0.00049 0.00004 -0.00005 0.00032 -0.00016 0.00020 0.00103 0.00040 0.00123 -0.00013 -0.00006 -0.00032 -0.00025 -0.00293 -0.00271 -0.00274 -0.00252 -0.00014 0.00013 -0.00097 -0.00070 0.00206 0.00172 0.00290 0.00256 0.00000 -0.00001 -0.00007 -0.00008 0.00001 0.00009 -0.00026 -0.00018 -0.00244 -0.00265 -0.00253 -0.00268 -0.00289 -0.00278 -0.00392 -0.00378 -0.00329 -0.00359 -0.00344 -0.00296 0.00006 -0.00002 0.00007 -0.00001 2.38380 2.39719 2.70204 2.67468 2.87916 2.68587 2.83157 2.66987 2.06954 2.66300 2.06869 2.87968 2.87937 2.67229 2.07009 2.06931 2.07957 2.09578 2.08105 2.09046 2.08868 2.07916 2.07945 2.16827 2.03545 2.08364 2.08172 2.11616 2.10999 2.07503 2.09815 2.11069 2.08969 2.08263 2.08303 2.12512 2.05928 2.09452 2.09990 2.08869 2.09510 2.09101 2.09706 2.08687 2.09768 2.09851 1.96847 1.88796 1.91271 1.89022 1.91449 1.88805 1.93237 1.94713 1.90088 1.87646 1.89664 1.90961 -0.03409 3.04619 3.11165 -0.09125 0.03595 -3.10146 -3.10949 0.03629 2.08833 -1.23967 -1.04920 1.90599 0.00883 3.13038 -3.07021 0.05135 -0.07944 3.07564 2.99966 -0.12845 -0.01203 3.13477 3.12532 -0.01107 0.01526 3.13984 -3.10638 0.01820 -2.76117 1.43182 -0.62298 0.57158 -1.51862 2.70976 -2.00523 2.18888 0.07921 1.12284 -0.96625 -3.07592 -0.01380 -3.13837 3.12258 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.008292 0.002288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318752e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 7 8 4 5 7 6 8 9 13 10 14 11 12 10 15 16 17 18 19 20 21 22 1.2615 1.2685 1.4299 1.4154 1.5236 1.4213 1.4984 1.4128 1.0952 1.4092 1.0947 1.5238 1.5237 1.4141 1.0954 1.095 1.1005 1.109 1.1012 1.1063 1.1052 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 2 2 4 5 5 10 6 6 9 7 7 7 17 17 18 8 8 8 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 7 6 8 8 9 13 13 10 14 14 3 11 11 4 12 12 10 15 15 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.1434 124.2495 116.6067 119.3803 119.2852 121.2362 120.8963 118.8848 120.2185 120.9368 119.7309 119.3222 119.3383 121.7583 117.9983 120.0105 120.3119 119.6729 120.0378 119.8077 120.1538 119.569 120.1872 120.2365 112.7916 108.1705 109.5947 108.2895 109.6904 108.1816 110.6968 111.5902 108.91 107.5159 108.6514 109.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 1 1 1 3 3 3 2 2 2 4 4 4 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 6 8 6 8 9 13 9 13 1 11 1 11 10 14 10 14 2 12 2 12 10 15 10 15 9 16 9 16 17 18 19 17 18 19 20 21 22 20 21 22 6 16 6 -1.965 174.4746 178.2617 -5.2987 2.0674 -177.6969 -178.1422 2.0935 119.8206 -70.8723 -59.9579 109.3492 0.514 179.3504 -175.8541 2.9824 -4.6699 176.1223 171.7015 -7.5063 -0.6891 179.6092 179.0721 -0.6296 0.8737 179.8944 -177.9674 1.0533 -158.0638 82.1891 -35.549 32.9024 -86.8448 155.4172 -114.6663 125.6298 4.7271 64.5391 -55.1648 -176.0675 -0.7942 -179.8144 178.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885351 0.000000 2.358653 2.892388 0.000000 3.249714 2.358789 1.394998 0.000000 3.214272 4.264704 1.394895 2.415986 0.000000 4.508389 3.547476 2.416174 1.394972 2.789684 0.000000 1.245728 2.719419 1.457038 2.486134 2.453857 3.759886 0.000000 3.460090 1.245713 2.486271 1.457193 3.759882 2.453931 2.908979 0.000000 4.482866 5.020709 2.416123 2.789755 1.394916 2.415853 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13255 0.85911 0.98069 0.86894 1.21200 0.99191 1.16073 0.35680 0.33014 0.26760 1.13252 0.85914 0.97531 0.87682 1.09700 1.29143 0.98672 0.24264 0.41219 0.32217 1.17428 0.81371 0.76523 0.36345 0.93826 0.93044 0.77368 -0.07820 -0.15711 0.20645 1.17427 0.81376 0.75684 0.42043 0.93113 0.91860 0.80207 -0.10516 -0.09658 0.21933 1.17434 0.81400 0.75367 0.53523 0.91833 0.95176 0.76603 0.02167 0.20506 0.23668 1.17435 0.81396 0.75480 0.54276 0.92802 0.95379 0.75008 0.01275 0.16587 0.24131 1.17458 0.81370 0.79343 0.37924 0.88369 0.70169 0.89129 0.11203 0.17715 0.02338 1.17457 0.81373 0.79274 0.34089 0.86008 0.90750 0.71922 0.09311 0.07410 0.12727 1.17440 0.81410 0.75950 0.51064 0.94116 0.93602 0.74176 0.07658 0.03767 0.22939 1.17437 0.81410 0.75518 0.52333 0.94744 0.92444 0.75665 0.14065 -0.01775 0.23517 1.17419 0.81426 0.73244 0.68428 0.93024 0.93606 0.88174 0.21273 0.23089 0.15276 1.17417 0.81424 0.72873 0.70281 0.95151 0.88267 0.91821 0.24594 0.15805 0.20003 0.51811 0.22507 0.51997 0.22693 0.51921 0.23683 0.51952 0.23912 0.51358 0.26119 0.50748 0.23888 0.50540 0.22146 0.50823 0.24741 0.51216 0.25342 0.50761 0.22852 -4.4146 -1.0969 3.6383 5.8248 -70.7461 -60.7561 -74.4396 -0.7409 8.0557 2.9751 -2.0988 7.8911 -5.7923 -0.7409 8.0557 2.9751 -41.6583 -0.5779 -8.9840 -12.5779 4.8193 11.6663 0.9504 -2.8331 4.3359 3.6507 -1153.2901 -1016.0440 -240.7464 -10.2325 15.6050 -18.2580 15.7680 -18.4891 -1.4431 -378.1545 -267.4537 -230.7983 6.5410 16.8702 -4.7419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366934 0.000000 2.407496 2.837856 0.000000 3.546867 2.399162 1.429885 0.000000 3.020129 4.245551 1.415400 2.453397 0.000000 4.753788 3.682677 2.461462 1.421305 2.816801 0.000000 1.261481 2.643956 1.523582 2.611138 2.501254 3.891805 0.000000 3.913379 1.268542 2.527063 1.498444 3.819346 2.544460 3.023030 0.000000 4.377372 5.077117 2.460313 2.837805 1.412840 2.439750 3.820657 4.333901 0.000000 5.095661 4.854596 2.847546 2.462800 2.448679 1.409218 4.368324 3.838575 1.414113 0.000000 2.436573 2.899290 2.612111 3.380684 3.576776 4.668314 1.523821 3.453652 4.810824 5.259670 0.000000 5.421992 2.425288 3.913846 2.612978 5.066240 2.996378 4.541911 1.523720 5.268766 4.405200 4.824582 0.000000 2.846567 4.898851 2.168006 3.441797 1.095152 3.911789 2.657883 4.690103 2.180128 3.442367 3.688881 6.034277 0.000000 5.665626 4.017100 3.454095 2.182133 3.911247 1.094700 4.786764 2.761705 3.428739 2.166845 5.448155 2.608298 5.006085 0.000000 5.093477 6.147557 3.448505 3.933193 2.175959 3.434458 4.676957 5.428806 1.095443 2.180822 5.653509 6.337592 2.508589 4.335199 0.000000 6.167983 5.818197 3.942578 3.453815 3.442220 2.176434 5.463041 4.718348 2.181370 1.095035 6.323692 5.029402 4.349364 2.496001 2.515807 0.000000 3.321443 2.604590 2.766104 3.088160 3.858597 4.299180 2.198231 2.970952 4.879162 5.059974 1.100454 4.145472 4.222368 4.929600 5.799474 6.067494 0.000000 2.893603 3.972483 3.073403 4.040145 3.650104 5.170987 2.146166 4.382012 4.873184 5.520199 1.109041 5.732971 3.529029 6.031179 5.560418 6.547190 1.790801 0.000000 2.637196 3.082678 3.496856 4.192877 4.517393 5.558927 2.158771 3.961609 5.804321 6.242375 1.101237 5.276348 4.541024 6.274678 6.647510 7.318574 1.800101 1.790214 0.000000 5.831186 3.121525 4.293744 2.943568 5.294022 2.980729 5.090024 2.176475 5.310401 4.316016 5.627778 1.106268 6.300234 2.388147 6.329011 4.798263 5.063804 6.529978 6.098585 0.000000 6.026031 3.189821 4.228747 2.891946 5.250710 2.962252 4.999745 2.186926 5.284828 4.301269 5.108125 1.105241 6.259323 2.413640 6.311515 4.801178 4.273983 5.885754 5.682795 1.783641 0.000000 5.825381 2.522657 4.673016 3.515367 5.936546 4.075965 5.011156 2.149168 6.277433 5.484601 5.112033 1.100255 6.836097 3.700732 7.359931 6.129296 4.412327 6.096888 5.355948 1.792462 1.800236 0.000000 1.0940781 0.9911106 0.5737519 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4088 LenP2D= 14438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.05D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.514985037353 -536.588606767562 -0.073621730209 -536.646144594725 -0.057537827163 -536.138230006720 0.507914588005 -536.752709900755 -0.614479894035 -536.780647743716 -0.027937842961 -536.789658469046 -0.009010725330 -536.790474211387 -0.000815742340 -536.790528452509 -0.000054241123 -536.790539674364 -0.000011221854 -536.790570594986 -0.000030920623 -536.790570579368 0.000000015619 -536.790570709573 -0.000000130206 -536.790570753200 -0.000000043627 -536.790570771282 -0.000000018082 -536.790570771561 -0.000000000279 -536.790570771630 -0.000000000069 -536.790570771640 -0.000000000010 -536.790570771643 -0.000000000003 -536.790570772 19 5.349218822188e+02 -2.586768994458e+03 8.477628687570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73683740e+00 -4.31536138e-01 1.43140830e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004024730 0.012390409 -0.021431155 0.027256076 0.008685049 -0.009733226 -0.011565516 0.004953573 0.000632987 -0.008030489 -0.010668951 0.003275089 -0.003069954 0.010001705 0.000745124 -0.015095113 -0.004689314 0.001311582 0.037115174 0.008631676 0.004933126 0.007854986 -0.023238027 0.006552692 -0.008793225 0.007224887 0.000169991 -0.010932710 -0.006604710 -0.001408853 -0.014839599 -0.006763868 0.004424488 -0.002639231 0.006843669 0.006535866 0.002621913 0.005297738 0.000191556 0.002367467 -0.006026269 0.000310839 -0.004842800 0.004190205 0.000243628 -0.005863386 -0.002269882 -0.000364458 -0.001976633 -0.000760386 0.007927301 0.004827952 0.006206447 0.000277200 0.007000093 -0.000444826 -0.001326174 -0.003281233 -0.007466934 -0.003436898 -0.007425928 -0.003464030 0.003367620 0.005287425 -0.002028162 -0.003198325 0.037115174 0.009199968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.811011472752 -536.811030085292 -0.000018612540 -536.811029982452 0.000000102840 -536.811030231875 -0.000000249423 -536.811030301457 -0.000000069583 -536.811030311058 -0.000000009600 -536.811030311470 -0.000000000412 -536.811030311501 -0.000000000031 -536.811030311502 -0.000000000001 -536.811030311509 -0.000000000007 -536.811030312 10 5.341571684558e+02 -2.565495628834e+03 8.375955138266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.769047 -18.749297 -10.004254 -9.992622 -9.940331 -9.938261 -9.934609 -9.932999 -9.930689 -9.928610 -9.911703 -9.891405 -0.963720 -0.945324 -0.803729 -0.720195 -0.713326 -0.678339 -0.662358 -0.593234 -0.574973 -0.525728 -0.492373 -0.454724 -0.437103 -0.421796 -0.413011 -0.412070 -0.403224 -0.387432 -0.377190 -0.367421 -0.358594 -0.346406 -0.344430 -0.332275 -0.325656 -0.318752 -0.299687 -0.251907 -0.248353 -0.216975 -0.195798 -0.110981 -0.070852 -0.044709 -0.020350 0.072836 0.083860 0.092080 0.102155 0.114748 0.119640 0.125172 0.133336 0.144691 0.158041 0.160872 0.164549 0.182313 0.193096 0.197560 0.202078 0.231736 0.236348 0.241023 0.245514 0.256610 0.265933 0.273025 0.290198 0.304031 0.309363 0.320871 0.332074 0.337950 0.347679 0.356207 0.376316 0.383617 0.388604 0.395595 0.402053 0.407262 0.423378 0.432937 0.443171 0.456734 0.466869 0.469465 0.492488 0.533078 0.551654 0.563832 0.587905 0.602864 0.624345 0.642631 0.676954 0.702465 0.719926 0.748519 0.778966 0.790731 0.813213 0.857441 0.881374 0.911135 0.917947 0.922980 0.950560 0.972178 0.998660 1.039206 1.059469 1.081352 1.101833 1.111415 1.117742 1.150419 1.171500 1.195755 1.236599 1.250840 1.341659 1.445417 1.664320 1.695709 22.271225 22.482608 22.531908 22.555634 22.575506 22.613562 22.613945 22.659994 22.684493 22.764317 41.530637 41.549556 29.116706 29.117067 15.955916 15.956825 15.953437 15.953020 15.954240 15.955716 15.955482 15.954455 15.954528 15.954970 2.607452 2.638769 1.533514 1.622149 1.635818 1.525839 1.493852 1.565523 1.519942 1.322814 1.651249 1.387500 1.394674 1.517163 1.273910 1.065134 1.272200 1.328463 1.534548 1.428097 1.376038 1.612344 1.353657 1.436414 1.522747 1.598712 1.791720 1.252795 1.326222 2.359366 2.347595 1.787638 1.724504 1.844741 1.732751 1.243964 1.696733 1.201968 1.190994 1.107798 1.177301 1.239033 1.112021 1.184404 1.154850 1.168303 1.210275 1.149247 1.408720 1.688305 1.141869 1.399831 1.258135 1.335538 1.477033 1.440065 1.435254 1.350012 2.004197 1.524460 1.559899 1.468524 1.590181 1.657473 2.060155 1.459057 1.735019 2.004245 2.122319 1.978930 2.030534 1.908296 1.876474 2.223064 1.791936 2.418535 1.952249 2.298200 2.636194 1.721055 2.858145 2.434737 2.074383 3.242570 1.941110 2.283394 2.541329 2.452566 2.258868 2.422429 2.567225 2.587163 2.501648 2.766655 2.980080 2.914648 3.051196 2.709544 2.941812 2.916726 2.900733 2.778179 2.706389 2.755236 2.692954 2.693279 2.601754 2.682136 2.669999 2.996539 2.836921 2.688029 2.698116 2.913864 5.128815 5.181249 57.413654 57.411711 57.409633 57.404393 57.406381 57.382748 57.385921 57.393353 57.399632 57.384424 105.843864 105.844647 5.341571684558D+02 PT1703.400S Fri May 5 14:49:18 2017 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 O O C C C C C C C C C C H H H H H H H H H H -0.160465 -0.195947 0.269804 0.165303 -0.376782 -0.337694 0.049833 0.096786 -0.221202 -0.253584 -0.749607 -0.776362 0.256823 0.253107 0.243965 0.241361 0.225227 0.253646 0.273142 0.244355 0.234425 0.263866 0.00000 -9.93826 -9.93461 -9.93300 -9.93069 -9.92861 -9.91170 -9.89141 -0.96372 -0.94532 -0.80373 -0.72020 -0.71333 -0.67834 -0.66236 -0.59323 -0.57497 -0.52573 -0.49237 -0.45472 -0.43710 -0.42180 -0.41301 -0.41207 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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 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 -18.76905 -18.74930 -10.00425 -9.99262 -9.94033 -9.93826 -9.93461 -9.93300 -9.93069 -9.92861 -9.91170 -9.89141 -0.96372 -0.94532 -0.80373 -0.72020 -0.71333 -0.67834 -0.66236 -0.59323 -0.57497 -0.52573 -0.49237 -0.45472 -0.43710 -0.42180 -0.41301 -0.41207 -0.40322 -0.38743 -0.37719 -0.36742 -0.35859 -0.34641 -0.34443 -0.33228 -0.32566 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13256 0.85913 0.97804 0.87600 1.23190 1.00660 1.12213 0.39853 0.32080 0.27991 1.13256 0.85911 0.97676 0.88424 1.09820 1.29535 0.96439 0.24173 0.40895 0.35602 1.17441 0.81378 0.76012 0.44912 0.91843 0.91486 0.74924 -0.06252 -0.16996 0.19000 1.17437 0.81382 0.75087 0.49824 0.91104 0.90065 0.79114 -0.11931 -0.10036 0.23360 1.17440 0.81400 0.75501 0.55620 0.90952 0.94742 0.75189 0.02503 0.20257 0.23223 1.17439 0.81397 0.75381 0.56981 0.91747 0.94538 0.74490 0.01756 0.15584 0.24274 1.17469 0.81377 0.79508 0.39065 0.85128 0.71297 0.86683 0.11733 0.13992 0.03480 1.17465 0.81375 0.79366 0.34967 0.86521 0.92075 0.66640 0.07065 0.03986 0.16620 1.17444 0.81412 0.75976 0.52682 0.93427 0.92341 0.73696 0.07654 0.03729 0.23270 1.17441 0.81412 0.75493 0.53902 0.94014 0.91239 0.75536 0.13428 -0.01187 0.23270 1.17422 0.81428 0.73190 0.68956 0.92323 0.92668 0.87938 0.22016 0.20840 0.16943 1.17419 0.81426 0.72560 0.72229 0.95144 0.86844 0.92077 0.26071 0.15176 0.19955 0.51294 0.22409 0.51690 0.23706 0.51462 0.24632 0.51491 0.24832 0.50947 0.24921 0.50260 0.27034 0.50467 0.22996 0.50348 0.25341 0.50487 0.25633 0.50523 0.23053 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 O O C C C C C C C C C C H H H H H H H H H H -0.205604 -0.217315 0.262513 0.145932 -0.368265 -0.335872 0.102694 0.139198 -0.216311 -0.245476 -0.737242 -0.788997 0.262976 0.246041 0.239065 0.236766 0.241316 0.227063 0.265378 0.243108 0.238792 0.264239 0.00000 -1.77968218e+00 -9.09138446e-01 1.09890258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5235 -2.3108 2.7931 5.7968 -70.2601 -62.7536 -73.7290 -2.1478 5.6624 3.4953 -1.3459 6.1606 -4.8148 -2.1478 5.6624 3.4953 -42.3311 -24.5887 -20.6014 -17.1175 2.1803 -0.7246 3.3620 -7.7465 4.1871 10.9962 -1180.4750 -1114.1483 -224.7938 -14.2549 -25.3655 -59.4608 59.2399 -45.6426 48.9822 -402.2677 -268.8213 -239.6837 23.7423 9.8379 -10.6017 0 -536.8110303 3.074E-9 1.771E-5 -1.0006195,4.5802889,-3.5796694,-1.5968581,4.2098446,2.5987016 C01 [X(C10H10O2)] -1.7796822 -0.9091384 1.0989026 @ -0.000000911 -0.000017387 0.000018644 -0.000044717 0.000004543 0.000015839 -0.000018582 -0.000000755 0.000003701 -0.000033175 0.000001120 -0.000024693 -0.000004150 -0.000009499 0.000013460 0.000002312 0.000002158 -0.000002330 0.000001722 0.000036515 -0.000016562 0.000066975 -0.000002189 0.000019768 0.000008851 -0.000002782 0.000002375 0.000010811 -0.000002747 0.000005415 0.000004031 -0.000035147 0.000008655 0.000007241 -0.000004551 -0.000078157 -0.000005492 -0.000000764 0.000009639 0.000004744 -0.000004412 -0.000001531 -0.000001690 -0.000003836 0.000008492 0.000002132 -0.000001865 -0.000003780 -0.000005536 0.000003003 -0.000002838 0.000002960 0.000011036 0.000001453 0.000000018 0.000006445 0.000004848 0.000001051 0.000002230 0.000014943 0.000001452 0.000017294 0.000008119 -0.000000047 0.000001588 -0.000005458 152.1058 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035459 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1689.inp" -scrdir="/scratch/" chk=000035459-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 000035459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000040 0.016626 0.005004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.177382e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.9319193582 140 328 140 43 43 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366935 0.000000 2.407496 2.837855 0.000000 3.546867 2.399162 1.429885 0.000000 3.020129 4.245551 1.415400 2.453397 0.000000 4.753788 3.682677 2.461461 1.421305 2.816801 0.000000 1.261482 2.643956 1.523582 2.611138 2.501254 3.891805 0.000000 3.913379 1.268542 2.527062 1.498445 3.819345 2.544460 3.023030 0.000000 4.377372 5.077117 2.460314 2.837805 1.412840 2.439750 3.820657 4.333901 0.000000 5.095661 4.854596 2.847546 2.462800 2.448680 1.409218 4.368325 3.838575 1.414113 0.000000 2.436573 2.899290 2.612111 3.380684 3.576776 4.668314 1.523820 3.453652 4.810825 5.259671 0.000000 5.421992 2.425288 3.913846 2.612977 5.066239 2.996377 4.541910 1.523721 5.268766 4.405200 4.824582 0.000000 2.846567 4.898851 2.168006 3.441797 1.095152 3.911789 2.657883 4.690102 2.180129 3.442368 3.688881 6.034276 0.000000 5.665626 4.017100 3.454095 2.182133 3.911246 1.094700 4.786764 2.761706 3.428739 2.166844 5.448156 2.608298 5.006085 0.000000 5.093477 6.147556 3.448506 3.933193 2.175959 3.434458 4.676957 5.428806 1.095443 2.180822 5.653510 6.337591 2.508590 4.335198 0.000000 6.167983 5.818197 3.942578 3.453815 3.442221 2.176434 5.463041 4.718348 2.181370 1.095034 6.323692 5.029402 4.349364 2.496001 2.515806 0.000000 3.321444 2.604589 2.766104 3.088159 3.858596 4.299180 2.198231 2.970951 4.879162 5.059974 1.100455 4.145472 4.222368 4.929599 5.799474 6.067494 0.000000 2.893603 3.972482 3.073402 4.040144 3.650104 5.170987 2.146165 4.382011 4.873184 5.520199 1.109040 5.732971 3.529029 6.031179 5.560418 6.547189 1.790801 0.000000 2.637196 3.082678 3.496856 4.192877 4.517393 5.558927 2.158771 3.961609 5.804322 6.242375 1.101237 5.276349 4.541024 6.274678 6.647511 7.318574 1.800102 1.790214 0.000000 5.831187 3.121525 4.293744 2.943568 5.294022 2.980729 5.090024 2.176475 5.310401 4.316016 5.627779 1.106268 6.300234 2.388147 6.329011 4.798264 5.063803 6.529977 6.098585 0.000000 6.026031 3.189821 4.228746 2.891945 5.250710 2.962252 4.999745 2.186926 5.284828 4.301269 5.108126 1.105241 6.259323 2.413640 6.311515 4.801177 4.273982 5.885754 5.682796 1.783641 0.000000 5.825381 2.522657 4.673015 3.515367 5.936546 4.075965 5.011156 2.149168 6.277433 5.484601 5.112034 1.100255 6.836097 3.700732 7.359931 6.129296 4.412327 6.096887 5.355948 1.792462 1.800236 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s5;s6s9;s7;s8;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0940783 0.9911106 0.5737518 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= 4278 NPrTT= 22018 LenC2= 4088 LenP2D= 14438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.05D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.548802247841 -536.611011779090 -0.062209531249 -536.655904787343 -0.044893008253 -535.046325358705 1.609579428638 -536.639076195138 -1.592750836433 -536.712099321920 -0.073023126783 -536.785932709310 -0.073833387390 -536.808242642011 -0.022309932701 -536.810618130307 -0.002375488295 -536.811000838215 -0.000382707908 -536.811009714553 -0.000008876338 -536.811011412813 -0.000001698260 -536.811029377066 -0.000017964253 -536.811029428124 -0.000000051058 -536.811029501101 -0.000000072977 -536.811029547978 -0.000000046876 -536.811029561446 -0.000000013468 -536.811029561937 -0.000000000491 -536.811029561965 -0.000000000027 -536.811029561975 -0.000000000010 -536.811029561977 -0.000000000002 -536.811029562 21 5.341571750185e+02 -2.565495688363e+03 8.375955644238e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.19D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.09D+02 1.64D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.71D-01 6.46D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.35D-04 9.71D-04. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 1.63D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.24D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 6.98D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.159 -2.368 131.857 3.625 2.342 65.219 286.780 -9.668 254.773 25.772 12.753 113.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.900S Fri May 5 14:52:39 2017 -18.76904 -18.74930 -10.00425 -9.99262 -9.94032 -9.93826 -9.93461 -9.93300 -9.93069 -9.92861 -9.91170 -9.89141 -0.96372 -0.94533 -0.80373 -0.72019 -0.71332 -0.67834 -0.66236 -0.59323 -0.57497 -0.52573 -0.49237 -0.45472 -0.43710 -0.42179 -0.41301 -0.41207 -0.40322 -0.38743 -0.37719 -0.36742 -0.35859 -0.34641 -0.34443 -0.33228 -0.32565 -0.31875 -0.29969 -0.25190 -0.24835 -0.21697 -0.19580 -0.11098 -0.07085 -0.04471 -0.02035 0.07283 0.08386 0.09208 0.10215 0.11475 0.11964 0.12517 0.13334 0.14470 0.15804 0.16087 0.16455 0.18231 0.19310 0.19756 0.20209 0.23174 0.23635 0.24101 0.24552 0.25662 0.26593 0.27303 0.29021 0.30404 0.30936 0.32088 0.33208 0.33794 0.34768 0.35621 0.37631 0.38361 0.38860 0.39559 0.40205 0.40725 0.42337 0.43295 0.44315 0.45671 0.46686 0.46946 0.49249 0.53309 0.55165 0.56381 0.58789 0.60287 0.62437 0.64265 0.67697 0.70244 0.71991 0.74852 0.77895 0.79071 0.81321 0.85747 0.88137 0.91114 0.91795 0.92297 0.95055 0.97218 0.99864 1.03920 1.05947 1.08135 1.10183 1.11141 1.11775 1.15042 1.17151 1.19576 1.23660 1.25085 1.34165 1.44541 1.66432 1.69571 22.27123 22.48261 22.53191 22.55563 22.57551 22.61356 22.61395 22.66000 22.68450 22.76432 41.53063 41.54955 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 O O C C C C C C C C C C H H H H H H H H H H -0.205591 -0.217341 0.262713 0.145855 -0.368260 -0.335969 0.102665 0.139271 -0.216366 -0.245462 -0.737268 -0.789036 0.262970 0.246039 0.239084 0.236765 0.241311 0.227074 0.265386 0.243108 0.238801 0.264251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.205591 -0.217341 0.262713 0.145855 -0.105290 -0.089930 0.102665 0.139271 0.022718 -0.008697 -0.003496 -0.042876 0.00000 1.91973689e+00 4.56183396e-01 1.14351188e+00 1.39158723e+02 -2.36755191e+00 1.31856868e+02 3.62474056e+00 2.34243956e+00 6.52185253e+01 -5.9872 -0.0010 -0.0009 -0.0009 2.6300 8.7493 37.9678 84.4732 100.1618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8870 84.4424 100.1610 103.1649 152.2922 158.0560 195.9863 234.6181 299.1709 338.3586 359.7869 410.5976 471.1290 533.6956 564.8147 579.1173 596.3660 613.8804 681.9798 755.5569 763.2539 770.7420 883.0356 951.0758 956.0268 968.5630 999.2411 1008.7288 1025.1451 1035.7817 1045.4996 1087.7517 1132.1396 1180.3431 1239.3086 1277.7535 1281.1459 1371.0697 1372.9152 1377.4090 1427.1593 1439.0537 1448.2714 1451.3353 1462.2242 1470.0641 1558.7256 1589.3276 1595.6715 1603.1593 2983.4676 2987.8465 3073.0654 3085.0298 3127.1291 3133.1175 3134.4302 3145.0656 3156.4039 3170.4884 4.6611 1.4161 3.2388 3.1979 3.7477 1.0850 3.2568 3.9738 4.3468 5.1891 4.2604 3.2882 4.1404 3.7854 4.1375 3.3184 2.7272 3.7759 4.7422 3.8909 4.0989 1.3427 1.3713 2.1387 1.7411 1.8709 1.3549 1.7087 1.8266 2.7682 2.9503 1.9477 1.7144 1.0640 3.0547 2.4781 2.0068 1.4042 1.2221 4.9950 1.9882 1.1172 1.1111 1.1048 1.0874 2.2016 5.8605 8.2709 7.4591 6.8633 1.0420 1.0378 1.0967 1.0892 1.0992 1.1020 1.0856 1.0893 1.0947 1.1008 0.0039 0.0059 0.0191 0.0201 0.0512 0.0160 0.0737 0.1289 0.2292 0.3500 0.3249 0.3266 0.5415 0.6353 0.7777 0.6557 0.5715 0.8384 1.2995 1.3087 1.4069 0.4699 0.6300 1.1398 0.9376 1.0341 0.7971 1.0244 1.1310 1.7498 1.9000 1.3578 1.2947 0.8734 2.7643 2.3838 1.9407 1.5553 1.3572 5.5835 2.3860 1.3631 1.3731 1.3711 1.3698 2.8032 8.3893 12.3092 11.1898 10.3928 5.4647 5.4583 6.1023 6.1074 6.3332 6.3738 6.2838 6.3484 6.4256 6.5193 1.8954 3.6773 1.9591 1.6179 1.9400 0.5222 6.7968 5.4608 0.6048 4.5336 4.8480 0.3034 4.9573 1.5507 11.9991 22.0515 3.8611 16.3631 0.5669 7.6882 0.6286 73.4896 0.8068 18.1331 14.0049 7.6821 0.6782 11.5169 2.3759 6.8121 9.7224 3.8185 5.9037 1.7508 93.6721 117.4614 81.7876 66.7504 40.8988 9.5493 4.6539 16.2530 24.0453 6.8610 18.8593 24.4368 72.5460 158.4755 28.3737 25.1755 6.6049 3.1866 9.9840 9.6597 12.2759 12.8017 0.1409 3.6003 16.7927 21.1817 8 8 6 6 6 6 6 6 6 6 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