Gaussian 09 GINC-KIMIK2022 CBGUSER 000019165 EM64L-G09RevD.01 24-Apr-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 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28900.inp" -scrdir="/scratch/" chk=000019165.chk nprocshared=4 mem=7GB #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 000019165 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 3 7 4 5 9 4 6 15 8 16 8 17 10 11 18 19 20 21 12 22 13 23 14 24 14 25 26 1.3609 1.3849 1.3949 1.3949 1.4912 1.395 1.395 1.0875 1.3948 1.0868 1.3949 1.0866 1.3831 1.3831 1.0861 1.0954 1.0945 1.0953 1.3948 1.086 1.3949 1.0858 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 1 4 2 2 3 2 2 8 3 3 8 1 1 10 5 5 6 2 2 2 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 9 9 4 6 6 3 15 15 8 16 16 8 17 17 10 11 11 6 18 18 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 117.7092 120.0023 119.9967 120.001 120.0164 119.9883 119.9953 119.9941 119.0346 120.9572 120.0065 120.7474 119.246 120.0058 120.3318 119.6624 119.1462 119.1361 121.7177 119.9961 120.0115 119.9924 110.9093 110.0638 111.4137 108.8347 107.0064 108.5113 119.1436 122.2649 118.5746 119.1359 120.9383 119.9258 120.0017 120.0169 119.9806 119.9974 120.002 120.0007 120.0037 120.005 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 3 3 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 6 6 1 1 4 4 2 2 16 16 3 3 17 17 1 1 11 11 1 1 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 10 11 3 15 3 15 8 16 8 16 19 20 21 19 20 21 2 15 2 15 8 17 8 17 6 18 6 18 5 18 5 18 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -45.0289 134.9925 -45.0021 135.0157 -0.0097 -178.6561 179.9636 1.3172 0.009 -179.8881 -179.9643 0.1385 -37.3517 83.1433 -156.439 142.6217 -96.8834 23.5344 -179.9709 -1.351 0.0077 178.6277 179.9736 -0.0464 -0.005 179.9749 -0.0063 -179.9609 179.8924 -0.0622 0.0043 179.9589 -179.9758 -0.0212 -179.9696 -1.4853 0.0121 178.4963 179.9698 -0.0348 -0.0119 179.9835 -0.0103 179.6626 -178.5508 1.1221 0.0099 -179.9829 -179.9855 0.0217 0.0086 179.9216 -179.6644 0.2485 -0.0084 -179.9214 179.9844 0.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5487 LenP2D= 18842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.04D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00808 0.01239 0.01641 0.02018 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02174 0.02182 0.02205 0.02216 0.02229 0.02258 0.02277 0.02438 0.02959 0.07188 0.07289 0.15062 0.15549 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16030 0.16078 0.16320 0.20493 0.21849 0.22008 0.22162 0.23155 0.23591 0.24052 0.24568 0.24993 0.29067 0.33656 0.34203 0.34259 0.34328 0.35146 0.35188 0.35219 0.35266 0.35269 0.35281 0.35293 0.35299 0.35490 0.41558 0.42419 0.42503 0.42999 0.44835 0.46202 0.46492 0.46506 0.46590 0.47234 0.47843 0.48702 0.50026 0.51850 RFO step: Lambda=-2.08942568D-07. 1 2 3 0.00151445 0.00000252 0.00000000 0.00000084 0.00000021 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.68391 2.67852 2.67935 2.68118 2.87179 2.67020 2.66727 2.07030 2.67226 2.07135 2.66610 2.06689 2.67419 2.66961 2.07029 2.08718 2.09257 2.08576 2.66982 2.06790 2.66779 2.06750 2.67333 2.07071 2.67412 2.07032 2.06938 2.11904 2.07455 2.09779 2.11081 2.14269 2.02052 2.11663 2.09391 2.09440 2.09478 2.10447 2.08546 2.09324 2.07171 2.08154 2.12990 2.14836 2.01989 2.11192 2.10501 2.09253 2.08565 1.94699 1.93811 1.94444 1.87110 1.88556 1.87423 2.07652 2.10140 2.10518 2.08289 2.07592 2.12437 2.10692 2.08119 2.09503 2.10220 2.08503 2.09595 2.08586 2.09821 2.09910 -0.65487 2.57350 -0.60280 2.62159 0.01091 -3.11579 -3.12193 0.03456 -0.00120 3.13394 3.13157 -0.01648 -0.64646 1.43961 -2.75525 2.50407 -1.69304 0.39529 -3.06426 0.06244 -0.01411 3.11259 3.06339 -0.07029 0.00717 -3.12651 -0.00568 3.13476 -3.14079 -0.00035 0.00272 -3.13772 3.13618 -0.00426 -3.06545 0.06186 -0.01088 3.11642 3.06788 -0.06976 0.00721 -3.13043 0.00559 3.13706 -3.12168 0.00979 0.00184 3.14151 3.13936 -0.00415 0.00323 3.13941 -3.12816 0.00802 -0.00700 3.14001 3.13653 0.00035 -0.00021 -0.00008 0.00002 0.00004 0.00003 0.00005 0.00004 0.00004 0.00003 0.00002 0.00000 0.00002 0.00006 0.00007 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 -0.00038 0.00015 -0.00003 0.00008 0.00005 0.00012 0.00006 0.00020 0.00004 -0.00001 0.00008 -0.00004 0.00015 0.00001 0.00007 0.00001 0.00008 0.00020 0.00005 -0.00001 0.00006 -0.00002 0.00003 0.00020 0.00002 0.00004 0.00015 0.00002 -0.00006 0.00005 -0.00015 0.00033 -0.00019 0.00012 -0.00023 0.00011 -0.00008 0.00012 -0.00004 0.00013 -0.00002 -0.00010 -0.00009 0.00020 -0.00011 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00003 -0.00012 0.00006 0.00010 0.00026 -0.00036 0.00007 0.00005 -0.00012 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00077 -0.00054 0.00094 0.00094 -0.00002 0.00003 0.00004 0.00010 0.00007 0.00014 0.00000 0.00007 -0.00046 -0.00038 -0.00029 -0.00039 -0.00032 -0.00023 0.00012 0.00007 -0.00009 -0.00015 -0.00007 0.00002 0.00016 0.00024 0.00000 -0.00016 -0.00007 -0.00023 -0.00011 0.00005 -0.00020 -0.00004 -0.00014 -0.00038 -0.00013 -0.00038 0.00021 0.00027 0.00022 0.00027 -0.00005 0.00012 0.00020 0.00036 -0.00013 0.00007 -0.00019 0.00001 0.00013 0.00017 -0.00003 0.00001 -0.00004 -0.00008 -0.00024 -0.00028 -0.00023 -0.00008 -0.00002 0.00005 0.00004 0.00006 0.00005 0.00005 -0.00003 0.00000 -0.00005 0.00001 0.00010 0.00008 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00029 -0.00006 -0.00007 0.00013 0.00001 0.00005 -0.00005 0.00007 0.00010 -0.00016 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00022 -0.00015 -0.00006 0.00007 -0.00002 -0.00005 -0.00006 0.00001 -0.00004 -0.00006 0.00014 0.00001 0.00000 -0.00013 0.00013 -0.00001 -0.00008 0.00008 0.00004 -0.00016 0.00011 0.00008 -0.00007 0.00000 -0.00006 0.00012 -0.00007 -0.00161 -0.00174 0.00185 0.00165 0.00016 -0.00019 -0.00002 -0.00038 -0.00015 -0.00013 0.00004 0.00006 -0.00076 -0.00087 -0.00087 -0.00095 -0.00106 -0.00106 -0.00006 0.00030 0.00008 0.00044 -0.00021 -0.00006 -0.00034 -0.00019 -0.00011 0.00017 -0.00014 0.00015 0.00036 0.00007 0.00020 -0.00008 -0.00018 0.00024 0.00002 0.00044 -0.00010 0.00007 -0.00030 -0.00013 0.00021 -0.00003 -0.00021 -0.00045 0.00036 0.00007 0.00018 -0.00010 -0.00015 -0.00009 0.00009 0.00015 -0.00014 -0.00019 0.00015 0.00009 -0.00080 -0.00046 0.00012 0.00002 0.00011 0.00012 0.00017 0.00011 0.00016 0.00004 -0.00005 0.00009 0.00006 0.00024 0.00005 0.00009 0.00005 0.00008 0.00018 0.00007 -0.00009 0.00008 -0.00002 0.00005 0.00020 0.00006 0.00004 0.00044 -0.00004 -0.00013 0.00018 -0.00014 0.00038 -0.00025 0.00019 -0.00014 -0.00005 -0.00009 0.00014 -0.00005 0.00010 -0.00005 -0.00006 0.00013 0.00005 -0.00017 0.00008 -0.00001 -0.00008 -0.00005 0.00005 -0.00006 -0.00002 0.00002 0.00007 0.00010 0.00013 -0.00023 0.00006 -0.00003 -0.00003 0.00003 -0.00020 0.00017 0.00009 -0.00008 -0.00002 -0.00012 0.00015 -0.00004 -0.00238 -0.00227 0.00278 0.00260 0.00014 -0.00016 0.00002 -0.00028 -0.00008 0.00001 0.00004 0.00013 -0.00122 -0.00125 -0.00116 -0.00134 -0.00137 -0.00129 0.00007 0.00037 -0.00001 0.00029 -0.00028 -0.00005 -0.00019 0.00005 -0.00012 0.00001 -0.00021 -0.00008 0.00025 0.00012 0.00000 -0.00012 -0.00031 -0.00014 -0.00011 0.00006 0.00011 0.00034 -0.00009 0.00014 0.00016 0.00009 -0.00001 -0.00008 0.00023 0.00014 -0.00001 -0.00009 -0.00002 0.00008 0.00005 0.00015 -0.00018 -0.00028 -0.00009 -0.00019 2.68311 2.67806 2.67947 2.68120 2.87191 2.67031 2.66743 2.07041 2.67242 2.07140 2.66605 2.06698 2.67425 2.66985 2.07034 2.08727 2.09262 2.08585 2.67001 2.06797 2.66770 2.06758 2.67330 2.07075 2.67432 2.07037 2.06942 2.11948 2.07451 2.09766 2.11098 2.14255 2.02091 2.11639 2.09410 2.09426 2.09473 2.10438 2.08560 2.09319 2.07181 2.08150 2.12985 2.14849 2.01994 2.11175 2.10509 2.09253 2.08557 1.94694 1.93816 1.94438 1.87107 1.88558 1.87430 2.07662 2.10153 2.10495 2.08296 2.07589 2.12433 2.10695 2.08098 2.09520 2.10230 2.08495 2.09594 2.08574 2.09836 2.09907 -0.65725 2.57122 -0.60002 2.62419 0.01105 -3.11595 -3.12191 0.03428 -0.00128 3.13395 3.13161 -0.01634 -0.64767 1.43836 -2.75641 2.50273 -1.69441 0.39400 -3.06419 0.06281 -0.01412 3.11288 3.06311 -0.07034 0.00698 -3.12646 -0.00580 3.13477 -3.14100 -0.00043 0.00297 -3.13760 3.13618 -0.00439 -3.06576 0.06172 -0.01099 3.11649 3.06799 -0.06942 0.00713 -3.13028 0.00575 3.13715 -3.12170 0.00970 0.00207 -3.14153 3.13936 -0.00425 0.00321 3.13949 -3.12810 0.00818 -0.00718 3.13973 3.13644 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000027 0.004941 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.652152e-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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 3 7 4 5 9 4 6 15 8 16 8 17 10 11 18 19 20 21 12 22 13 23 14 24 14 25 26 1.4203 1.4174 1.4178 1.4188 1.5197 1.413 1.4115 1.0956 1.4141 1.0961 1.4108 1.0937 1.4151 1.4127 1.0955 1.1045 1.1073 1.1037 1.4128 1.0943 1.4117 1.0941 1.4147 1.0958 1.4151 1.0956 1.0951 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 3 4 4 5 1 1 4 2 2 3 2 2 8 3 3 8 1 1 10 5 5 6 2 2 2 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 9 9 4 6 6 3 15 15 8 16 16 8 17 17 10 11 11 6 18 18 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 121.4122 118.8632 120.1945 120.9404 122.7671 115.7675 121.2743 119.9724 120.0001 120.0221 120.5773 119.4878 119.9339 118.7004 119.2636 122.0343 123.0917 115.7313 121.004 120.6079 119.8934 119.4987 111.5544 111.0456 111.4084 107.206 108.0349 107.3853 118.9759 120.4013 120.6176 119.341 118.9414 121.7172 120.7177 119.2433 120.0365 120.4473 119.4634 120.0892 119.5109 120.2186 120.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 3 3 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 6 6 1 1 4 4 2 2 16 16 3 3 17 17 1 1 11 11 1 1 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 10 11 3 15 3 15 8 16 8 16 19 20 21 19 20 21 2 15 2 15 8 17 8 17 6 18 6 18 5 18 5 18 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -37.5214 147.4504 -34.538 150.2059 0.6251 -178.5217 -178.8733 1.98 -0.0686 179.5615 179.4259 -0.944 -37.0393 82.4837 -157.864 143.4729 -97.0041 22.6482 -175.569 3.5776 -0.8084 178.3381 175.5195 -4.0274 0.4109 -179.1361 -0.3253 179.6082 -179.9538 -0.0202 0.1559 -179.778 179.6896 -0.2442 -175.6372 3.5443 -0.6236 178.5579 175.7766 -3.9968 0.4133 -179.3602 0.3205 179.7404 -178.8592 0.5607 0.1054 -180.0047 179.8723 -0.2378 0.1852 179.8751 -179.2301 0.4598 -0.4011 179.9092 179.7098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658611 0.000000 1.360879 2.416073 0.000000 2.386911 1.394934 1.394990 0.000000 4.150667 1.394871 2.789788 2.416070 0.000000 2.386541 2.789710 1.394954 2.416105 2.415870 0.000000 1.384871 4.202369 2.350004 2.858898 4.949222 3.515493 0.000000 3.658407 2.415986 2.416139 2.789912 1.394778 1.394883 4.673886 0.000000 4.886673 1.491155 3.781680 2.499848 2.499848 4.280865 5.184465 3.781564 0.000000 2.386768 4.259614 2.845291 3.145123 4.959765 3.814686 1.383115 4.775367 5.143113 0.000000 2.386599 5.198753 3.494518 3.815256 6.095256 4.726356 1.383062 5.899913 5.993150 2.416042 0.000000 3.658432 5.311250 4.189215 4.259608 6.138201 5.197995 2.395273 6.089638 5.935827 1.394763 2.789801 0.000000 3.658400 6.090375 4.654692 4.775890 7.087398 5.899717 2.395270 7.006391 6.685856 2.789692 1.394922 2.415975 0.000000 4.150606 6.138587 4.932965 4.960043 7.105774 6.094736 2.765735 7.086974 6.660103 2.415781 2.416075 1.394717 1.394958 0.000000 2.646722 2.144987 2.165491 1.087490 3.394889 3.407909 2.681836 3.877126 2.690009 3.041279 3.318191 3.898339 4.118054 4.364719 0.000000 5.237373 2.162591 3.876502 3.405914 1.086782 3.395625 6.009930 2.146542 2.719674 5.938043 7.150115 7.054937 8.101655 8.059688 4.296765 0.000000 2.634912 3.876273 2.158112 3.403026 3.398271 1.086576 3.814220 2.150930 5.367426 4.171542 4.978305 5.551295 6.180588 6.419912 4.310966 4.287647 0.000000 4.537085 3.400273 3.400296 3.876000 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13212 0.85955 0.93204 0.88619 0.98242 1.22159 1.29946 0.13408 0.38893 0.44798 1.17438 0.81398 0.76127 0.34432 0.90849 0.90642 0.78449 -0.21367 -0.11870 0.12804 1.17436 0.81395 0.77623 0.26878 0.80158 0.93653 0.83556 -0.02158 -0.03568 0.12422 1.17428 0.81396 0.74719 0.53474 0.92351 0.91356 0.82435 0.16874 0.17662 0.26341 1.17433 0.81405 0.74975 0.54429 0.92014 0.91399 0.80739 0.19627 0.10777 0.22747 1.17431 0.81409 0.74928 0.53079 0.90754 0.93671 0.80581 0.05898 0.20212 0.22304 1.17438 0.81394 0.77755 0.27525 0.81984 0.80798 0.94335 -0.01311 0.12103 -0.06090 1.17439 0.81412 0.75765 0.49840 0.91232 0.92437 0.78590 0.06850 0.02383 0.22440 1.17415 0.81429 0.72580 0.71723 0.93686 0.88931 0.93012 0.24323 0.15324 0.22946 1.17429 0.81405 0.75218 0.50411 0.91965 0.83204 0.90579 0.14474 0.18753 0.13521 1.17431 0.81408 0.75147 0.51982 0.89796 0.83228 0.92258 0.06405 0.20851 0.20077 1.17439 0.81411 0.75658 0.50895 0.88848 0.81035 0.92400 0.00184 0.19297 0.14224 1.17439 0.81414 0.75749 0.50405 0.90191 0.80743 0.91358 0.11767 0.15302 0.05541 1.17436 0.81416 0.75399 0.51712 0.90763 0.82381 0.90000 0.14334 0.20879 0.01162 0.51699 0.21274 0.52056 0.23990 0.51609 0.22577 0.52042 0.24799 0.51357 0.25923 0.51198 0.25065 0.51417 0.26080 0.51615 0.21200 0.51558 0.22157 0.52020 0.24594 0.51999 0.24536 0.52008 0.24633 -0.0456 -1.6908 0.6242 1.8029 -72.6200 -80.6077 -79.3583 -2.1329 -3.4993 0.9333 4.9087 -3.0790 -1.8296 -2.1329 -3.4993 0.9333 8.5642 15.2364 -1.1093 -11.4908 -12.2360 1.2202 17.5911 1.2780 4.5359 -11.9242 -2912.1052 -741.6026 -361.0127 -76.5809 -78.0547 -24.0629 3.5723 4.6100 -20.7984 -626.0601 -572.9945 -184.5367 -6.2755 -0.2543 -10.8412 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769879 0.000000 1.420264 2.451254 0.000000 2.487177 1.417849 1.413008 0.000000 4.225197 1.418819 2.808747 2.442435 0.000000 2.398391 2.854213 1.411458 2.461611 2.453927 0.000000 1.417412 4.418816 2.474799 3.023828 5.165298 3.654934 0.000000 3.694315 2.460483 2.428022 2.822698 1.414096 1.410842 4.858743 0.000000 5.033672 1.519688 3.844405 2.546977 2.557277 4.373834 5.421822 3.857243 0.000000 2.490361 4.437911 3.015586 3.197573 5.281915 4.169339 1.415123 5.171487 5.241237 0.000000 2.396544 5.609933 3.666646 4.192475 6.399196 4.793773 1.412695 6.059092 6.525798 2.461256 0.000000 3.757826 5.645590 4.407119 4.444365 6.597347 5.580783 2.436328 6.568910 6.226575 1.412810 2.827366 0.000000 3.698165 6.602925 4.874209 5.203943 7.517201 6.058839 2.437862 7.284242 7.336582 2.833448 1.411731 2.444571 0.000000 4.234401 6.623840 5.179084 5.313463 7.608910 6.394624 2.821071 7.509341 7.209790 2.457472 2.453591 1.414664 1.415082 0.000000 2.741674 2.182630 2.178508 1.095556 3.438962 3.449608 2.789542 3.918015 2.754462 2.852794 3.787893 3.875128 4.606194 4.647269 0.000000 5.320792 2.178429 3.904851 3.435984 1.096112 3.444241 6.244405 2.178999 2.761950 6.287967 7.481561 7.565899 8.578454 8.621677 4.346268 0.000000 2.585200 3.947644 2.167438 3.442948 3.456501 1.093749 3.886514 2.196309 5.467215 4.541347 4.873936 5.909857 6.167088 6.612584 4.338078 4.363056 0.000000 4.566569 3.450639 3.421987 3.918225 2.178097 2.170912 5.791490 1.095548 4.733836 6.122873 6.961166 7.521755 8.214188 8.465318 5.013495 2.507064 2.530588 0.000000 5.110306 2.182346 4.121497 2.740303 3.404986 4.890865 5.352016 4.591328 1.104486 5.257448 6.278819 6.114883 7.010300 6.940862 2.562929 3.714604 5.959620 5.532930 0.000000 5.437442 2.178139 4.304164 3.026173 3.140286 4.875226 5.628886 4.392876 1.107341 5.164377 6.795154 6.015560 7.456553 7.118070 3.104063 3.285191 5.948027 5.245895 1.780356 0.000000 5.886271 2.179952 4.612646 3.440543 2.694823 4.890609 6.414639 4.094713 1.103738 6.299108 7.513420 7.320059 8.383746 8.302189 3.779245 2.468706 5.968878 4.789823 1.786886 1.781804 0.000000 2.754352 3.851376 2.779166 2.839627 4.602513 3.765241 2.183423 4.567178 4.660631 1.094288 3.451585 2.183643 3.927593 3.450662 2.732023 5.544098 4.256187 5.491877 4.877907 4.464385 5.683481 0.000000 2.578529 5.944508 3.900196 4.563427 6.625489 4.881056 2.165314 6.177134 6.934921 3.441658 1.094076 3.921142 2.194083 3.454963 4.270786 7.705393 4.840625 7.013690 6.655506 7.353447 7.844748 4.340139 0.000000 4.652211 6.027072 5.100448 4.989334 6.985457 6.209728 3.427858 7.063741 6.450832 2.170095 3.923100 1.095770 3.439384 2.180331 4.426288 7.874494 6.594678 7.997244 6.398949 6.052801 7.536195 2.505501 5.016811 0.000000 4.565950 7.558955 5.806110 6.155884 8.476689 6.960766 3.429331 8.216207 8.265994 3.929002 2.171344 3.439507 1.095564 2.181104 5.529908 9.541495 7.001745 9.128356 7.859739 8.432369 9.296814 5.023116 2.525898 4.348131 0.000000 5.329075 7.589952 6.256463 6.318694 8.619343 7.474281 3.916136 8.567332 8.063818 3.448453 3.445776 2.181701 2.182627 1.095066 5.589528 9.608864 7.689263 9.525893 7.748226 7.893728 9.164343 4.354568 4.363880 2.514312 2.516335 0.000000 1.5334013 0.3712087 0.3263111 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= 162 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5429 LenP2D= 18527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.767767754050 -576.845178043922 -0.077410289873 -576.960664611155 -0.115486567233 -576.619442290767 0.341222320389 -576.971639223557 -0.352196932790 -577.010345414632 -0.038706191075 -577.010740855723 -0.000395441091 -577.010769084746 -0.000028229023 -577.010770612838 -0.000001528092 -577.010826298190 -0.000055685352 -577.010826445104 -0.000000146915 -577.010826442291 0.000000002813 -577.010826554359 -0.000000112067 -577.010826556456 -0.000000002097 -577.010826556745 -0.000000000289 -577.010826556768 -0.000000000024 -577.010826556774 -0.000000000005 -577.010826557 17 5.749759023820e+02 -2.959219988498e+03 9.987612307607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79233551e-02 -6.65200023e-01 2.45565885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016196074 0.033749043 -0.017511213 -0.003037032 -0.007647395 -0.003508098 -0.022022849 -0.011208066 0.007722190 0.000788013 -0.007328201 -0.004846088 -0.011673886 0.002730878 0.005884856 0.000864585 0.018134771 0.002791626 -0.005869398 0.001029600 -0.002024970 -0.004996384 0.004120321 0.001784254 -0.002811385 -0.007000095 -0.004974671 0.001303281 -0.007718764 0.024046275 0.009276801 0.004848630 -0.018077155 0.000355620 -0.003219330 0.008573270 0.008284604 -0.000287321 -0.005010652 0.013070495 -0.008907250 0.003038200 0.005429917 -0.001778817 -0.001610665 -0.005105110 -0.004215073 0.000495939 0.004025832 0.005118524 0.000077807 -0.003946333 0.004422288 0.002480874 0.003925691 -0.004318277 -0.003565503 0.001938228 -0.007486881 0.003843458 -0.005340014 -0.002108953 0.001333582 -0.006803287 0.001991846 0.000470828 -0.003489442 0.003298864 -0.004487846 -0.000027535 -0.002194108 0.006000551 0.004444132 -0.000416111 -0.004478024 0.005219382 -0.003610126 0.001551174 0.033749043 0.008217819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.024428366316 -577.024449552390 -0.000021186074 -577.024448793400 0.000000758990 -577.024449809333 -0.000001015933 -577.024449817196 -0.000000007863 -577.024449827508 -0.000000010312 -577.024449827794 -0.000000000286 -577.024449827811 -0.000000000018 -577.024449827817 -0.000000000005 -577.024449828 9 5.740032785953e+02 -2.916220794205e+03 9.778679826141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.799322 -9.968565 -9.966573 -9.920678 -9.912047 -9.911110 -9.909516 -9.909030 -9.907084 -9.905930 -9.904902 -9.903909 -9.901408 -9.894398 -0.979588 -0.785256 -0.772728 -0.706207 -0.687408 -0.679923 -0.660326 -0.623180 -0.574706 -0.555151 -0.537184 -0.518848 -0.486975 -0.454609 -0.436893 -0.425010 -0.415156 -0.397364 -0.389323 -0.380133 -0.374550 -0.367711 -0.356881 -0.345859 -0.340513 -0.325656 -0.317308 -0.314445 -0.306648 -0.290151 -0.283408 -0.231623 -0.226104 -0.218673 -0.190853 -0.046347 -0.040186 -0.034540 -0.023718 0.066204 0.089064 0.091660 0.099308 0.102699 0.117131 0.130758 0.137819 0.138196 0.145367 0.151903 0.154305 0.156872 0.162369 0.164815 0.180871 0.198913 0.211608 0.217549 0.223870 0.237235 0.248182 0.253501 0.262949 0.269676 0.282718 0.287980 0.291325 0.302561 0.321754 0.326753 0.334889 0.344169 0.346262 0.359557 0.365284 0.367706 0.370783 0.373911 0.377136 0.389877 0.395004 0.397573 0.406981 0.410661 0.417114 0.425395 0.427480 0.431477 0.442457 0.458093 0.459265 0.478369 0.499606 0.521936 0.531008 0.549137 0.590782 0.602192 0.614341 0.623071 0.626988 0.637616 0.640358 0.655882 0.681615 0.708418 0.725478 0.744719 0.779846 0.879813 0.892173 0.896701 0.905489 0.913804 0.928780 0.947455 0.958754 0.968073 1.000358 1.029756 1.047046 1.063601 1.080083 1.088673 1.102754 1.139320 1.169467 1.180799 1.237206 1.243282 1.275915 1.305193 1.341115 1.461265 1.481818 1.806277 22.272630 22.307923 22.517553 22.529877 22.553813 22.555717 22.625533 22.627294 22.652545 22.664719 22.690488 22.764586 22.778407 41.578677 29.115473 15.957222 15.956931 15.956718 15.956235 15.956269 15.954722 15.956054 15.954662 15.956302 15.953641 15.954562 15.955206 15.956090 2.549292 1.529485 1.540072 1.593246 1.643556 1.630188 1.716350 1.500226 1.674431 1.460618 1.486619 1.542270 1.359816 1.104558 1.348581 1.387895 1.414734 1.300076 1.255468 1.168962 0.970722 1.280368 1.362306 1.516436 1.196155 1.247589 1.441793 1.342440 1.369826 1.719375 1.464066 1.147350 1.269257 1.242588 1.684837 1.361770 1.458090 1.434598 1.636931 2.138844 1.579220 1.450048 1.135843 1.549345 1.446590 1.150791 1.186131 1.159158 1.209179 1.356396 1.290301 1.275469 1.268044 1.227625 1.092277 1.985183 1.326716 1.084540 1.042807 1.227985 1.414368 1.248587 1.256109 1.396460 1.313516 1.436941 1.346869 1.242699 1.469647 1.354050 1.652825 1.794325 1.775824 1.623915 1.552213 1.750227 1.610367 1.688074 1.620907 1.618844 1.956402 1.704551 1.792946 1.746795 1.961300 1.869813 2.193696 1.884213 2.278556 1.681776 1.604836 1.981834 1.953885 1.774447 2.183233 2.190451 1.972356 1.998820 2.902081 3.297693 2.836822 2.119006 1.897932 1.822971 2.137848 2.891952 2.719717 2.253537 2.386688 2.895012 2.964170 2.814430 2.851925 2.842844 2.934957 2.918358 2.893303 2.979115 2.860582 2.914904 3.017598 2.996063 2.620030 2.683474 2.746758 2.636263 2.532791 2.787499 2.617678 2.629023 2.637760 2.793906 2.703066 2.899565 2.912798 5.505439 57.408031 57.408303 57.407024 57.407675 57.406604 57.408205 57.396108 57.393288 57.388638 57.395379 57.398217 57.381462 57.382501 105.840085 5.740032785953D+02 PT992S 2017-04-24T20:15:08.000+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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.284338 0.510977 0.326048 -0.540365 -0.455444 -0.402682 0.340686 -0.183882 -0.813701 -0.369587 -0.385828 -0.213906 -0.199108 -0.254821 0.270272 0.239538 0.258142 0.231596 0.227208 0.237371 0.225031 0.271848 0.262846 0.233857 0.234653 0.233590 0.00000 -9.91111 -9.90952 -9.90903 -9.90708 -9.90593 -9.90490 -9.90391 -9.90141 -9.89440 -0.97959 -0.78526 -0.77273 -0.70621 -0.68741 -0.67992 -0.66033 -0.62318 -0.57471 -0.55515 -0.53718 -0.51885 -0.48697 -0.45461 -0.43689 -0.42501 -0.41516 -0.39736 -0.38932 -0.38013 -0.37455 -0.36771 -0.35688 -0.34586 -0.34051 -0.32566 -0.31731 -0.31444 -0.30665 -0.29015 -0.28341 -0.23162 -0.22610 -0.21867 -0.19085 -0.04635 -0.04019 -0.03454 -0.02372 0.06620 0.08906 0.09166 0.09931 0.10270 0.11713 0.13076 0.13782 0.13820 0.14537 0.15190 0.15431 0.15687 0.16237 0.16481 0.18087 0.19891 0.21161 0.21755 0.22387 0.23724 0.24818 0.25350 0.26295 0.26968 0.28272 0.28798 0.29132 0.30256 0.32175 0.32675 0.33489 0.34417 0.34626 0.35956 0.36528 0.36771 0.37078 0.37391 0.37714 0.38988 0.39500 0.39757 0.40698 0.41066 0.41711 0.42540 0.42748 0.43148 0.44246 0.45809 0.45926 0.47837 0.49961 0.52194 0.53101 0.54914 0.59078 0.60219 0.61434 0.62307 0.62699 0.63762 0.64036 0.65588 0.68161 0.70842 0.72548 0.74472 0.77985 0.87981 0.89217 0.89670 0.90549 0.91380 0.92878 0.94745 0.95875 0.96807 1.00036 1.02976 1.04705 1.06360 1.08008 1.08867 1.10275 1.13932 1.16947 1.18080 1.23721 1.24328 1.27592 1.30519 1.34112 1.46127 1.48182 1.80628 22.27263 22.30792 22.51755 22.52988 22.55381 22.55572 22.62553 22.62729 22.65255 22.66472 22.69049 22.76459 22.77841 41.57868 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 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 -18.79932 -9.96856 -9.96657 -9.92068 -9.91205 -9.91111 -9.90952 -9.90903 -9.90708 -9.90593 -9.90490 -9.90391 -9.90141 -9.89440 -0.97959 -0.78526 -0.77273 -0.70621 -0.68741 -0.67992 -0.66033 -0.62318 -0.57471 -0.55515 -0.53718 -0.51885 -0.48697 -0.45461 -0.43689 -0.42501 -0.41516 -0.39736 -0.38932 -0.38013 -0.37455 -0.36771 -0.35688 -0.34586 -0.34051 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22.76459 22.77841 41.57868 0.58056 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12429 0.00145 0.02593 -0.00569 0.00139 0.00651 0.03395 0.00563 -0.00080 -0.00636 -0.00592 0.02507 0.00894 0.01753 0.00135 -0.01000 0.00762 0.00968 -0.00368 0.00275 0.00123 -0.00518 -0.01687 0.02219 -0.00942 0.01011 -0.00633 0.00772 0.00208 -0.02254 0.00682 -0.00546 -0.01255 0.00877 0.00054 -0.00454 -0.00620 0.00096 -0.00070 0.06135 0.00107 -0.00202 0.00194 0.01103 0.03099 -0.00510 -0.00842 -0.00188 -0.00972 0.00512 0.00742 0.00218 -0.00032 -0.01242 0.00586 0.00184 -0.00818 -0.00500 -0.00437 -0.01291 0.00328 0.00182 0.00500 0.01328 -0.00389 -0.00597 -0.00099 0.00603 0.00769 0.00434 -0.00884 -0.00224 0.00101 -0.00021 -0.00081 -0.00082 -0.00144 0.00170 0.00165 -0.00254 -0.00064 -0.00497 0.00334 -0.00183 0.00064 -0.00148 -0.00420 0.00564 -0.00072 0.00238 0.00553 0.00557 -0.00491 -0.00637 -0.00191 -0.01288 0.00657 -0.00511 0.01248 -0.00273 -0.00547 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0.42358 1.80975 -1.28406 0.55527 -1.75234 -2.37916 -1.59092 1.16237 0.35737 0.02646 -0.61869 -2.24924 -0.24910 -0.06892 0.03353 0.14514 0.00086 -0.01152 0.00312 -0.00498 -0.00626 -0.00151 -0.01078 0.00091 -0.04636 0.00257 -0.01708 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85941 0.93903 0.90900 0.96262 1.20026 1.28662 0.16796 0.39669 0.45993 1.17444 0.81404 0.75944 0.38644 0.90503 0.90029 0.75932 -0.22419 -0.13567 0.18273 1.17447 0.81401 0.77576 0.31032 0.76766 0.93987 0.81918 -0.05279 -0.06867 0.16611 1.17432 0.81403 0.74581 0.55163 0.92338 0.90857 0.80666 0.15244 0.17787 0.26406 1.17438 0.81409 0.74971 0.55721 0.92362 0.90612 0.78601 0.18905 0.08216 0.24773 1.17435 0.81411 0.74922 0.55889 0.90561 0.93365 0.78956 0.05247 0.18771 0.23936 1.17448 0.81404 0.77637 0.31612 0.79696 0.82336 0.90525 -0.05443 0.11113 -0.00919 1.17442 0.81415 0.75734 0.51041 0.91724 0.92379 0.76094 0.05111 0.03383 0.24114 1.17420 0.81432 0.72366 0.73233 0.93101 0.87500 0.92501 0.24463 0.15627 0.23162 1.17434 0.81413 0.75050 0.52053 0.92943 0.83578 0.86546 0.12876 0.18450 0.15468 1.17436 0.81411 0.75092 0.54825 0.89723 0.84479 0.88301 0.04854 0.22025 0.20539 1.17443 0.81415 0.75627 0.52353 0.89617 0.82182 0.88176 -0.02852 0.21048 0.15730 1.17443 0.81417 0.75747 0.51526 0.91512 0.81348 0.87190 0.09775 0.13466 0.10012 1.17440 0.81420 0.75335 0.52975 0.91876 0.82643 0.86339 0.12963 0.17776 0.06558 0.51272 0.21903 0.51601 0.25121 0.51162 0.23049 0.51588 0.25698 0.50960 0.26134 0.50704 0.25782 0.51043 0.26459 0.51269 0.22211 0.51165 0.23174 0.51574 0.25740 0.51574 0.25540 0.51559 0.25533 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.313782 0.478131 0.354080 -0.518767 -0.430104 -0.404933 0.345916 -0.184366 -0.808033 -0.358119 -0.386843 -0.207402 -0.194368 -0.253246 0.268247 0.232783 0.257893 0.227145 0.229057 0.235135 0.224976 0.265195 0.256604 0.226861 0.228864 0.229080 0.00000 -1.26090897e-01 -6.14635869e-01 2.04998258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3205 -1.5622 0.5211 1.6777 -70.4076 -78.5694 -82.4789 -1.0045 -2.8112 -1.6930 6.7444 -1.4175 -5.3269 -1.0045 -2.8112 -1.6930 8.9218 19.1906 -0.9441 -14.7497 -4.7440 -2.4424 15.6852 1.8640 3.0555 -14.7822 -3235.1079 -776.2441 -298.5751 -80.6522 -76.4630 -44.9738 37.1141 -5.9818 14.7679 -698.7257 -661.0779 -175.8694 -15.8708 -1.1568 -9.6957 0 -577.0244498 5.418E-9 5.246E-5 5.0142796,-1.0538526,-3.9604271,-0.7468575,-2.0900586,-1.2587282 C01 [X(C13H12O1)] -0.1260909 -0.6146359 0.2049983 @ -0.000120786 -0.000190089 -0.000022993 -0.000011134 -0.000017281 0.000005333 0.000260578 0.000169815 0.000001909 -0.000055564 -0.000016567 -0.000026010 -0.000025222 0.000014044 -0.000001258 -0.000056083 0.000001738 0.000047483 -0.000133040 0.000098155 0.000000726 0.000034848 -0.000002150 -0.000017152 0.000001102 -0.000016857 -0.000010891 0.000018128 -0.000027615 0.000047333 0.000082350 -0.000009863 -0.000038579 0.000028741 -0.000015755 -0.000020400 -0.000040060 0.000022895 -0.000001732 0.000017363 -0.000033336 0.000035590 0.000040333 -0.000011063 0.000006655 -0.000015681 0.000003258 0.000006691 0.000010859 0.000021255 0.000007696 -0.000008565 0.000021177 0.000011196 0.000015872 -0.000002197 -0.000019380 0.000013407 -0.000014414 0.000009678 -0.000028990 0.000011747 0.000007589 -0.000030717 -0.000010296 -0.000001579 -0.000006926 0.000014877 -0.000013146 -0.000017150 -0.000008192 0.000017409 0.000011994 0.000006330 -0.000018709 0.000014344 -0.000009615 -0.000013458 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000019165 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29401.inp" -scrdir="/scratch/" chk=000019165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019165 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000319 0.000071 0.165864 0.034004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.560352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.3251098612 164 384 164 49 49 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 26 26 26 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769879 0.000000 1.420264 2.451254 0.000000 2.487177 1.417849 1.413007 0.000000 4.225197 1.418819 2.808748 2.442435 0.000000 2.398391 2.854214 1.411458 2.461611 2.453928 0.000000 1.417412 4.418817 2.474798 3.023828 5.165298 3.654935 0.000000 3.694315 2.460483 2.428022 2.822698 1.414097 1.410841 4.858742 0.000000 5.033672 1.519687 3.844405 2.546978 2.557276 4.373834 5.421822 3.857242 0.000000 2.490361 4.437912 3.015586 3.197573 5.281915 4.169340 1.415123 5.171487 5.241237 0.000000 2.396544 5.609933 3.666645 4.192475 6.399196 4.793773 1.412695 6.059092 6.525798 2.461256 0.000000 3.757825 5.645590 4.407119 4.444365 6.597347 5.580783 2.436327 6.568910 6.226575 1.412810 2.827366 0.000000 3.698165 6.602925 4.874208 5.203943 7.517201 6.058839 2.437862 7.284241 7.336582 2.833447 1.411731 2.444570 0.000000 4.234400 6.623841 5.179083 5.313463 7.608910 6.394625 2.821070 7.509341 7.209790 2.457471 2.453590 1.414664 1.415081 0.000000 2.741674 2.182630 2.178507 1.095556 3.438962 3.449608 2.789541 3.918015 2.754462 2.852794 3.787892 3.875128 4.606194 4.647269 0.000000 5.320792 2.178429 3.904851 3.435983 1.096112 3.444241 6.244405 2.178999 2.761950 6.287967 7.481560 7.565899 8.578453 8.621677 4.346268 0.000000 2.585200 3.947645 2.167438 3.442947 3.456501 1.093748 3.886514 2.196309 5.467215 4.541347 4.873936 5.909856 6.167087 6.612583 4.338078 4.363055 0.000000 4.566569 3.450639 3.421988 3.918225 2.178098 2.170912 5.791490 1.095548 4.733836 6.122874 6.961166 7.521755 8.214188 8.465318 5.013495 2.507063 2.530588 0.000000 5.110306 2.182345 4.121496 2.740303 3.404985 4.890865 5.352015 4.591327 1.104487 5.257447 6.278819 6.114883 7.010299 6.940862 2.562929 3.714604 5.959619 5.532930 0.000000 5.437442 2.178139 4.304164 3.026174 3.140286 4.875227 5.628886 4.392877 1.107341 5.164377 6.795154 6.015559 7.456553 7.118070 3.104063 3.285191 5.948027 5.245895 1.780356 0.000000 5.886271 2.179952 4.612646 3.440543 2.694823 4.890609 6.414639 4.094713 1.103738 6.299108 7.513419 7.320059 8.383746 8.302189 3.779245 2.468707 5.968878 4.789824 1.786886 1.781804 0.000000 2.754352 3.851377 2.779166 2.839627 4.602513 3.765242 2.183423 4.567178 4.660631 1.094288 3.451585 2.183642 3.927592 3.450662 2.732023 5.544098 4.256187 5.491878 4.877907 4.464385 5.683481 0.000000 2.578529 5.944509 3.900196 4.563427 6.625489 4.881056 2.165314 6.177134 6.934921 3.441658 1.094075 3.921142 2.194083 3.454962 4.270786 7.705392 4.840625 7.013691 6.655506 7.353447 7.844749 4.340138 0.000000 4.652211 6.027072 5.100448 4.989334 6.985457 6.209728 3.427858 7.063741 6.450832 2.170095 3.923100 1.095771 3.439384 2.180331 4.426288 7.874493 6.594678 7.997245 6.398949 6.052800 7.536195 2.505501 5.016810 0.000000 4.565950 7.558955 5.806110 6.155884 8.476689 6.960767 3.429331 8.216207 8.265995 3.929002 2.171344 3.439507 1.095565 2.181103 5.529908 9.541495 7.001745 9.128357 7.859739 8.432370 9.296815 5.023116 2.525898 4.348132 0.000000 5.329076 7.589953 6.256463 6.318695 8.619344 7.474282 3.916137 8.567333 8.063818 3.448453 3.445776 2.181702 2.182627 1.095067 5.589528 9.608864 7.689263 9.525894 7.748226 7.893728 9.164343 4.354569 4.363880 2.514313 2.516335 0.000000 C13H12O 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,8,5,10,11,6,4,2,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26OC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s1;s5s6;s2;s7;s7;s10;s11;s12s13;s4;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5334015 0.3712087 0.3263111 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= 5886 NPrTT= 30220 LenC2= 5429 LenP2D= 18527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.800491385382 -576.862847969871 -0.062356584490 -576.968306063234 -0.105458093363 -576.570082842420 0.398223220814 -576.978655063793 -0.408572221373 -577.023838734739 -0.045183670945 -577.024303519924 -0.000464785185 -577.024354958447 -0.000051438523 -577.024358234114 -0.000003275667 -577.024484884301 -0.000126650187 -577.024485026797 -0.000000142496 -577.024485091711 -0.000000064915 -577.024485190839 -0.000000099127 -577.024485201374 -0.000000010535 -577.024485202050 -0.000000000676 -577.024485202089 -0.000000000040 -577.024485202110 -0.000000000021 -577.024485202 17 5.740030124842e+02 -2.916220169773e+03 9.778675622251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790930. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.96D-15 1.23D-09 XBig12= 3.86D+02 1.24D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 6.85D+01 1.73D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 4.01D-01 6.55D-02. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 1.55D-04 1.16D-03. 52 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 1.78D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 1.66D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 5.85D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.067 -8.522 131.079 14.135 6.025 89.710 351.250 -19.771 263.138 39.132 21.768 164.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.600S 2017-04-24T20:20:16.000+02:00 -18.79933 -9.96857 -9.96658 -9.92068 -9.91206 -9.91112 -9.90953 -9.90904 -9.90709 -9.90594 -9.90490 -9.90392 -9.90141 -9.89440 -0.97959 -0.78526 -0.77274 -0.70621 -0.68741 -0.67993 -0.66033 -0.62318 -0.57471 -0.55515 -0.53719 -0.51885 -0.48698 -0.45461 -0.43690 -0.42501 -0.41516 -0.39737 -0.38933 -0.38013 -0.37455 -0.36771 -0.35689 -0.34586 -0.34052 -0.32566 -0.31731 -0.31445 -0.30665 -0.29016 -0.28342 -0.23163 -0.22611 -0.21868 -0.19086 -0.04635 -0.04019 -0.03454 -0.02372 0.06619 0.08907 0.09164 0.09931 0.10270 0.11713 0.13075 0.13781 0.13820 0.14537 0.15190 0.15430 0.15687 0.16236 0.16482 0.18087 0.19891 0.21159 0.21754 0.22387 0.23722 0.24818 0.25348 0.26295 0.26966 0.28263 0.28794 0.29126 0.30254 0.32173 0.32676 0.33491 0.34417 0.34629 0.35956 0.36527 0.36771 0.37073 0.37390 0.37712 0.38987 0.39497 0.39755 0.40696 0.41065 0.41704 0.42538 0.42749 0.43144 0.44246 0.45811 0.45924 0.47837 0.49960 0.52194 0.53100 0.54914 0.59075 0.60219 0.61434 0.62308 0.62698 0.63761 0.64038 0.65583 0.68161 0.70842 0.72548 0.74471 0.77985 0.87980 0.89217 0.89669 0.90547 0.91379 0.92878 0.94744 0.95875 0.96806 1.00036 1.02976 1.04698 1.06356 1.08007 1.08866 1.10271 1.13930 1.16948 1.18079 1.23719 1.24327 1.27591 1.30519 1.34112 1.46125 1.48181 1.80627 22.27262 22.30792 22.51754 22.52987 22.55380 22.55571 22.62553 22.62729 22.65254 22.66471 22.69048 22.76457 22.77840 41.57867 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.313787 0.478197 0.354114 -0.518833 -0.430123 -0.404933 0.345870 -0.184345 -0.808051 -0.358081 -0.386754 -0.207369 -0.194305 -0.253280 0.268229 0.232770 0.257917 0.227138 0.229063 0.235140 0.224973 0.265109 0.256575 0.226853 0.228824 0.229089 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 O C C C C C C C C C C C C C -0.313787 0.478197 0.354114 -0.250604 -0.197353 -0.147016 0.345870 0.042793 -0.118875 -0.092971 -0.130179 0.019484 0.034519 -0.024191 0.00000 1.43575376e-01 6.33272061e-01 1.18871695e-01 2.04067223e+02 -8.52239002e+00 1.31079025e+02 1.41349114e+01 6.02479177e+00 8.97097697e+01 -3.7495 -0.0007 -0.0004 0.0004 6.1476 9.9874 21.9765 32.8726 46.4334 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 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 21.1309 32.6019 46.4256 76.3699 198.1703 208.7950 222.2905 288.9594 307.3642 390.4012 411.6852 439.6569 481.4596 513.9355 534.3162 563.4539 604.8818 619.7052 689.9925 693.1875 709.0590 760.4840 788.5972 808.7312 833.6786 881.0317 898.2083 909.4556 924.0927 967.1561 975.1124 985.3875 986.2412 987.1891 1001.5213 1019.5081 1047.4742 1077.3960 1086.5287 1137.0856 1166.7242 1171.3089 1172.3891 1200.8929 1250.9387 1296.3080 1308.9896 1378.9402 1386.7326 1397.1675 1422.8276 1442.2924 1470.5464 1473.0252 1474.6378 1482.6289 1593.7467 1594.4731 1611.0197 1612.8021 2976.7077 3058.0767 3087.2604 3127.6384 3130.0966 3139.7240 3143.4074 3149.4512 3156.6309 3165.6084 3173.2705 3174.7203 1.1002 3.5256 3.7854 4.3023 4.0507 3.3761 4.2174 4.5252 4.8504 3.5581 2.9260 2.8849 3.2986 5.0665 4.0150 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