Gaussian 09 GINC-KIMIK2029 CBGUSER 000093513 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-524.inp" -scrdir="/scratch/" chk=000093513.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 000093513 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 9 25 10 26 13 5 7 8 6 14 15 9 16 17 10 11 12 18 19 20 13 21 22 23 13 24 1.4215 0.9724 1.3774 0.9684 1.2267 1.4654 1.4163 1.3875 1.5242 1.0986 1.096 1.5242 1.0982 1.0965 1.358 1.5102 1.3349 1.0849 1.0941 1.0945 1.4965 1.0924 1.0935 1.0951 1.4784 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 5 5 7 4 4 4 6 6 14 5 5 5 9 9 16 4 4 10 4 4 12 1 1 1 6 6 19 2 2 7 7 7 7 21 21 22 8 8 13 3 3 10 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 26 7 8 8 6 14 15 14 15 15 9 16 17 16 17 17 10 11 11 12 18 18 6 19 20 19 20 20 7 13 13 21 22 23 22 23 23 13 24 24 10 12 12 107.574 110.4487 121.6715 119.5932 118.727 110.9341 109.7199 111.7344 109.0378 110.6956 104.4987 112.9144 109.803 111.0499 108.9147 109.0953 104.7228 121.4631 118.0357 120.4982 125.5129 114.2388 120.2471 108.7686 108.1371 108.7561 110.9425 111.5707 108.5814 123.0293 117.8355 119.1323 114.513 111.5142 110.0659 104.0838 107.8371 108.5064 117.4172 122.8827 119.6995 121.4843 120.7891 117.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 25 26 26 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 11 11 4 4 4 10 10 10 4 4 18 18 2 2 7 7 8 8 24 24 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 10 10 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 19 20 7 13 6 14 15 6 14 15 10 11 10 11 12 18 12 18 9 16 17 9 16 17 9 16 17 1 19 20 1 19 20 1 19 20 2 13 2 13 21 22 23 21 22 23 13 24 13 24 3 12 3 12 3 10 3 10 -61.3208 178.1116 60.3787 -19.3079 160.0672 -91.0548 148.4064 32.9896 90.002 -30.5368 -145.9536 179.2766 -0.103 -1.7713 178.8491 -179.8972 -0.312 1.1285 -179.2864 -179.9155 -58.1622 57.1793 -58.9732 62.7801 178.1216 55.4499 177.2032 -67.4552 -179.2585 -60.4371 60.7736 58.4887 177.3102 -61.4791 -55.272 63.5494 -175.2399 -179.4016 1.2311 -0.0371 -179.4044 162.7354 44.8808 -75.598 -16.6505 -134.5051 105.0162 0.0305 179.7487 -179.5316 0.1866 0.4528 -179.4572 179.8529 -0.057 179.5178 -0.5716 -0.2098 179.7008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 5460 NPrTT= 27807 LenC2= 5069 LenP2D= 17394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00306 0.00352 0.00453 0.00917 0.00961 0.01199 0.01412 0.01560 0.01892 0.02040 0.02061 0.02243 0.02438 0.03673 0.04084 0.04463 0.04832 0.05243 0.05431 0.06039 0.06888 0.07045 0.08286 0.09608 0.11979 0.12247 0.12975 0.14201 0.15374 0.15946 0.16003 0.16024 0.16062 0.16579 0.17107 0.20622 0.22217 0.22922 0.23083 0.24240 0.24856 0.25019 0.25386 0.25921 0.30186 0.30493 0.31444 0.32018 0.33252 0.33749 0.33876 0.34023 0.34211 0.34252 0.34345 0.34379 0.34476 0.34735 0.35186 0.35715 0.36052 0.38639 0.42991 0.45933 0.47559 0.49624 0.53121 0.54017 0.55651 0.58255 0.87939 RFO step: Lambda=-3.22744665D-08. 1 2 3 0.00207238 0.00000225 0.00000000 0.00000168 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.77419 1.87197 2.64614 1.86985 2.41401 2.80404 2.67346 2.62571 2.92591 2.09018 2.08511 2.91323 2.09504 2.08961 2.63664 2.86663 2.60493 2.06756 2.08624 2.10228 2.81225 2.08686 2.08574 2.09210 2.76377 2.06588 1.90623 1.95228 2.12856 2.06030 2.09114 1.97375 1.87702 1.91179 1.91484 1.92261 1.85985 1.95238 1.90229 1.92738 1.91874 1.89753 1.86345 2.07946 2.05952 2.14389 2.13651 2.01512 2.13153 1.95972 1.81620 1.93828 1.93258 1.92674 1.88636 2.15185 1.97732 2.15399 1.94446 1.95623 1.96068 1.83980 1.87086 1.88550 2.13363 2.09628 2.05323 2.14955 2.16273 1.97086 -1.09091 3.10140 1.07584 -0.09838 3.05144 -1.53066 2.63567 0.62102 1.52507 -0.59179 -2.60643 3.08104 -0.08676 0.02680 -3.14101 -3.06233 0.08576 -0.00470 -3.13979 -3.12289 -0.99743 1.04439 -1.02753 1.09793 3.13976 1.01460 3.14006 -1.10130 -3.07135 -1.04962 1.03869 1.09586 3.11759 -1.07729 -0.93828 1.08345 -3.11142 3.10509 -0.04556 -0.00896 3.12357 2.85787 0.80100 -1.32588 -0.31097 -2.36784 1.78847 0.00017 -3.13111 3.13484 0.00356 0.02092 -3.11083 -3.11243 0.03901 3.13570 -0.01582 -0.01597 3.11569 0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00013 0.00003 -0.00008 -0.00011 0.00007 0.00001 -0.00010 0.00007 0.00001 0.00002 0.00008 0.00007 0.00001 0.00005 0.00001 0.00007 -0.00001 0.00004 0.00012 -0.00001 0.00010 -0.00001 0.00012 -0.00001 -0.00006 0.00015 0.00002 -0.00005 -0.00006 -0.00007 0.00006 0.00005 -0.00001 0.00006 -0.00010 0.00033 -0.00012 0.00006 -0.00013 -0.00010 -0.00006 0.00006 -0.00021 0.00015 0.00005 -0.00005 0.00000 -0.00014 -0.00011 0.00006 0.00016 -0.00002 0.00006 0.00016 -0.00014 -0.00002 0.00010 -0.00004 -0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00021 -0.00022 0.00002 0.00003 -0.00005 0.00025 0.00020 0.00016 0.00012 0.00035 0.00081 0.00082 0.00088 -0.00037 -0.00035 -0.00030 -0.00153 -0.00140 -0.00034 -0.00021 0.00140 0.00152 0.00025 0.00038 0.00200 0.00197 0.00187 0.00203 0.00200 0.00189 0.00194 0.00191 0.00181 -0.00004 -0.00017 0.00000 -0.00002 -0.00014 0.00002 0.00018 0.00005 0.00022 0.00017 -0.00008 0.00004 -0.00021 0.00296 0.00287 0.00293 0.00309 0.00300 0.00306 0.00027 0.00008 0.00014 -0.00006 0.00044 0.00031 0.00067 0.00054 -0.00076 -0.00063 -0.00057 -0.00044 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00021 0.00016 0.00016 0.00010 -0.00028 0.00003 0.00004 0.00003 -0.00008 -0.00007 -0.00009 -0.00009 -0.00047 0.00003 -0.00034 0.00000 0.00009 -0.00012 -0.00003 0.00045 0.00043 0.00048 0.00043 0.00042 0.00046 0.00049 0.00048 0.00052 0.00015 0.00022 0.00020 0.00018 0.00025 0.00023 0.00017 0.00023 0.00022 -0.00032 0.00010 0.00008 0.00049 0.00102 0.00093 0.00093 0.00063 0.00053 0.00054 0.00009 0.00015 -0.00001 0.00006 0.00018 0.00025 -0.00020 -0.00013 0.00011 0.00003 0.00004 -0.00003 0.00009 0.00002 -0.00014 0.00003 -0.00008 -0.00011 0.00005 0.00002 -0.00009 0.00008 0.00001 0.00003 0.00007 0.00006 -0.00001 0.00001 0.00000 0.00006 -0.00001 0.00003 0.00015 -0.00002 0.00011 -0.00001 0.00011 0.00000 -0.00003 0.00016 -0.00003 -0.00004 -0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00008 -0.00006 0.00031 -0.00014 0.00010 -0.00012 -0.00015 -0.00003 0.00005 -0.00025 0.00019 0.00001 -0.00003 0.00001 -0.00015 -0.00007 0.00004 0.00019 -0.00004 0.00005 0.00016 -0.00013 -0.00003 0.00011 -0.00003 -0.00008 0.00010 -0.00011 0.00001 0.00002 0.00018 -0.00020 0.00002 0.00003 -0.00004 0.00046 0.00036 0.00033 0.00023 0.00008 0.00084 0.00086 0.00090 -0.00045 -0.00043 -0.00039 -0.00162 -0.00187 -0.00031 -0.00055 0.00139 0.00161 0.00013 0.00035 0.00245 0.00241 0.00235 0.00245 0.00241 0.00236 0.00243 0.00239 0.00233 0.00011 0.00005 0.00020 0.00016 0.00010 0.00025 0.00035 0.00029 0.00044 -0.00015 0.00002 0.00012 0.00028 0.00398 0.00379 0.00386 0.00372 0.00354 0.00360 0.00036 0.00023 0.00013 0.00000 0.00062 0.00056 0.00047 0.00041 -0.00065 -0.00059 -0.00053 -0.00047 2.77428 1.87199 2.64601 1.86988 2.41393 2.80392 2.67352 2.62574 2.92582 2.09026 2.08512 2.91326 2.09511 2.08967 2.63662 2.86664 2.60493 2.06762 2.08623 2.10231 2.81240 2.08684 2.08585 2.09209 2.76387 2.06588 1.90620 1.95244 2.12853 2.06026 2.09112 1.97368 1.87706 1.91180 1.91483 1.92269 1.85980 1.95270 1.90216 1.92749 1.91862 1.89738 1.86342 2.07952 2.05926 2.14408 2.13652 2.01510 2.13155 1.95957 1.81613 1.93832 1.93276 1.92670 1.88641 2.15201 1.97719 2.15396 1.94457 1.95620 1.96060 1.83991 1.87075 1.88551 2.13365 2.09646 2.05303 2.14957 2.16275 1.97082 -1.09045 3.10176 1.07617 -0.09815 3.05152 -1.52982 2.63653 0.62193 1.52462 -0.59222 -2.60682 3.07942 -0.08863 0.02649 -3.14156 -3.06094 0.08737 -0.00457 -3.13945 -3.12044 -0.99503 1.04675 -1.02507 1.10034 -3.14107 1.01703 -3.14074 -1.09897 -3.07124 -1.04957 1.03889 1.09602 3.11769 -1.07704 -0.93793 1.08374 -3.11099 3.10494 -0.04554 -0.00884 3.12386 2.86185 0.80480 -1.32202 -0.30725 -2.36430 1.79207 0.00053 -3.13088 3.13496 0.00356 0.02154 -3.11027 -3.11196 0.03942 3.13505 -0.01642 -0.01649 3.11523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.006946 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.723782e-08 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 9 25 10 26 13 5 7 8 6 14 15 9 16 17 10 11 12 18 19 20 13 21 22 23 13 24 1.468 0.9906 1.4003 0.9895 1.2774 1.4838 1.4147 1.3895 1.5483 1.1061 1.1034 1.5416 1.1086 1.1058 1.3952 1.517 1.3785 1.0941 1.104 1.1125 1.4882 1.1043 1.1037 1.1071 1.4625 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 5 5 7 4 4 4 6 6 14 5 5 5 9 9 16 4 4 10 4 4 12 1 1 1 6 6 19 2 2 7 7 7 7 21 21 22 8 8 13 3 3 10 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 26 7 8 8 6 14 15 14 15 15 9 16 17 16 17 17 10 11 11 12 18 18 6 19 20 19 20 20 7 13 13 21 22 23 22 23 23 13 24 24 10 12 12 109.2189 111.8576 121.9575 118.0465 119.8136 113.0875 107.5453 109.5377 109.7121 110.1577 106.5618 111.8634 108.9934 110.431 109.9357 108.7203 106.7678 119.1446 118.0015 122.8358 122.4129 115.4581 122.1279 112.2835 104.0604 111.0553 110.7285 110.394 108.0806 123.292 113.2918 123.4145 111.4092 112.0839 112.3389 105.4129 107.1922 108.031 122.2479 120.1082 117.6414 123.1603 123.9151 112.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 25 25 25 26 26 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 11 11 4 4 4 10 10 10 4 4 18 18 2 2 7 7 8 8 24 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 9 9 9 10 10 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 19 20 7 13 6 14 15 6 14 15 10 11 10 11 12 18 12 18 9 16 17 9 16 17 9 16 17 1 19 20 1 19 20 1 19 20 2 13 2 13 21 22 23 21 22 23 13 24 13 24 3 12 3 12 3 10 3 -62.5046 177.6969 61.6412 -5.6367 174.8349 -87.7003 151.0126 35.582 87.38 -33.9071 -149.3377 176.5308 -4.971 1.5353 -179.9665 -175.4585 4.9137 -0.269 -179.8969 -178.9284 -57.1487 59.8394 -58.8729 62.9068 -180.1052 58.1325 -180.0878 -63.0997 -175.9755 -60.139 59.5123 62.788 178.6245 -61.7242 -53.7592 62.0773 -178.2714 177.9085 -2.6105 -0.5134 178.9676 163.7438 45.8941 -75.9673 -17.8173 -135.667 102.4716 0.0096 -179.3992 179.6129 0.204 1.1986 -178.2373 -178.3291 2.235 179.6625 -0.9066 -0.9148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.736043 0.000000 8.479870 2.785605 0.000000 4.858304 3.700576 4.054251 0.000000 3.767215 4.920664 5.518747 1.465381 0.000000 2.395416 5.593682 6.224394 2.463048 1.524206 0.000000 5.618127 2.404240 3.579531 1.416336 2.516505 3.335446 0.000000 5.565134 4.169197 3.523632 1.387519 2.465915 3.278176 2.412531 0.000000 1.421473 6.971347 7.725220 3.829278 2.540775 1.524212 4.689870 4.628798 0.000000 6.785461 1.377400 2.379410 2.420301 3.763545 4.515945 1.357968 2.792874 5.949688 0.000000 5.473164 2.878932 4.868654 2.509492 2.896848 3.525561 1.510229 3.781776 4.581112 2.491289 0.000000 6.735830 3.791911 2.355220 2.420572 3.729104 4.473546 2.848045 1.334939 5.893768 2.546336 4.356031 0.000000 7.338962 2.462033 1.226670 2.827616 4.292278 5.040450 2.462144 2.405273 6.527642 1.496477 3.865640 1.478418 0.000000 4.070716 5.727000 5.956394 2.107325 1.098647 2.150043 3.361752 2.594758 2.770793 4.488523 3.884638 3.911455 4.756362 0.000000 4.072999 4.993434 6.035699 2.130297 1.096046 2.169172 2.696016 3.326174 2.768512 4.028249 2.545427 4.494583 4.826775 1.735307 0.000000 2.625492 5.875885 6.052203 2.702657 2.159473 1.098169 3.734082 3.057887 2.148111 4.708117 4.258903 4.168231 4.931678 2.499563 3.074069 0.000000 2.602518 5.138326 6.102996 2.713620 2.173988 1.096536 3.132616 3.688053 2.149219 4.248338 3.078958 4.701110 4.975221 3.071236 2.570769 1.737939 0.000000 5.322630 5.251083 4.441773 2.082825 2.572412 3.251218 3.361067 1.084886 4.392609 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41.60439 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 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 -18.79150 -18.77235 -18.70207 -14.06814 -9.96592 -9.96111 -9.95970 -9.95904 -9.95609 -9.94782 -9.92650 -9.91966 -9.89599 -0.98760 -0.96276 -0.92682 -0.91617 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5.133570 2.539346 2.488092 6.633503 1.488178 3.944486 1.462523 0.000000 4.180455 5.773982 6.082191 2.101118 1.106077 2.185405 3.369323 2.563808 2.796149 4.497889 3.901707 3.928375 4.828572 0.000000 4.142364 5.065182 6.176132 2.124691 1.103393 2.189119 2.694511 3.325610 2.796127 4.060774 2.534036 4.514763 4.916047 1.771060 0.000000 2.787236 5.929464 6.147057 2.759495 2.178013 1.108646 3.754731 3.065849 2.184300 4.724460 4.289301 4.180539 4.986511 2.529306 3.095918 0.000000 2.697791 5.261538 6.261834 2.801227 2.194393 1.105774 3.185770 3.748908 2.166459 4.332541 3.114302 4.758449 5.093903 3.104834 2.555898 1.777405 0.000000 5.475962 5.276132 4.580827 2.105857 2.579451 3.290370 3.387852 1.094107 4.411355 3.877306 4.619375 2.168269 3.491715 2.255523 3.555963 2.883424 4.003624 0.000000 2.039951 7.171245 8.281108 4.206828 2.819280 2.190920 4.856767 5.186100 1.103988 6.218048 4.435816 6.473141 7.024418 3.157138 2.604116 3.105113 2.526204 5.076693 0.000000 2.136873 7.693452 8.209867 4.190293 2.812679 2.193050 5.263163 4.724136 1.112478 6.513823 5.343694 6.071460 6.961422 2.591920 3.144230 2.543129 3.095915 4.251938 1.794082 0.000000 6.334946 2.594265 5.026020 3.429515 3.977121 4.458490 2.177993 4.589794 5.543621 2.701972 1.104319 4.892071 4.179992 4.984354 3.621249 5.116540 3.813996 5.506513 5.308980 6.328454 0.000000 4.633504 3.894625 5.750292 2.750980 2.674338 2.899969 2.185935 4.093354 3.820606 3.370975 1.103726 4.849416 4.648043 3.747180 2.275711 3.742946 2.276129 4.755815 3.563793 4.655211 1.756592 0.000000 6.027012 3.557464 5.567544 2.959516 3.146433 4.077245 2.191672 4.243317 4.932449 3.193843 1.107091 4.868577 4.529912 3.961128 2.446546 4.909536 3.813315 4.979548 4.544591 5.513107 1.779862 1.788941 0.000000 7.570261 4.594371 2.684084 3.409767 4.609550 5.287454 3.925524 2.146436 6.654242 3.459706 5.440561 1.093217 2.194909 4.600491 5.443765 4.794507 5.630280 2.508798 7.287566 6.671412 5.972156 5.917641 5.937884 0.000000 0.990602 8.151553 8.647627 5.169537 4.151005 2.708490 6.002930 5.628333 2.023322 7.092846 6.058161 6.757129 7.510636 4.370447 4.648980 2.581888 2.999234 5.301294 2.876951 2.417236 6.795119 5.164377 6.587977 7.316426 0.000000 7.823691 0.989483 3.732864 3.947991 5.006990 5.681678 2.548651 4.678711 6.981124 1.992871 2.527297 4.444105 3.281482 5.872098 4.878808 6.089584 5.156631 5.746251 6.910650 7.651534 1.876490 3.449545 3.012525 5.407863 8.134312 0.000000 1.5936717 0.3710211 0.3259539 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= 151 151 151 151 151 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 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 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= 5460 NPrTT= 27807 LenC2= 5047 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.15D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.009158467837 -629.361522926160 0.647635541678 -630.024724809930 -0.663201883770 -630.314860117230 -0.290135307300 -630.322951311240 -0.008091194010 -630.334585291355 -0.011633980115 -630.335443186625 -0.000857895270 -630.335642285142 -0.000199098517 -630.335747307691 -0.000105022549 -630.335765521443 -0.000018213751 -630.335770919883 -0.000005398440 -630.335753245965 0.000017673918 -630.335753402467 -0.000000156502 -630.335753466366 -0.000000063899 -630.335753544327 -0.000000077961 -630.335753582616 -0.000000038289 -630.335753584194 -0.000000001578 -630.335753584234 -0.000000000040 -630.335753584242 -0.000000000008 -630.335753584251 -0.000000000009 -630.335753584 20 6.282025310743e+02 -3.068768996698e+03 1.012250478872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73413750e+00 2.63181240e-01 -1.31201930e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023286986 0.016698606 0.015899152 0.020174889 -0.009283662 0.009695286 0.070934943 -0.006559129 0.021090642 0.017713668 0.006016230 -0.005945203 -0.002281351 -0.004227025 0.000141147 -0.000697306 0.000747699 -0.002003589 -0.027545330 0.011780716 -0.001609310 -0.045657989 -0.006662643 -0.012810130 0.011827073 -0.001335303 -0.007659831 0.002581218 -0.032680501 -0.002529338 -0.007527898 -0.004603313 -0.003390491 0.025601042 0.026433868 0.009865030 -0.034878363 0.002135976 -0.008775051 0.002140113 -0.005966752 -0.002603931 0.002303179 0.006198080 -0.000402549 0.002304612 -0.007621476 0.001614078 0.000265679 0.006548009 0.002050155 -0.006963415 -0.004841423 -0.002824632 -0.003577557 0.005837435 -0.000656142 0.000886207 -0.006963718 -0.012455003 0.006889609 0.002438567 0.003462497 -0.007272059 0.000161994 0.001033710 -0.002499228 0.005040819 -0.006880290 0.003872789 -0.004196201 0.000574624 -0.000841246 -0.012321092 0.011006025 -0.004466295 0.017224239 -0.005886854 0.070934943 0.014455777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.354007200412 -630.354029252017 -0.000022051605 -630.354028718161 0.000000533857 -630.354029376771 -0.000000658611 -630.354029427057 -0.000000050286 -630.354029439604 -0.000000012547 -630.354029440135 -0.000000000531 -630.354029440165 -0.000000000030 -630.354029440174 -0.000000000008 -630.354029440 9 6.273918912458e+02 -3.045816281238e+03 1.001280360191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.793571 -18.777768 -18.703306 -14.075460 -9.973090 -9.968831 -9.968315 -9.967252 -9.957640 -9.955963 -9.934500 -9.928672 -9.902088 -0.974988 -0.944597 -0.918765 -0.895072 -0.757505 -0.738509 -0.707689 -0.662031 -0.640462 -0.590474 -0.579739 -0.547361 -0.517895 -0.489803 -0.473757 -0.448450 -0.437469 -0.431786 -0.412318 -0.405356 -0.398501 -0.393088 -0.374814 -0.369219 -0.355617 -0.347521 -0.335009 -0.324414 -0.320535 -0.302614 -0.294548 -0.290304 -0.238853 -0.225770 -0.175110 -0.165885 -0.053166 -0.037580 0.013165 0.017743 0.042093 0.060169 0.074944 0.077535 0.089294 0.096493 0.099831 0.106974 0.122030 0.129783 0.135450 0.150544 0.153423 0.160738 0.169527 0.175485 0.183255 0.190151 0.213242 0.223531 0.230883 0.239488 0.242352 0.251275 0.260575 0.275992 0.291269 0.306977 0.308235 0.323053 0.336076 0.343362 0.353093 0.358035 0.366034 0.377034 0.378004 0.388146 0.400064 0.410589 0.423559 0.438471 0.441126 0.448629 0.477384 0.494494 0.509483 0.529252 0.567732 0.571740 0.599244 0.629877 0.642882 0.676994 0.689597 0.707251 0.745702 0.769303 0.796582 0.821051 0.825669 0.832474 0.849809 0.859368 0.869987 0.909836 0.932685 0.939190 0.953239 0.963296 0.984477 1.020224 1.029790 1.035439 1.066206 1.072000 1.081396 1.108814 1.127702 1.140828 1.141453 1.202900 1.214808 1.283515 1.324837 1.400749 1.477710 1.621839 1.726120 1.732667 22.311434 22.456973 22.501614 22.547933 22.568637 22.597034 22.623054 22.673192 22.713259 31.475904 41.463476 41.519775 41.600909 29.116586 29.119012 29.117872 22.046181 15.958168 15.960204 15.956576 15.955497 15.956349 15.955399 15.955722 15.956790 15.953635 2.542675 2.539328 1.893909 2.607095 1.522927 1.582475 1.695840 1.550403 1.754949 1.651741 1.474710 1.592637 1.549494 1.375731 1.283255 1.524453 1.192389 1.359481 1.499297 1.129626 1.300941 1.202458 1.349976 1.315970 1.316128 1.509802 1.311251 2.201216 1.664164 2.262896 1.928089 1.819747 2.235096 1.588904 1.978202 2.380694 1.954019 1.607805 1.523075 1.448555 1.616461 1.227090 1.364387 1.210880 1.483952 1.559747 1.781973 1.329529 1.190004 1.558070 1.252290 1.332385 1.735321 1.448870 1.379881 1.449340 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85947 0.94944 0.90457 1.22829 1.14128 1.06181 0.48014 0.35965 0.30888 1.13234 0.85937 0.95428 0.89909 1.17188 0.97943 1.29446 0.40339 0.18038 0.50256 1.13254 0.85916 0.97484 0.86520 1.02833 1.32746 1.00717 0.24401 0.45718 0.36375 1.15915 0.83112 0.82327 0.71108 0.97244 0.98146 1.13500 0.10042 0.04297 0.37712 1.17431 0.81423 0.73166 0.66999 0.75855 0.97163 0.90819 0.03003 0.21519 0.13753 1.17430 0.81422 0.72881 0.60157 0.85941 0.93147 0.87444 0.04652 0.21202 0.13901 1.17429 0.81415 0.74801 0.29670 0.88752 0.83125 0.86588 -0.01753 -0.05637 0.22543 1.17437 0.81416 0.76293 0.43763 0.94521 0.83393 0.82014 0.08174 0.06528 0.23439 1.17441 0.81427 0.74080 0.61010 0.82331 0.96781 0.78871 0.07737 0.24161 0.07761 1.17441 0.81390 0.76177 0.41044 0.86724 0.83515 0.83384 0.06094 0.02333 0.21391 1.17417 0.81431 0.72037 0.73177 0.92528 0.88022 0.93253 0.20900 0.15758 0.22884 1.17435 0.81407 0.74778 0.55167 0.89281 0.93810 0.79979 -0.00073 0.16349 0.23642 1.17450 0.81400 0.78250 0.28519 0.85820 0.90210 0.75931 0.06161 0.04320 0.17725 0.51378 0.26139 0.51566 0.24645 0.51195 0.26901 0.51121 0.25967 0.51570 0.25380 0.51606 0.26729 0.51425 0.29880 0.51164 0.27352 0.50944 0.23878 0.50586 0.23802 0.50910 0.24197 0.48974 0.17348 0.48780 0.17603 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.425902 -0.377176 -0.259636 -0.134044 -0.411326 -0.381764 0.230677 -0.169792 -0.316015 0.005074 -0.774083 -0.317748 0.142150 0.224826 0.237894 0.219038 0.229121 0.230496 0.216650 0.186944 0.214835 0.251775 0.256123 0.248926 0.336780 0.336176 0.00000 -2.97202913e+00 3.41116753e-01 -1.16618248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5541 0.8670 -2.9641 8.1611 -116.4681 -63.5551 -78.1335 12.9841 -2.2013 -2.4536 -30.4158 22.4971 7.9187 12.9841 -2.2013 -2.4536 -28.4875 9.8867 8.3258 8.8693 -25.2025 -37.4652 -6.0903 -4.2201 -1.2148 14.1755 -4239.3785 -641.2035 -239.6929 225.2363 -15.2705 39.7466 11.3648 -14.9683 -5.1592 -611.7937 -564.2418 -165.8147 -57.2170 -9.2370 23.8962 0 -630.3540294 5.936E-9 2.167E-5 -22.6134272,16.7260616,5.8873655,9.6533569,-1.6366123,-1.8241717 C01 [X(C9H13N1O3)] -2.9720291 0.3411168 -1.1661825 @ -0.000006194 0.000012070 0.000016082 -0.000029066 -0.000052814 -0.000010603 -0.000028326 0.000001213 -0.000012628 -0.000043374 0.000015788 -0.000043051 0.000030101 -0.000003368 0.000064514 0.000015105 0.000000099 -0.000047270 0.000011698 -0.000011667 0.000023442 0.000003561 0.000002136 0.000007020 0.000001070 0.000004258 0.000005687 -0.000002718 0.000048866 0.000000473 0.000003980 0.000006088 -0.000012069 -0.000042826 -0.000009522 -0.000017986 0.000093260 -0.000014327 0.000006892 -0.000016026 -0.000006487 -0.000015025 0.000005773 0.000009605 -0.000004111 0.000014864 -0.000018486 0.000012975 -0.000010912 0.000016151 0.000016565 -0.000010864 -0.000010899 -0.000015041 -0.000011441 0.000003890 0.000011315 0.000000636 -0.000010325 -0.000002502 0.000012848 0.000001749 0.000006124 -0.000015502 -0.000000371 0.000011049 -0.000008919 0.000000290 -0.000002761 0.000021703 0.000004853 -0.000008733 0.000009419 -0.000010697 0.000017865 0.000002147 0.000021909 -0.000008221 170.10119999999995 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000093513 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1272.inp" -scrdir="/scratch/" chk=000093513-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 000093513 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000037 0.050000 0.010356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.373293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.7899720843 156 364 156 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 0 170.10119999999995 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.952221 0.000000 8.735269 2.749275 0.000000 5.027785 3.731781 4.181735 0.000000 3.867733 4.993478 5.661363 1.483832 0.000000 2.499609 5.689721 6.360332 2.530000 1.548325 0.000000 5.759469 2.460148 3.704514 1.414735 2.534844 3.375893 0.000000 5.708155 4.183244 3.664370 1.389468 2.463978 3.302116 2.426260 0.000000 1.468037 7.097620 7.875841 3.889538 2.559618 1.541616 4.743361 4.645778 0.000000 6.957421 1.400278 2.434383 2.422980 3.798001 4.569875 1.395249 2.785276 6.023015 0.000000 5.593084 2.988245 4.991967 2.513519 2.915602 3.568686 1.516953 3.796899 4.645118 2.557961 0.000000 6.898662 3.708362 2.419854 2.425716 3.754205 4.507311 2.832451 1.378469 5.934837 2.459479 4.347954 0.000000 7.551926 2.413178 1.277440 2.904327 4.384382 5.133570 2.539345 2.488092 6.633502 1.488177 3.944485 1.462523 0.000000 4.180455 5.773982 6.082191 2.101119 1.106077 2.185405 3.369323 2.563809 2.796149 4.497890 3.901708 3.928375 4.828572 0.000000 4.142364 5.065183 6.176132 2.124691 1.103393 2.189119 2.694511 3.325610 2.796127 4.060774 2.534037 4.514763 4.916046 1.771059 0.000000 2.787237 5.929464 6.147057 2.759495 2.178013 1.108646 3.754731 3.065849 2.184300 4.724459 4.289301 4.180539 4.986510 2.529305 3.095918 0.000000 2.697791 5.261538 6.261834 2.801227 2.194393 1.105774 3.185769 3.748908 2.166459 4.332541 3.114301 4.758450 5.093903 3.104834 2.555898 1.777406 0.000000 5.475963 5.276133 4.580827 2.105857 2.579451 3.290370 3.387853 1.094107 4.411355 3.877306 4.619376 2.168270 3.491715 2.255524 3.555963 2.883424 4.003625 0.000000 2.039950 7.171245 8.281107 4.206827 2.819279 2.190920 4.856767 5.186099 1.103988 6.218048 4.435816 6.473142 7.024417 3.157137 2.604116 3.105113 2.526204 5.076693 0.000000 2.136873 7.693452 8.209867 4.190293 2.812679 2.193050 5.263163 4.724136 1.112479 6.513823 5.343695 6.071460 6.961422 2.591919 3.144230 2.543129 3.095915 4.251939 1.794082 0.000000 6.334945 2.594265 5.026020 3.429514 3.977120 4.458490 2.177992 4.589794 5.543621 2.701972 1.104318 4.892071 4.179991 4.984354 3.621248 5.116539 3.813995 5.506514 5.308979 6.328454 0.000000 4.633503 3.894625 5.750292 2.750980 2.674338 2.899968 2.185935 4.093354 3.820605 3.370975 1.103726 4.849417 4.648043 3.747179 2.275710 3.742945 2.276128 4.755815 3.563793 4.655211 1.756592 0.000000 6.027013 3.557465 5.567545 2.959516 3.146433 4.077245 2.191672 4.243318 4.932449 3.193844 1.107091 4.868578 4.529912 3.961128 2.446546 4.909536 3.813315 4.979548 4.544590 5.513108 1.779861 1.788941 0.000000 7.570261 4.594372 2.684084 3.409767 4.609550 5.287454 3.925525 2.146436 6.654241 3.459707 5.440561 1.093216 2.194910 4.600492 5.443765 4.794506 5.630280 2.508797 7.287566 6.671412 5.972156 5.917641 5.937885 0.000000 0.990602 8.151553 8.647627 5.169537 4.151005 2.708491 6.002929 5.628333 2.023322 7.092846 6.058162 6.757130 7.510636 4.370447 4.648980 2.581889 2.999234 5.301295 2.876951 2.417236 6.795119 5.164376 6.587977 7.316426 0.000000 7.823691 0.989482 3.732864 3.947991 5.006991 5.681678 2.548652 4.678711 6.981124 1.992872 2.527296 4.444105 3.281482 5.872098 4.878808 6.089584 5.156630 5.746252 6.910650 7.651535 1.876491 3.449545 3.012526 5.407864 8.134312 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,6,12,5,8,9,7,13,10,4,1,3,2/CRV:3.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NCCC3C3CC3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s2s7;s7;s8;s3s10s12;s5;s5;s6;s6;s8;s9;s9;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5936716 0.3710211 0.3259539 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= 5460 NPrTT= 27807 LenC2= 5047 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.15D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.028563157617 -629.998275312191 0.030287845426 -629.979847963200 0.018427348991 -629.910529813035 0.069318150165 -629.910580909124 -0.000051096089 -627.682440140117 2.228140769007 -630.017348514851 -2.334908374734 -630.268440767616 -0.251092252765 -630.341785570976 -0.073344803360 -630.352258478829 -0.010472907853 -630.353934861098 -0.001676382269 -630.354016956981 -0.000082095882 -630.354024686802 -0.000007729821 -630.354026773091 -0.000002086289 -630.354026952642 -0.000000179551 -630.354026956655 -0.000000004014 -630.354026958084 -0.000000001429 -630.354026958122 -0.000000000038 -630.354026958120 0.000000000002 -630.354026958 19 6.273918752183e+02 -3.045816189949e+03 1.001280315688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 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= 6.47D-15 1.23D-09 XBig12= 4.58D+02 1.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 3.23D+02 2.96D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 8.80D-01 8.99D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 3.21D-04 1.99D-03. 48 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 5.05D-08 2.46D-05. 6 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.27D-11 3.20D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.87D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.379 6.500 117.523 16.370 1.478 75.196 345.181 24.662 209.236 67.051 4.977 132.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.100S 2017-06-30T08:24:17.000+02:00 -18.79357 -18.77777 -18.70331 -14.07546 -9.97309 -9.96883 -9.96832 -9.96725 -9.95764 -9.95596 -9.93450 -9.92867 -9.90209 -0.97499 -0.94460 -0.91877 -0.89507 -0.75750 -0.73851 -0.70769 -0.66203 -0.64046 -0.59047 -0.57974 -0.54736 -0.51790 -0.48980 -0.47376 -0.44845 -0.43747 -0.43179 -0.41232 -0.40536 -0.39850 -0.39309 -0.37482 -0.36922 -0.35562 -0.34752 -0.33501 -0.32441 -0.32053 -0.30261 -0.29455 -0.29030 -0.23885 -0.22577 -0.17511 -0.16588 -0.05317 -0.03758 0.01316 0.01774 0.04209 0.06017 0.07494 0.07753 0.08929 0.09649 0.09983 0.10698 0.12203 0.12978 0.13545 0.15054 0.15342 0.16073 0.16951 0.17548 0.18325 0.19015 0.21324 0.22353 0.23088 0.23950 0.24233 0.25128 0.26057 0.27599 0.29125 0.30699 0.30823 0.32306 0.33607 0.34335 0.35309 0.35803 0.36604 0.37704 0.37801 0.38814 0.40005 0.41060 0.42356 0.43847 0.44113 0.44863 0.47738 0.49449 0.50948 0.52926 0.56773 0.57174 0.59926 0.62988 0.64289 0.67700 0.68959 0.70725 0.74569 0.76930 0.79658 0.82105 0.82567 0.83248 0.84981 0.85937 0.86998 0.90984 0.93269 0.93918 0.95324 0.96330 0.98448 1.02022 1.02977 1.03544 1.06620 1.07200 1.08140 1.10881 1.12770 1.14083 1.14146 1.20290 1.21481 1.28351 1.32482 1.40074 1.47770 1.62183 1.72612 1.73267 22.31143 22.45698 22.50162 22.54794 22.56863 22.59703 22.62306 22.67319 22.71326 31.47590 41.46348 41.51978 41.60091 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.425900 -0.377190 -0.259634 -0.134017 -0.411332 -0.381783 0.230528 -0.169780 -0.316021 0.005190 -0.774098 -0.317721 0.142139 0.224831 0.237895 0.219043 0.229130 0.230484 0.216653 0.186946 0.214838 0.251782 0.256140 0.248923 0.336781 0.336173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.089119 -0.041017 -0.259634 -0.134017 0.051394 0.066391 0.230528 0.060704 0.087579 0.005190 -0.051339 -0.068798 0.142139 0.00000 2.95662671e+00 4.35975953e-01 1.17370653e+00 1.60378686e+02 6.49981431e+00 1.17523300e+02 1.63696321e+01 1.47806474e+00 7.51959129e+01 -5.2328 -1.5556 -0.0007 -0.0005 0.0004 11.7175 37.5603 41.9912 73.6251 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 37.0681 41.9622 73.6137 81.8626 115.9926 127.3033 164.1007 217.1884 258.9411 276.7810 309.5226 316.8930 325.6547 349.5374 387.7883 438.0084 469.7234 501.1806 518.3857 551.9644 563.5560 643.3509 728.7466 770.0662 773.0889 813.0991 854.0369 864.8278 927.0828 967.2995 981.3185 1026.9654 1034.4540 1041.7041 1048.6012 1089.3149 1110.3877 1167.8383 1200.1423 1208.0574 1245.9971 1254.6671 1274.1335 1288.2114 1333.9611 1340.3665 1367.1833 1387.2643 1391.7277 1409.2953 1456.6944 1464.7845 1470.5418 1478.7406 1489.6440 1506.5554 1547.2628 1565.5907 1634.4995 2947.2389 2976.3583 2988.9068 3012.7769 3046.5113 3058.4328 3064.6977 3074.6495 3082.7653 3149.5359 3184.4890 3562.4309 3573.5521 5.5829 4.9398 1.6944 1.8980 2.1042 3.5918 2.1475 3.9433 1.3639 3.7826 1.5437 2.8912 5.0394 2.8475 2.3314 3.8296 6.9577 5.2156 4.5485 3.9193 3.6211 6.1697 3.2224 2.0843 1.6309 1.8509 2.3637 1.2661 1.2860 4.7431 2.7433 2.8338 1.5141 1.7579 3.1949 1.7147 1.9357 1.2966 4.4377 1.6523 2.6187 1.4060 1.3698 1.0937 1.2866 2.0975 1.3339 1.2466 1.8099 1.2376 1.5167 1.7920 1.1116 1.1524 1.1084 1.1025 6.4404 6.4707 6.5446 1.0690 1.0394 1.0626 1.0639 1.0924 1.0965 1.0984 1.0979 1.1019 1.0889 1.0974 1.0664 1.0651 0.0045 0.0051 0.0054 0.0075 0.0167 0.0343 0.0341 0.1096 0.0539 0.1707 0.0871 0.1711 0.3149 0.2050 0.2066 0.4329 0.9045 0.7719 0.7201 0.7035 0.6776 1.5046 1.0083 0.7282 0.5743 0.7210 1.0158 0.5579 0.6512 2.6148 1.5565 1.7609 0.9546 1.1239 2.0698 1.1988 1.4062 1.0419 3.7659 1.4207 2.3953 1.3040 1.3102 1.0693 1.3489 2.2202 1.4690 1.4135 2.0655 1.4482 1.8962 2.2654 1.4163 1.4847 1.4491 1.4743 9.0842 9.3445 10.3015 5.4708 5.4252 5.5932 5.6897 5.9735 6.0430 6.0784 6.1149 6.1700 6.3638 6.5569 7.9734 8.0136 2.9341 7.3289 5.4640 10.3892 0.1431 1.0517 1.1642 1.0353 98.5619 15.9874 105.0890 77.5436 12.6364 10.1732 2.5925 11.9926 4.7505 5.0451 5.5748 2.9247 15.1702 4.5003 3.7918 15.9619 0.9712 50.1338 5.1186 5.7533 0.2085 76.9722 91.6744 10.1415 10.8863 15.2290 18.4240 25.9226 102.4602 14.9386 52.5398 88.7825 120.8338 15.2157 10.9767 0.6688 12.5270 16.8080 16.2820 27.6519 15.9504 7.8332 12.1062 15.5069 4.2657 11.1405 32.2053 3.7558 71.6031 92.9732 264.9723 64.8344 27.6404 10.0474 39.9624 13.9871 18.7159 6.5071 38.1108 36.1625 7.2025 5.5371 9.7291 16.5639 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.18 -0.04 0.20 -0.10 0.01 0.17 -0.11 0.00 0.21 0.02 0.01 -0.18 0.00 0.02 -0.11 0.09 0.03 -0.04 -0.02 0.00 -0.09 0.03 0.00 -0.19 0.06 -0.03 0.11 -0.06 0.00 0.05 -0.03 0.02 -0.20 0.00 0.00 -0.09 -0.06 0.00 0.07 -0.03 0.03 -0.09 -0.05 0.03 -0.10 0.11 0.05 -0.07 0.18 0.05 -0.04 0.06 0.00 -0.27 0.04 -0.05 0.14 -0.04 -0.05 0.12 0.04 -0.07 -0.40 0.02 -0.05 -0.07 -0.17 0.17 -0.24 0.02 -0.01 -0.11 0.21 -0.03 0.18 -0.11 0.00 0.25 -0.01 0.31 0.03 0.11 0.05 -0.07 -0.08 0.10 0.09 -0.01 -0.11 -0.02 -0.01 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