Gaussian 09 GINC-KIMIK2030 CBGUSER 000276254 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14664.inp" -scrdir="/scratch/" chk=000276254.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276254 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 19 20 21 21 21 18 21 6 6 7 7 17 19 9 11 22 23 10 13 12 14 12 15 16 18 24 17 25 19 26 20 27 18 20 28 29 30 31 1.3526 1.4561 1.2235 1.2172 1.2205 1.2209 1.4647 1.4786 1.5092 1.5101 1.1094 1.1094 1.4391 1.3779 1.4639 1.3798 1.4349 1.3792 1.3888 1.4176 1.0858 1.4145 1.0977 1.4137 1.094 1.403 1.0895 1.4212 1.3998 1.0968 1.093 1.1016 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 2 2 3 4 4 5 9 9 9 11 11 22 8 8 10 9 9 12 8 8 12 10 10 11 9 9 18 10 10 17 11 11 19 12 12 20 6 6 14 1 1 13 7 7 15 16 16 19 1 1 1 29 29 30 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 3 17 17 5 19 19 11 22 23 22 23 23 10 13 13 12 14 14 12 15 15 11 16 16 18 24 24 17 25 25 19 26 26 20 27 27 14 18 18 13 17 17 15 20 20 19 28 28 29 30 31 30 31 31 118.8023 124.7594 116.93 118.3105 124.7274 117.6605 117.6121 103.128 111.9551 111.9551 111.9215 111.9214 106.1165 110.0839 128.5048 121.4113 108.2654 120.5688 131.1658 110.2429 128.9048 120.8523 108.2797 130.8931 120.8271 118.0358 121.0718 120.8923 118.9634 122.0075 119.0291 117.5359 122.5036 119.9606 118.6198 121.1661 120.2141 118.5565 121.3985 120.045 124.8107 114.2137 120.9756 118.5734 119.2874 122.1392 120.0258 120.3133 119.6609 110.411 100.7206 110.4093 110.9722 112.7337 110.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 21 21 18 18 18 2 2 3 3 4 4 5 5 11 11 22 22 23 23 9 9 22 22 23 23 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 6 6 14 14 7 7 15 15 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 21 21 21 17 17 17 17 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 13 17 29 30 31 14 18 14 18 15 20 15 20 10 13 10 13 10 13 12 15 12 15 12 15 12 14 12 14 18 24 18 24 11 16 11 16 17 25 17 25 10 16 10 16 19 26 19 26 20 27 20 27 1 17 1 17 6 18 6 18 7 20 7 20 19 28 19 28 1 13 1 13 16 28 16 28 -0.0042 179.9965 -62.6613 -179.992 62.6777 0.0008 -179.9991 -179.9972 0.0029 179.9951 -0.0049 -0.0091 179.9909 -0.0001 -179.9999 -120.4873 59.5129 120.4869 -59.5129 0.0001 180.0 120.5104 -59.4898 -120.51 59.4899 0.0001 -180.0 179.9999 -0.0002 179.9996 0.0 -0.0001 -179.9998 0.0 180.0 -179.9999 0.0001 0.0002 -179.9998 -179.9999 0.0001 -0.0001 179.9999 -180.0 0.0001 -180.0 -0.0002 -0.0001 179.9996 -179.9999 0.0001 0.0001 -179.9999 -179.9988 0.0005 0.0009 -179.9999 -179.9997 0.0001 0.0003 -179.9999 -179.9999 0.0001 0.0003 -179.9997 -0.0001 179.9998 179.9998 -0.0002 -0.0012 179.9994 179.9989 -0.0005 -180.0 0.0001 0.0001 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8972 LenP2D= 29500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00836 0.00905 0.00949 0.01335 0.01490 0.01543 0.01589 0.01634 0.01721 0.01808 0.01861 0.01937 0.02025 0.02070 0.02125 0.02144 0.02153 0.02157 0.02172 0.02189 0.02319 0.04894 0.07114 0.08505 0.09295 0.09513 0.09705 0.09913 0.10680 0.15072 0.15885 0.16000 0.16000 0.16000 0.16010 0.16028 0.16406 0.17833 0.21905 0.22488 0.23253 0.23641 0.23990 0.24526 0.24797 0.24958 0.25000 0.25000 0.25001 0.25022 0.25823 0.28282 0.30355 0.30601 0.32434 0.32669 0.32670 0.33513 0.34018 0.34117 0.34357 0.34469 0.34472 0.34870 0.35193 0.35385 0.35764 0.35871 0.37964 0.39151 0.39459 0.41226 0.42326 0.42661 0.43920 0.44718 0.46409 0.47652 0.48592 0.49663 0.53727 0.58272 0.70028 0.93718 0.95062 0.96210 RFO step: Lambda=-8.89520531D-08. 1 2 0.00017801 0.00000002 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.61136 2.78359 2.45417 2.43116 2.44241 2.44484 2.80698 2.79682 2.87739 2.88076 2.09256 2.09256 2.70076 2.64216 2.77667 2.65244 2.70647 2.64433 2.67256 2.69569 2.06571 2.67081 2.06552 2.67768 2.06605 2.66078 2.06845 2.72179 2.67548 2.06531 2.09008 2.07579 2.09008 2.07080 2.15099 2.03989 2.09230 2.16174 2.06230 2.05915 1.79385 1.95238 1.95238 1.95420 1.95420 1.85929 1.91938 2.25431 2.10950 1.89941 2.09443 2.28934 1.92141 2.25372 2.10806 1.89072 2.28642 2.10605 2.09612 2.09563 2.09144 2.08695 2.14466 2.05157 2.05105 2.14930 2.08284 2.07820 2.11165 2.09334 2.02410 2.14818 2.11090 2.14049 2.07423 2.06847 2.06891 2.07261 2.14166 2.08135 2.12617 2.07567 1.93946 1.81832 1.93946 1.91879 1.92636 1.91879 -0.00001 3.14158 -1.07616 -3.14158 1.07619 0.00007 -3.14152 -3.14147 0.00012 3.14158 -0.00001 0.00002 -3.14157 0.00000 3.14159 -2.09939 1.04220 2.09939 -1.04220 0.00000 -3.14159 2.09814 -1.04345 -2.09814 1.04346 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 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0.00003 0.00007 -0.00009 0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00006 0.00004 0.00012 0.00000 -0.00003 0.00000 -0.00012 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00004 -0.00011 0.00003 -0.00007 -0.00001 -0.00004 0.00001 -0.00007 0.00007 -0.00008 0.00004 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-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.61128 2.78360 2.45428 2.43116 2.44241 2.44486 2.80683 2.79677 2.87736 2.88074 2.09256 2.09256 2.70078 2.64211 2.77663 2.65235 2.70648 2.64427 2.67254 2.69562 2.06572 2.67077 2.06557 2.67760 2.06607 2.66074 2.06843 2.72180 2.67543 2.06533 2.09006 2.07581 2.09006 2.07071 2.15066 2.04012 2.09240 2.16173 2.06229 2.05917 1.79384 1.95239 1.95239 1.95419 1.95419 1.85928 1.91940 2.25438 2.10941 1.89940 2.09446 2.28932 1.92142 2.25369 2.10808 1.89072 2.28646 2.10601 2.09615 2.09577 2.09127 2.08705 2.14460 2.05154 2.05106 2.14929 2.08284 2.07820 2.11169 2.09329 2.02417 2.14826 2.11076 2.14035 2.07429 2.06855 2.06890 2.07263 2.14165 2.08137 2.12610 2.07572 1.93941 1.81829 1.93941 1.91885 1.92637 1.91885 -0.00001 3.14158 -1.07614 -3.14158 1.07616 0.00012 -3.14147 -3.14149 0.00010 3.14159 -0.00001 0.00001 -3.14158 0.00000 3.14159 -2.09939 1.04220 2.09939 -1.04220 0.00000 -3.14159 2.09815 -1.04344 -2.09815 1.04345 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.000991 0.000178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.717258e-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 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 19 20 21 21 21 18 21 6 6 7 7 17 19 9 11 22 23 10 13 12 14 12 15 16 18 24 17 25 19 26 20 27 18 20 28 29 30 31 1.3819 1.473 1.2987 1.2865 1.2925 1.2938 1.4854 1.48 1.5226 1.5244 1.1073 1.1073 1.4292 1.3982 1.4693 1.4036 1.4322 1.3993 1.4143 1.4265 1.0931 1.4133 1.093 1.417 1.0933 1.408 1.0946 1.4403 1.4158 1.0929 1.106 1.0985 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 2 2 3 4 4 5 9 9 9 11 11 22 8 8 10 9 9 12 8 8 12 10 10 11 9 9 18 10 10 17 11 11 19 12 12 20 6 6 14 1 1 13 7 7 15 16 16 19 1 1 1 29 29 30 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 3 17 17 5 19 19 11 22 23 22 23 23 10 13 13 12 14 14 12 15 15 11 16 16 18 24 24 17 25 25 19 26 26 20 27 27 14 18 18 13 17 17 15 20 20 19 28 28 29 30 31 30 31 31 118.6482 123.2428 116.8774 119.8798 123.8587 118.1609 117.9804 102.78 111.8631 111.8631 111.9673 111.9674 106.5296 109.9726 129.1622 120.8652 108.8284 120.0022 131.1693 110.0887 129.1284 120.7829 108.3303 131.002 120.6677 120.0988 120.0706 119.8306 119.5736 122.88 117.5464 117.5168 123.1455 119.3377 119.0722 120.9884 119.9394 115.9726 123.0816 120.9458 122.6412 118.8444 118.5144 118.54 118.752 122.708 119.2524 121.8204 118.9272 111.1228 104.1819 111.1227 109.9388 110.3725 109.9388 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 21 21 18 18 18 2 2 3 3 4 4 5 5 11 11 22 22 23 23 9 9 22 22 23 23 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 6 6 14 14 7 7 15 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 18 18 21 21 21 17 17 17 17 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 13 17 29 30 31 14 18 14 18 15 20 15 20 10 13 10 13 10 13 12 15 12 15 12 15 12 14 12 14 18 24 18 24 11 16 11 16 17 25 17 25 10 16 10 16 19 26 19 26 20 27 20 27 1 17 1 17 6 18 6 18 7 20 7 20 19 28 19 28 1 13 1 13 16 28 16 -0.0004 179.999 -61.6597 -179.9994 61.661 0.004 -179.9957 -179.9932 0.0071 179.9993 -0.0006 0.0012 -179.9987 0.0 179.9999 -120.2863 59.7136 120.2864 -59.7137 0.0 -179.9999 120.2144 -59.7855 -120.2144 59.7856 0.0 179.9999 -179.9999 0.0 180.0 -0.0001 -0.0001 179.9998 0.0001 -179.9999 -179.9999 0.0001 0.0002 -179.9998 -179.9999 0.0002 0.0 179.9999 179.9999 -0.0001 180.0 0.0 0.0001 -179.9999 -179.9999 0.0001 0.0001 -179.9999 179.9995 0.0 -0.0005 -179.9999 180.0001 -0.0003 0.0 179.9997 -179.9998 0.0 0.0001 -180.0 0.0 -180.0 180.0 0.0 0.0003 -180.0002 -179.9993 0.0002 179.9998 -0.0002 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.959600 0.000000 2.378236 2.162518 0.000000 10.494391 9.624721 10.932447 0.000000 10.110456 10.085059 11.011383 2.162820 0.000000 2.739103 1.223484 1.217169 9.801059 9.996728 0.000000 9.690753 9.245725 10.352735 1.220456 1.220899 9.276381 0.000000 5.043791 6.346501 6.468444 6.135316 5.231301 5.751368 5.090838 0.000000 3.669335 4.933409 4.959772 6.990910 6.445178 4.261339 6.090399 1.509244 0.000000 4.141360 4.077930 4.710879 6.391310 6.300701 3.736673 5.687705 2.416737 1.439127 0.000000 6.014372 6.397229 7.001133 4.700119 4.101834 6.078763 3.737288 1.510100 2.365062 2.349437 0.000000 5.586741 5.188407 6.109198 4.927483 4.939472 5.060900 4.247289 2.416376 2.352619 1.463937 1.434919 0.000000 2.455182 4.765011 4.201933 8.368516 7.759445 3.817059 7.455841 2.601125 1.377902 2.456963 3.720422 3.664559 0.000000 3.639554 2.699215 3.569656 7.363373 7.528913 2.475222 6.803259 3.722861 2.448419 1.379815 3.705551 2.589641 2.859022 0.000000 7.385565 7.620979 8.353676 3.577638 2.725314 7.394391 2.486824 2.607431 3.722996 3.659680 1.379215 2.447663 5.053024 4.967240 0.000000 6.693758 5.505507 6.829836 4.135899 4.739289 5.676702 3.775380 3.732718 3.716879 2.594966 2.455648 1.388803 4.980685 3.281385 2.853920 0.000000 2.329404 2.294654 2.306028 8.707603 8.707630 1.464686 8.073985 4.289419 2.796674 2.407247 4.701025 3.826879 2.470459 1.414468 6.048521 4.674174 0.000000 1.352551 3.594652 2.785970 9.142627 8.802121 2.516792 8.350061 3.849559 2.396711 2.794322 4.700364 4.234785 1.417554 2.456349 6.077703 5.363651 1.421234 0.000000 8.243309 7.812963 8.875407 2.313310 2.313092 7.806005 1.478639 3.845204 4.688132 4.211222 2.388177 2.768701 6.064041 5.331302 1.413654 2.427613 6.595345 6.897181 0.000000 7.959972 6.896924 8.222191 2.733548 3.570890 7.076743 2.484097 4.289519 4.699567 3.818774 2.796172 2.400822 6.047325 4.661184 2.462341 1.403031 6.034853 6.612666 1.399770 0.000000 1.456135 5.413805 3.700904 11.230181 10.583973 4.191710 10.319505 5.362121 4.240520 5.084182 6.582543 6.444883 2.865529 4.871479 7.898829 7.679040 3.683743 2.418158 8.928585 8.845509 0.000000 5.360713 6.968832 6.947869 6.482231 5.377716 6.313225 5.388407 1.109353 2.181845 3.185013 2.182181 3.184098 2.972264 4.421653 2.979282 4.430595 4.867817 4.279353 4.278108 4.867794 5.500582 0.000000 5.360702 6.968836 6.947855 6.482256 5.377661 6.313224 5.388407 1.109354 2.181845 3.185010 2.182181 3.184095 2.972263 4.421651 2.979282 4.430591 4.867814 4.279349 4.278107 4.867792 5.500595 1.773295 0.000000 2.752962 5.731781 4.880431 8.960683 8.111908 4.697745 7.961254 2.888845 2.149852 3.447468 4.260757 4.500648 1.085787 3.944807 5.488623 5.866078 3.456718 2.183778 6.648847 6.817175 2.570954 3.006211 3.006211 0.000000 4.499683 2.366473 3.877775 7.268011 7.747077 2.667354 6.882348 4.587363 3.458820 2.171231 4.264760 2.930234 3.956500 1.097651 5.376424 3.140654 2.170798 3.444537 5.459354 4.536334 5.823528 5.304275 5.304272 5.042279 0.000000 7.941104 8.563586 9.132613 3.901595 2.411390 8.243235 2.690167 2.926370 4.293550 4.521251 2.172688 3.456535 5.519339 5.876729 1.093980 3.947500 6.845675 6.690231 2.177125 3.444561 8.279611 3.044445 3.044443 5.760153 6.379068 0.000000 6.739954 4.902402 6.492337 4.798280 5.699184 5.289856 4.649131 4.579267 4.256291 2.916226 3.451079 2.163768 5.371879 3.126508 3.943412 1.089495 4.532913 5.475438 3.415970 2.166558 7.874359 5.296202 5.296197 6.354371 2.628021 5.036936 0.000000 8.866257 7.406616 8.921906 2.418512 3.897877 7.738748 2.687032 5.385777 5.739092 4.749484 3.892616 3.400798 7.065357 5.419577 3.447266 2.173670 6.826397 7.532526 2.163749 1.096794 9.822979 5.947836 5.947835 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4.235650 2.407906 2.787073 6.119164 5.374141 1.416966 2.436248 6.643031 6.982101 0.000000 8.081566 6.843171 8.324370 2.772894 3.653000 7.086810 2.492151 4.336423 4.740986 3.853829 2.828941 2.432666 6.103968 4.707173 2.486035 1.408025 6.083306 6.700568 1.415804 0.000000 1.473011 5.682731 3.986156 11.345212 10.648002 4.390923 10.365628 5.358290 4.257063 5.130371 6.606151 6.487804 2.858965 4.938883 7.936818 7.753897 3.777455 2.455833 8.977652 8.920037 0.000000 5.399395 7.019970 7.104624 6.589704 5.436006 6.362152 5.427345 1.107333 2.190981 3.181906 2.193859 3.187759 3.008097 4.438826 3.012148 4.459473 4.896020 4.332271 4.311536 4.912780 5.480390 0.000000 5.399399 7.019993 7.104592 6.589710 5.436019 6.362152 5.427348 1.107333 2.190981 3.181906 2.193860 3.187760 3.008098 4.438827 3.012149 4.459473 4.896020 4.332271 4.311537 4.912781 5.480401 1.774852 0.000000 2.724136 5.825592 5.029525 9.083745 8.202872 4.750393 8.022187 2.916927 2.163663 3.449424 4.296023 4.519505 1.093126 3.941463 5.548272 5.907887 3.459099 2.186590 6.703667 6.875889 2.510753 3.035743 3.035745 0.000000 4.578593 2.269423 3.879507 7.365511 7.864880 2.595309 6.941087 4.615884 3.464051 2.197863 4.299919 2.970215 3.940600 1.093027 5.430489 3.194911 2.149667 3.454299 5.516353 4.595497 5.888304 5.326414 5.326417 5.033719 0.000000 8.041505 8.586493 9.301541 3.966663 2.412707 8.300516 2.682300 2.971146 4.342843 4.548770 2.196904 3.472454 5.598572 5.926207 1.093306 3.962204 6.907939 6.790299 2.172826 3.461822 8.318198 3.094234 3.094237 5.839580 6.435505 0.000000 6.861074 4.820412 6.556214 4.836221 5.782698 5.275306 4.662333 4.612054 4.281241 2.946776 3.470584 2.189122 5.403161 3.162758 3.964318 1.094575 4.566984 5.543528 3.430882 2.172325 7.961019 5.324904 5.324903 6.389145 2.682413 5.056702 0.000000 8.999686 7.351033 9.022167 2.415155 3.963228 7.754246 2.678156 5.429220 5.782382 4.793531 3.920930 3.438435 7.123533 5.478297 3.458646 2.190831 6.884921 7.626284 2.166994 1.092913 9.908445 5.988169 5.988169 7.932015 5.182609 4.335555 2.530637 0.000000 2.137115 6.158516 4.614987 11.183670 10.374978 4.901764 10.162851 5.125444 4.182609 5.180686 6.436235 6.452528 2.853014 5.163317 7.716594 7.758689 4.141279 2.787269 8.815529 8.855185 1.106023 5.027186 5.338170 2.319001 6.153791 8.024331 8.049545 9.867679 0.000000 2.041870 6.067532 4.080475 12.400653 11.741889 4.774798 11.440957 6.454650 5.319305 6.102875 7.682850 7.498792 3.925402 5.752693 9.023639 8.723002 4.471465 3.312130 10.040749 9.930028 1.098463 6.565405 6.565418 3.605029 6.620449 9.416246 8.854761 10.895847 1.805139 0.000000 2.137114 6.158556 4.614937 11.183702 10.375010 4.901775 10.162880 5.125463 4.182628 5.180708 6.436258 6.452552 2.853026 5.163338 7.716619 7.758716 4.141293 2.787277 8.815555 8.855212 1.106023 5.338175 5.027215 2.319005 6.153814 8.024354 8.049571 9.867707 1.816116 1.805139 0.000000 0.8007651 0.1326326 0.1139527 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8946 LenP2D= 29261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.14357012307 -1023.32664621915 -0.183076096080 -1023.60583087988 -0.279184660733 -1023.62295443150 -0.017123551622 -1023.64168277634 -0.018728344838 -1023.65384514057 -0.012162364224 -1023.65733900614 -0.003493865572 -1023.65757643785 -0.000237431717 -1023.65757206541 0.000004372447 -1023.65758798544 -0.000015920031 -1023.65761360897 -0.000025623532 -1023.65761366454 -0.000000055565 -1023.65761373656 -0.000000072023 -1023.65761379706 -0.000000060500 -1023.65761390208 -0.000000105023 -1023.65761390363 -0.000000001551 -1023.65761390376 -0.000000000128 -1023.65761390378 -0.000000000021 -1023.65761390378 -0.000000000002 -1023.65761390 19 1.020629244913e+03 -5.500057300676e+03 1.901986891786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11654359e+00 2.34610946e+00 2.98763276e-04 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010597730 0.015378657 0.000003522 0.026914844 -0.095843612 -0.000005480 -0.094898756 0.022339403 -0.000002290 0.048727868 -0.083776416 0.000003681 0.037596893 0.089666448 0.000001499 0.051252628 0.045837796 0.000002598 -0.071171033 -0.005721053 -0.000008138 0.001598334 0.008021345 0.000000652 0.011715512 -0.009117591 -0.000000558 0.011916217 0.019026490 0.000002204 -0.010839958 -0.005480282 -0.000000993 -0.008457365 0.015356795 0.000001645 -0.008929494 0.000095026 -0.000000075 -0.014942630 -0.016896109 -0.000001795 0.013577413 0.004757092 0.000000417 0.004910563 -0.010449426 -0.000001368 0.026237878 0.003301913 0.000002208 0.001066637 -0.006748384 -0.000001907 -0.007785076 0.005337008 0.000003456 0.005208307 -0.014740625 -0.000000503 -0.014109942 -0.007139945 -0.000002325 -0.000279076 -0.000546623 -0.000727536 -0.000279168 -0.000546976 0.000727755 -0.001504455 0.004747020 0.000000148 -0.002511799 0.002389035 0.000000301 0.000988456 -0.000857453 -0.000000061 -0.000841159 -0.003306017 -0.000000461 0.000294107 0.002929544 0.000000418 0.002130569 0.006814067 0.005069733 0.000881810 0.008356277 0.000000487 0.002129607 0.006816597 -0.005067233 0.095843612 0.023697390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.69075656103 -1023.69114706184 -0.000390500810 -1023.69111795969 0.000029102152 -1023.69115440371 -0.000036444022 -1023.69115400382 0.000000399889 -1023.69116142581 -0.000007421989 -1023.69115993369 0.000001492124 -1023.69116158701 -0.000001653323 -1023.69116180689 -0.000000219886 -1023.69116188237 -0.000000075476 -1023.69116190112 -0.000000018747 -1023.69116190136 -0.000000000245 -1023.69116190189 -0.000000000530 -1023.69116190187 0.000000000020 -1023.69116190187 0.000000000006 -1023.69116190 15 1.019171963611e+03 -5.449901422709e+03 1.877874358821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833982 -18.801603 -18.801463 -18.798424 -18.795118 -14.212733 -14.212323 -10.021801 -9.990046 -9.982859 -9.980986 -9.962908 -9.955147 -9.953717 -9.951260 -9.950871 -9.949900 -9.948367 -9.947010 -9.946333 -9.943936 -1.110301 -1.107978 -1.014511 -0.954809 -0.950279 -0.854152 -0.822504 -0.790013 -0.749816 -0.732588 -0.722437 -0.689649 -0.684572 -0.649964 -0.622018 -0.598545 -0.571592 -0.552456 -0.537540 -0.508147 -0.504446 -0.489309 -0.481166 -0.470769 -0.470288 -0.457739 -0.450446 -0.446454 -0.440189 -0.438384 -0.437007 -0.427904 -0.421557 -0.407418 -0.399181 -0.388597 -0.374444 -0.373672 -0.360343 -0.345371 -0.335240 -0.325721 -0.317261 -0.276494 -0.273392 -0.270442 -0.263637 -0.259270 -0.259064 -0.253561 -0.240063 -0.230842 -0.225631 -0.143244 -0.137351 -0.085809 -0.075754 -0.060413 -0.025001 0.002460 0.041374 0.047582 0.052022 0.060971 0.070025 0.078738 0.092314 0.099787 0.100808 0.104397 0.122633 0.134357 0.140403 0.140625 0.144809 0.150392 0.164139 0.168673 0.170591 0.177509 0.183399 0.183795 0.195848 0.202496 0.216326 0.221018 0.229312 0.235242 0.241266 0.255735 0.256701 0.261238 0.266051 0.274782 0.280451 0.285297 0.297016 0.304391 0.307008 0.309403 0.312223 0.319782 0.331030 0.341906 0.348957 0.359626 0.365809 0.368355 0.371067 0.372057 0.377262 0.384991 0.399278 0.402331 0.414499 0.422007 0.425558 0.432038 0.439298 0.454241 0.478355 0.488699 0.490577 0.497271 0.503496 0.518289 0.528913 0.539348 0.555653 0.558255 0.559371 0.564499 0.584223 0.584885 0.591614 0.606695 0.639950 0.640627 0.670567 0.671583 0.677417 0.686788 0.698978 0.713785 0.735099 0.739665 0.739910 0.752955 0.772247 0.783638 0.808628 0.826882 0.831322 0.845868 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-0.174229 -0.208365 -0.211953 0.016092 0.016060 -0.692435 0.308120 0.284919 0.326035 0.171880 -0.573218 -0.556569 -0.583719 -0.349389 0.288510 0.204985 0.414122 -0.389237 -0.536343 0.260594 0.260594 0.268079 0.304918 0.299453 0.257616 0.290018 0.229458 0.266063 0.229458 0.00000 -1.19383179e+00 2.51547879e+00 2.37946896e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0344 6.3937 0.0006 7.0772 -176.8467 -108.6882 -119.5155 -27.3126 -0.0050 0.0009 -41.8299 26.3286 15.5013 -27.3126 -0.0050 0.0009 -224.4022 49.0339 0.0007 -7.9157 118.9192 0.0108 0.3803 -2.5000 0.0047 0.0007 -11483.8561 -1632.3535 -131.1207 -505.0373 -0.2398 -166.2517 -0.0753 -0.0792 -0.0762 -1774.9264 -1475.4805 -298.3100 -0.0430 -0.0553 40.6799 0 -1023.6911619 5.115E-9 2.943E-5 -31.0995103,19.574659,11.5248513,-20.3062825,-0.0036826,0.0006338 C01 [X(C14H10N2O5)] -1.1938318 2.5154788 0.0002379 @ 0.000045796 -0.000008025 0.000000241 -0.000028691 -0.000113205 0.000001962 -0.000012665 -0.000054442 0.000001684 -0.000009501 0.000014455 -0.000001491 0.000003455 0.000006325 -0.000001537 0.000070824 0.000165484 -0.000005426 0.000012610 -0.000006959 0.000004261 0.000000285 -0.000014827 0.000000045 -0.000002075 0.000037257 0.000000042 -0.000024565 -0.000045277 -0.000000218 0.000025397 0.000004339 0.000000068 -0.000019951 -0.000018852 -0.000000087 0.000009926 -0.000038830 -0.000000151 0.000005274 0.000089670 0.000000153 -0.000000583 -0.000036902 -0.000000181 0.000000448 0.000011252 0.000000058 -0.000031154 -0.000050755 0.000001539 -0.000000795 0.000027188 0.000000190 -0.000052564 0.000000574 -0.000000971 0.000010068 0.000041415 -0.000000204 0.000010545 0.000024922 -0.000000101 0.000000971 0.000001200 -0.000001165 0.000000964 0.000001182 0.000001146 -0.000032184 0.000003528 -0.000000015 0.000007470 -0.000017501 0.000000093 0.000002057 0.000009889 0.000000005 0.000011663 0.000003352 0.000000013 -0.000004517 -0.000010195 0.000000029 0.000003574 -0.000008672 -0.000005850 -0.000005675 -0.000008895 -0.000000017 0.000003591 -0.000008695 0.000005884 276.1601999999998 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000276254 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15402.inp" -scrdir="/scratch/" chk=000276254-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 000276254 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000033 0.001485 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.732704e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.1639267441 230 544 230 74 74 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.210167 0.000000 2.614387 2.274539 0.000000 10.661066 9.603335 11.083373 0.000000 10.246339 10.125035 11.200590 2.282002 0.000000 2.917946 1.298689 1.286516 9.854846 10.082676 0.000000 9.795854 9.210167 10.475892 1.292470 1.293755 9.298618 0.000000 5.097409 6.394257 6.623767 6.239754 5.293928 5.799927 5.127505 0.000000 3.726481 4.982610 5.101280 7.088247 6.520838 4.299451 6.127463 1.522647 0.000000 4.227819 4.097204 4.828262 6.471999 6.374515 3.759327 5.713473 2.418187 1.429183 0.000000 6.092847 6.402989 7.135523 4.787728 4.163806 6.108101 3.759484 1.524436 2.381026 2.352410 0.000000 5.676712 5.171568 6.217969 5.003017 5.011522 5.073151 4.267054 2.423822 2.357334 1.469350 1.432200 0.000000 2.463932 4.836711 4.334503 8.486416 7.858029 3.851924 7.515873 2.638605 1.398169 2.459210 3.759246 3.685192 0.000000 3.728137 2.693799 3.637296 7.452875 7.627409 2.458186 6.847260 3.746064 2.453333 1.403612 3.731561 2.616183 2.848365 0.000000 7.482885 7.626237 8.501828 3.652517 2.765886 7.435993 2.490411 2.640891 3.760096 3.682213 1.399317 2.461835 5.114871 5.011197 0.000000 6.810961 5.452858 6.922842 4.180553 4.814582 5.680322 3.782758 3.765619 3.745318 2.624093 2.473373 1.414259 5.021058 3.321221 2.869743 0.000000 2.429911 2.374272 2.401152 8.802881 8.808629 1.485390 8.123033 4.322796 2.815802 2.434293 4.735350 3.855990 2.463949 1.413333 6.101079 4.714917 0.000000 1.381873 3.710298 2.913907 9.283927 8.931993 2.572238 8.437479 3.909918 2.447493 2.846758 4.768551 4.295271 1.426500 2.483055 6.166261 5.440370 1.440310 0.000000 8.348461 7.784169 8.998568 2.380438 2.379278 7.828941 1.480016 3.878912 4.722072 4.235650 2.407905 2.787073 6.119164 5.374141 1.416967 2.436248 6.643032 6.982102 0.000000 8.081566 6.843172 8.324370 2.772893 3.653000 7.086810 2.492150 4.336423 4.740986 3.853829 2.828940 2.432666 6.103968 4.707173 2.486035 1.408026 6.083306 6.700568 1.415804 0.000000 1.473011 5.682731 3.986155 11.345211 10.648002 4.390923 10.365628 5.358290 4.257063 5.130371 6.606151 6.487804 2.858965 4.938882 7.936818 7.753897 3.777455 2.455833 8.977653 8.920037 0.000000 5.399395 7.019971 7.104624 6.589703 5.436007 6.362152 5.427345 1.107332 2.190981 3.181906 2.193860 3.187760 3.008097 4.438826 3.012147 4.459472 4.896021 4.332271 4.311536 4.912780 5.480390 0.000000 5.399398 7.019993 7.104591 6.589710 5.436020 6.362152 5.427348 1.107333 2.190981 3.181906 2.193860 3.187760 3.008097 4.438827 3.012149 4.459473 4.896020 4.332271 4.311537 4.912781 5.480401 1.774852 0.000000 2.724136 5.825593 5.029524 9.083744 8.202872 4.750393 8.022186 2.916927 2.163662 3.449423 4.296023 4.519505 1.093125 3.941462 5.548271 5.907886 3.459099 2.186590 6.703667 6.875888 2.510754 3.035742 3.035744 0.000000 4.578593 2.269424 3.879508 7.365511 7.864880 2.595308 6.941087 4.615884 3.464051 2.197862 4.299919 2.970215 3.940600 1.093028 5.430489 3.194912 2.149667 3.454299 5.516353 4.595498 5.888304 5.326415 5.326417 5.033718 0.000000 8.041505 8.586494 9.301541 3.966663 2.412708 8.300516 2.682300 2.971146 4.342843 4.548770 2.196904 3.472454 5.598572 5.926208 1.093306 3.962204 6.907939 6.790300 2.172826 3.461821 8.318198 3.094234 3.094237 5.839580 6.435505 0.000000 6.861073 4.820412 6.556214 4.836221 5.782698 5.275306 4.662332 4.612054 4.281241 2.946775 3.470584 2.189122 5.403161 3.162758 3.964318 1.094575 4.566984 5.543528 3.430882 2.172326 7.961019 5.324903 5.324903 6.389144 2.682413 5.056703 0.000000 8.999686 7.351033 9.022166 2.415154 3.963228 7.754245 2.678156 5.429219 5.782382 4.793531 3.920929 3.438435 7.123532 5.478297 3.458646 2.190830 6.884921 7.626284 2.166993 1.092913 9.908445 5.988169 5.988169 7.932014 5.182609 4.335555 2.530637 0.000000 2.137116 6.158516 4.614986 11.183670 10.374979 4.901765 10.162852 5.125444 4.182609 5.180687 6.436236 6.452528 2.853015 5.163317 7.716594 7.758689 4.141280 2.787270 8.815529 8.855185 1.106023 5.027186 5.338170 2.319002 6.153791 8.024331 8.049545 9.867679 0.000000 2.041869 6.067532 4.080474 12.400653 11.741889 4.774798 11.440957 6.454650 5.319304 6.102875 7.682850 7.498792 3.925402 5.752692 9.023638 8.723002 4.471465 3.312129 10.040749 9.930028 1.098463 6.565404 6.565418 3.605029 6.620449 9.416246 8.854761 10.895847 1.805139 0.000000 2.137114 6.158557 4.614936 11.183702 10.375010 4.901776 10.162880 5.125463 4.182627 5.180709 6.436259 6.452553 2.853026 5.163338 7.716619 7.758716 4.141293 2.787277 8.815556 8.855212 1.106024 5.338175 5.027215 2.319006 6.153814 8.024354 8.049571 9.867707 1.816117 1.805139 0.000000 C14H10N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,20,16,8,15,13,14,11,9,19,12,10,17,18,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s10s11;s9;s10;s11;s12;s6s14;s1s13s17;s7s15;s16s19;s1;s8;s8;s13;s14;s15;s16;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8007651 0.1326326 0.1139527 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= 10731 NPrTT= 56416 LenC2= 8946 LenP2D= 29261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.13903266695 -1023.32306565412 -0.184032987176 -1023.61865989216 -0.295594238031 -1022.97316764828 0.645492243878 -1023.62364204680 -0.650474398527 -1023.51813701252 0.105505034287 -1023.69066901774 -0.172532005220 -1023.69097901587 -0.000309998131 -1023.69103643761 -0.000057421742 -1023.69113258867 -0.000096151059 -1023.69115002487 -0.000017436199 -1023.69116682464 -0.000016799770 -1023.69116658816 0.000000236481 -1023.69116681378 -0.000000225621 -1023.69116671144 0.000000102343 -1023.69116713849 -0.000000427053 -1023.69116714853 -0.000000010044 -1023.69116714897 -0.000000000436 -1023.69116714921 -0.000000000238 -1023.69116714925 -0.000000000041 -1023.69116714924 0.000000000010 -1023.69116715 21 1.019171923369e+03 -5.449901364873e+03 1.877874347611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035395. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 1.61D+03 3.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 7.89D+02 8.73D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.93D+00 1.27D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 2.16D-03 5.04D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 5.73D-07 6.29D-05. 24 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 8.07D-11 8.62D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 2.07D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.565 -7.184 209.815 -0.007 -0.013 76.525 805.576 -28.224 550.276 -0.018 -0.039 119.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2351.400S 2018-03-19T10:51:03.000+01:00 -18.83398 -18.80160 -18.80146 -18.79843 -18.79512 -14.21273 -14.21232 -10.02180 -9.99004 -9.98286 -9.98099 -9.96291 -9.95515 -9.95372 -9.95126 -9.95087 -9.94990 -9.94837 -9.94701 -9.94633 -9.94394 -1.11030 -1.10798 -1.01451 -0.95481 -0.95028 -0.85415 -0.82251 -0.79001 -0.74982 -0.73259 -0.72244 -0.68965 -0.68457 -0.64996 -0.62202 -0.59855 -0.57159 -0.55246 -0.53754 -0.50815 -0.50445 -0.48931 -0.48117 -0.47077 -0.47029 -0.45774 -0.45045 -0.44645 -0.44019 -0.43838 -0.43701 -0.42790 -0.42156 -0.40742 -0.39918 -0.38860 -0.37444 -0.37367 -0.36034 -0.34537 -0.33524 -0.32572 -0.31726 -0.27649 -0.27339 -0.27044 -0.26364 -0.25927 -0.25906 -0.25356 -0.24006 -0.23084 -0.22563 -0.14324 -0.13735 -0.08581 -0.07575 -0.06041 -0.02500 0.00246 0.04137 0.04758 0.05202 0.06097 0.07002 0.07874 0.09231 0.09979 0.10081 0.10440 0.12263 0.13436 0.14040 0.14062 0.14481 0.15039 0.16414 0.16867 0.17059 0.17751 0.18340 0.18379 0.19585 0.20249 0.21633 0.22102 0.22931 0.23525 0.24126 0.25571 0.25670 0.26124 0.26605 0.27478 0.28045 0.28530 0.29702 0.30439 0.30701 0.30941 0.31223 0.31978 0.33103 0.34190 0.34896 0.35963 0.36581 0.36835 0.37107 0.37206 0.37727 0.38499 0.39927 0.40233 0.41450 0.42201 0.42555 0.43204 0.43929 0.45424 0.47836 0.48870 0.49058 0.49727 0.50350 0.51829 0.52892 0.53934 0.55565 0.55826 0.55937 0.56450 0.58423 0.58489 0.59162 0.60670 0.63995 0.64063 0.67056 0.67158 0.67742 0.68679 0.69898 0.71379 0.73510 0.73967 0.73991 0.75295 0.77225 0.78364 0.80862 0.82688 0.83133 0.84586 0.86874 0.87882 0.90128 0.91533 0.93300 0.94062 0.96805 0.99756 1.01640 1.02328 1.04408 1.05235 1.05464 1.06918 1.07053 1.09376 1.11274 1.15140 1.17326 1.18820 1.21047 1.22504 1.27443 1.33296 1.36332 1.37380 1.37882 1.42578 1.43914 1.54601 1.59020 1.74180 1.75695 1.78466 22.21558 22.41044 22.48544 22.49424 22.55027 22.57999 22.58632 22.61880 22.63915 22.68646 22.70650 22.72315 22.75725 22.79040 31.34287 31.34628 41.44719 41.45626 41.52204 41.55564 41.56712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.200586 -0.220941 -0.174227 -0.208370 -0.211958 0.016079 0.016067 -0.692429 0.308079 0.284913 0.326026 0.171824 -0.573236 -0.556565 -0.583729 -0.349368 0.288575 0.205018 0.414136 -0.389236 -0.536338 0.260593 0.260593 0.268078 0.304931 0.299458 0.257619 0.290016 0.229456 0.266062 0.229457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.200586 -0.220941 -0.174227 -0.208370 -0.211958 0.016079 0.016067 -0.171243 0.308079 0.284913 0.326026 0.171824 -0.305158 -0.251634 -0.284271 -0.091749 0.288575 0.205018 0.414136 -0.099220 0.188637 0.00000 1.23922470e+00 -2.49344586e+00 2.39082783e-04 3.90565303e+02 -7.18395722e+00 2.09815119e+02 -6.52454223e-03 -1.30377359e-02 7.65252076e+01 -29.6409 -2.1306 -0.0008 -0.0001 0.0006 4.4403 8.2138 40.3423 48.9553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.6386 40.3299 48.9539 72.8404 95.0048 107.0910 144.6438 182.8418 183.0264 201.4978 216.6008 240.2922 265.2633 279.3302 307.6369 355.4533 381.2194 381.7572 432.3540 443.9007 448.0521 460.1152 512.6053 529.5565 574.2826 606.2949 610.3150 639.1495 670.8163 671.3266 701.9137 713.5640 738.6589 739.4842 764.9310 768.9922 790.1280 852.5293 856.7160 894.5972 913.0791 921.4076 949.9851 974.0109 992.6072 994.3306 1043.0668 1072.8291 1106.8167 1121.9070 1138.8668 1143.8437 1152.3386 1180.5034 1185.8130 1200.4668 1212.0154 1228.8741 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