Gaussian 09 GINC-KIMIK2075 CBGUSER 000101512 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.17399999999986 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14135.inp" -scrdir="/scratch/" chk=000101512.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101512 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 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 17 18 19 20 11 17 21 12 18 22 13 17 14 18 6 15 16 13 19 14 20 15 19 16 20 13 15 14 16 23 24 25 26 1.3659 1.3699 1.0114 1.3658 1.3699 1.0114 1.3715 1.3159 1.3716 1.3159 1.2572 1.3877 1.4054 1.3549 1.3505 1.3547 1.3505 1.3519 1.3543 1.3429 1.3544 1.3884 1.381 1.3883 1.372 1.0807 1.0807 1.0847 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 12 12 18 13 14 6 5 13 14 15 16 1 1 13 2 2 14 3 3 7 4 4 8 5 5 9 6 6 10 1 1 3 2 2 4 7 7 9 8 8 10 1 1 1 2 2 2 3 4 5 6 7 8 9 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 17 21 21 18 22 22 17 18 15 16 19 20 19 20 13 15 15 14 16 16 7 11 11 8 12 12 9 11 11 10 12 12 3 23 23 4 24 24 9 25 25 10 26 26 107.3907 126.4637 126.1456 107.3915 126.4662 126.1423 104.641 104.6443 110.4616 110.4431 112.3962 112.3883 117.4502 116.7992 104.6693 134.5195 120.8112 104.6765 135.1505 120.173 126.1688 111.1316 122.6996 126.1637 111.1219 122.7144 121.0705 121.1113 117.8182 120.4216 120.4835 119.0949 112.1674 121.8553 125.9774 112.1659 121.8538 125.9803 128.8246 115.6553 115.5201 128.8302 115.658 115.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 21 21 11 11 21 21 18 18 22 22 12 12 22 22 17 17 13 13 18 18 14 14 15 6 6 5 5 19 19 13 13 20 20 14 14 19 19 15 15 20 20 16 16 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 17 17 14 14 18 18 6 15 15 16 16 13 13 19 19 14 14 20 20 15 15 19 19 16 16 20 20 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 13 15 3 23 3 23 14 16 14 16 4 24 4 24 7 11 1 23 8 12 2 24 16 9 11 10 12 3 11 9 25 4 12 10 26 5 11 7 25 6 12 8 26 3 7 3 7 5 9 5 9 4 8 4 8 6 10 6 10 0.0096 -179.9975 179.9988 -0.0084 -0.0046 179.9925 -179.9938 0.0033 -0.0049 -179.9912 179.9946 0.0084 0.0062 179.9964 -179.9933 -0.0031 179.9847 0.009 -0.0027 -179.9996 179.9888 0.0013 -0.0045 -179.9943 179.9871 -29.9856 149.9965 30.0047 -149.999 -179.9853 -0.0123 -0.0009 -179.9965 -179.9925 -0.0063 -0.003 -179.9853 179.979 -0.0037 0.009 -179.9954 179.9787 -0.0176 0.0153 179.9977 -0.0117 -179.9885 179.9942 0.0175 0.0169 179.9996 -179.9912 -0.0084 0.0024 -179.9856 179.9911 0.0031 -0.0021 179.9943 -179.9866 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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= 8778 NPrTT= 46798 LenC2= 7447 LenP2D= 24791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.53D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.01685 0.01895 0.02115 0.02182 0.02215 0.02222 0.02245 0.02248 0.02264 0.02281 0.02303 0.02310 0.02321 0.02326 0.02349 0.02405 0.02415 0.02451 0.02620 0.03042 0.04420 0.05678 0.15522 0.15999 0.16000 0.16000 0.16019 0.16109 0.19730 0.22696 0.22769 0.23183 0.23823 0.24738 0.24848 0.24993 0.24998 0.25002 0.25006 0.25073 0.26755 0.31943 0.35433 0.35513 0.35910 0.35924 0.40434 0.40677 0.43990 0.45735 0.45742 0.45849 0.45929 0.47271 0.48343 0.49464 0.49863 0.49888 0.51062 0.51500 0.51715 0.52384 0.52656 0.53433 0.54335 0.54422 0.54980 0.57515 0.60436 0.60447 0.84959 RFO step: Lambda=-1.04565321D-06. 1 2 3 0.00124838 0.00000909 0.00000000 0.00000238 0.00000120 0.00000120 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 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 D60 D61 2.61616 2.65552 1.92898 2.61616 2.65555 1.92899 2.66554 2.53649 2.66572 2.53644 2.46264 2.69893 2.69858 2.57051 2.59348 2.57036 2.59403 2.58376 2.58790 2.58417 2.58752 2.72953 2.66930 2.72964 2.66902 2.05637 2.05637 2.06670 2.06671 1.85857 2.18614 2.23847 1.85855 2.18591 2.23872 1.82028 1.82029 2.01441 2.01455 1.99126 1.99107 2.05484 2.05483 1.84442 2.35858 2.08018 1.84447 2.35845 2.08027 2.23481 1.91867 2.12970 2.23481 1.91858 2.12980 2.19772 2.01093 2.07453 2.19751 2.01121 2.07447 1.98284 2.12834 2.17201 1.98288 2.12833 2.17197 2.23586 2.02217 2.02515 2.23593 2.02177 2.02548 -0.00128 -3.14141 -3.13829 0.00476 0.00133 3.14146 3.13816 -0.00489 0.00126 3.14135 3.13976 -0.00334 -0.00116 -3.14150 -3.13953 0.00331 -3.14137 -0.00011 -0.00075 -3.14083 -3.14108 0.00034 0.00049 3.14080 -3.14119 -0.01129 3.13286 0.00314 -3.13899 3.14084 -0.00039 0.00105 3.14153 -3.14155 0.00022 -0.00037 -3.14130 -3.13942 -0.00047 -0.00063 -3.14111 3.14112 0.00008 0.00022 3.14115 0.00089 -3.14100 3.14131 -0.00059 -0.00295 3.14101 3.14025 0.00103 -0.00103 3.14041 -3.14141 0.00003 0.00197 -3.14012 -3.14129 -0.00019 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00010 0.00014 0.00006 0.00014 0.00009 0.00006 0.00014 -0.00007 -0.00007 -0.00005 -0.00020 0.00019 0.00023 0.00010 0.00030 0.00019 -0.00009 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00002 -0.00002 -0.00006 -0.00006 0.00007 0.00007 0.00003 0.00006 -0.00016 -0.00015 -0.00004 0.00008 -0.00004 -0.00005 0.00010 -0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00010 0.00000 0.00010 -0.00006 -0.00003 0.00009 0.00004 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00006 0.00000 -0.00006 0.00005 0.00003 -0.00009 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00007 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00015 0.00000 0.00000 0.00016 -0.00001 0.00000 -0.00015 0.00006 -0.00014 0.00005 -0.00019 -0.00021 0.00000 0.00016 0.00003 0.00016 0.00001 0.00008 -0.00003 0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00009 -0.00007 0.00005 0.00006 0.00009 -0.00002 -0.00007 -0.00007 0.00003 0.00002 -0.00002 -0.00009 0.00011 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00015 0.00024 -0.00010 -0.00021 0.00024 -0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00005 -0.00009 0.00002 0.00004 -0.00008 0.00003 0.00039 0.00002 -0.00023 -0.00059 -0.00031 -0.00012 0.00032 0.00052 -0.00041 -0.00003 0.00019 0.00057 0.00032 0.00012 -0.00032 -0.00051 -0.00021 0.00017 0.00009 -0.00012 0.00019 -0.00021 -0.00006 0.00014 -0.00020 0.00159 0.00161 -0.00131 -0.00145 0.00044 0.00002 -0.00045 0.00034 -0.00039 0.00004 0.00033 -0.00029 -0.00013 -0.00015 0.00053 -0.00026 0.00001 0.00016 -0.00044 0.00018 -0.00035 0.00000 -0.00006 0.00029 0.00016 0.00019 -0.00025 -0.00022 0.00040 0.00003 0.00009 -0.00027 -0.00012 -0.00025 0.00030 0.00016 0.00000 -0.00004 0.00002 0.00000 -0.00006 0.00001 0.00016 0.00022 0.00009 0.00023 0.00006 0.00005 0.00023 -0.00011 -0.00004 -0.00006 -0.00029 0.00044 0.00038 0.00026 0.00051 0.00040 -0.00019 0.00037 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00009 -0.00022 0.00014 0.00010 -0.00008 -0.00002 -0.00024 -0.00025 0.00013 0.00004 0.00012 0.00020 -0.00051 -0.00046 -0.00016 0.00030 -0.00014 -0.00019 0.00038 -0.00019 -0.00009 0.00013 -0.00004 -0.00010 0.00018 -0.00007 -0.00019 -0.00020 0.00039 -0.00003 -0.00036 0.00039 0.00017 0.00029 -0.00046 0.00016 0.00029 -0.00044 0.00019 0.00011 -0.00029 0.00013 0.00030 -0.00043 0.00059 -0.00002 -0.00129 -0.00190 -0.00097 0.00015 0.00098 0.00210 -0.00065 0.00002 0.00092 0.00160 0.00088 -0.00010 -0.00075 -0.00174 -0.00017 -0.00048 0.00089 -0.00026 -0.00012 0.00025 -0.00069 0.00032 -0.00141 0.00544 0.00349 -0.00303 -0.00226 0.00000 0.00034 -0.00037 -0.00013 0.00033 -0.00008 -0.00021 0.00038 -0.00142 0.00060 -0.00011 -0.00034 0.00034 -0.00046 0.00049 -0.00010 -0.00008 -0.00037 0.00041 0.00012 0.00186 0.00006 0.00119 -0.00061 0.00027 0.00061 -0.00028 0.00006 -0.00125 -0.00053 -0.00050 0.00021 0.00015 -0.00005 0.00002 0.00016 -0.00007 0.00001 0.00002 0.00028 -0.00005 0.00028 -0.00012 -0.00016 0.00023 0.00005 -0.00001 0.00010 -0.00028 0.00053 0.00035 0.00028 0.00051 0.00034 -0.00021 0.00034 -0.00009 0.00000 0.00001 0.00005 0.00004 0.00006 -0.00014 0.00009 0.00008 0.00001 -0.00009 -0.00019 -0.00019 0.00021 0.00002 0.00004 0.00013 -0.00048 -0.00043 -0.00018 0.00021 -0.00003 -0.00022 0.00035 -0.00013 -0.00011 0.00017 -0.00006 -0.00013 0.00021 -0.00008 -0.00034 0.00005 0.00029 -0.00024 -0.00011 0.00035 0.00013 0.00030 -0.00043 0.00012 0.00028 -0.00040 0.00024 0.00002 -0.00026 0.00017 0.00023 -0.00040 0.00098 0.00000 -0.00152 -0.00249 -0.00129 0.00003 0.00131 0.00263 -0.00107 -0.00001 0.00111 0.00217 0.00120 0.00002 -0.00107 -0.00225 -0.00039 -0.00032 0.00098 -0.00038 0.00006 0.00004 -0.00076 0.00046 -0.00161 0.00703 0.00510 -0.00434 -0.00371 0.00044 0.00036 -0.00082 0.00021 -0.00006 -0.00003 0.00012 0.00009 -0.00154 0.00045 0.00042 -0.00061 0.00035 -0.00030 0.00005 0.00008 -0.00043 -0.00037 0.00035 0.00042 0.00202 0.00024 0.00095 -0.00083 0.00067 0.00064 -0.00019 -0.00021 -0.00137 -0.00078 -0.00021 0.00038 2.61631 2.65547 1.92900 2.61632 2.65548 1.92900 2.66556 2.53677 2.66567 2.53672 2.46251 2.69877 2.69881 2.57055 2.59347 2.57046 2.59376 2.58429 2.58824 2.58445 2.58802 2.72988 2.66910 2.72998 2.66893 2.05637 2.05638 2.06675 2.06675 1.85863 2.18600 2.23855 1.85863 2.18592 2.23863 1.82009 1.82010 2.01463 2.01457 1.99130 1.99120 2.05436 2.05439 1.84424 2.35879 2.08015 1.84425 2.35880 2.08014 2.23471 1.91884 2.12964 2.23468 1.91879 2.12972 2.19738 2.01098 2.07483 2.19727 2.01110 2.07482 1.98297 2.12863 2.17158 1.98300 2.12861 2.17157 2.23610 2.02220 2.02489 2.23610 2.02200 2.02508 -0.00030 -3.14141 -3.13981 0.00227 0.00005 3.14150 3.13947 -0.00227 0.00019 3.14133 3.14088 -0.00117 0.00005 -3.14148 -3.14060 0.00106 3.14143 -0.00042 0.00024 -3.14121 -3.14102 0.00038 -0.00027 3.14125 3.14038 -0.00426 3.13796 -0.00120 3.14049 3.14128 -0.00003 0.00023 -3.14145 3.14157 0.00019 -0.00025 -3.14121 -3.14096 -0.00002 -0.00021 3.14147 3.14147 -0.00022 0.00027 3.14123 0.00046 -3.14137 -3.14152 -0.00017 -0.00093 3.14125 3.14120 0.00019 -0.00037 3.14105 -3.14159 -0.00018 0.00060 -3.14090 -3.14150 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000067 0.008270 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270863e-06 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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 17 18 19 20 11 17 21 12 18 22 13 17 14 18 6 15 16 13 19 14 20 15 19 16 20 13 15 14 16 23 24 25 26 1.3844 1.4052 1.0208 1.3844 1.4053 1.0208 1.4105 1.3423 1.4106 1.3422 1.3032 1.4282 1.428 1.3603 1.3724 1.3602 1.3727 1.3673 1.3695 1.3675 1.3693 1.4444 1.4125 1.4445 1.4124 1.0882 1.0882 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 11 11 17 12 12 18 13 14 6 5 13 14 15 16 1 1 13 2 2 14 3 3 7 4 4 8 5 5 9 6 6 10 1 1 3 2 2 4 7 7 9 8 8 10 1 1 1 2 2 2 3 4 5 6 7 8 9 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 17 21 21 18 22 22 17 18 15 16 19 20 19 20 13 15 15 14 16 16 7 11 11 8 12 12 9 11 11 10 12 12 3 23 23 4 24 24 9 25 25 10 26 26 106.4882 125.2564 128.2547 106.4872 125.2436 128.269 104.2942 104.2951 115.4175 115.4252 114.0908 114.0801 117.7334 117.7329 105.6774 135.1368 119.1858 105.6802 135.1293 119.1904 128.0453 109.9319 122.0228 128.0449 109.9266 122.0285 125.92 115.2178 118.862 125.9078 115.2337 118.8585 113.6083 121.9447 124.447 113.6109 121.9443 124.4448 128.1052 115.8621 116.0327 128.1095 115.839 116.0514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 21 21 11 11 21 21 18 18 22 22 12 12 22 22 17 17 13 13 18 18 14 14 15 6 6 5 5 19 19 13 13 20 20 14 14 19 19 15 15 20 20 16 16 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 17 17 14 14 18 18 6 15 15 16 16 13 13 19 19 14 14 20 20 15 15 19 19 16 16 20 20 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 13 15 3 23 3 23 14 16 14 16 4 24 4 24 7 11 1 23 8 12 2 24 16 9 11 10 12 3 11 9 25 4 12 10 26 5 11 7 25 6 12 8 26 3 7 3 7 5 9 5 9 4 8 4 8 6 10 6 -0.0732 -179.9897 -179.8107 0.2728 0.0764 179.9927 179.8035 -0.2803 0.0723 179.9859 179.8951 -0.1913 -0.0662 -179.9947 -179.8819 0.1897 180.0126 -0.0061 -0.0427 -179.9566 -179.9707 0.0198 0.028 179.9544 180.0228 -0.6469 179.4999 0.1799 180.1493 179.9571 -0.0221 0.06 -180.0035 180.0023 0.0128 -0.0213 -179.983 -179.8754 -0.027 -0.0359 180.0276 179.9728 0.0044 0.0129 179.9746 0.0512 -179.9662 -180.0162 -0.0336 -0.169 179.9667 179.9231 0.0588 -0.0591 179.932 -179.9893 0.0018 0.1126 -179.9157 -179.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.17399999999986 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.241290 0.000000 2.229088 8.627092 0.000000 8.626695 2.229010 10.312499 0.000000 3.063208 4.198196 4.683705 5.659173 0.000000 4.198191 3.063332 5.659253 4.683779 1.257230 0.000000 3.484398 7.361046 2.431036 9.347221 4.215686 4.808410 0.000000 7.360344 3.484371 9.346796 2.431011 4.808332 4.215803 8.955738 0.000000 3.677626 4.933183 4.081666 6.939542 2.385284 2.596262 2.439570 6.767020 0.000000 4.932394 3.677669 6.938941 4.081690 2.596017 2.385347 6.766687 2.439638 4.824802 0.000000 1.365869 6.405496 2.276282 8.041654 2.411079 3.413666 2.407406 7.140082 2.340321 4.778680 0.000000 6.405246 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9.692102 3.231881 7.308134 4.650772 10.819513 1.088185 8.272249 5.493525 9.321402 2.616081 11.705818 0.000000 5.127874 6.616272 4.563421 8.869966 4.576808 4.802994 2.095000 9.037812 2.094307 7.205347 3.779995 6.820141 3.276767 8.264239 3.314747 6.221187 5.438288 7.957725 1.093652 8.488780 5.910749 5.783303 6.507162 8.326961 0.000000 6.616169 5.127845 8.869839 4.563421 4.802872 4.576727 9.037699 2.095003 7.205381 2.094344 6.820066 3.779967 8.264115 3.276653 6.221270 3.314932 7.957588 5.438238 8.488970 1.093656 5.783329 5.910594 8.326799 6.507111 9.291472 0.000000 0.9501241 0.1556672 0.1337537 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= 203 203 203 203 203 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 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= 8778 NPrTT= 46798 LenC2= 7355 LenP2D= 24339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.70D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -930.720839014918 -930.681259993993 0.039579020925 -930.460834251501 0.220425742492 -930.753163763981 -0.292329512479 -930.847555050576 -0.094391286596 -930.879064661706 -0.031509611129 -930.890613723501 -0.011549061795 -930.891843981676 -0.001230258175 -930.891999264514 -0.000155282838 -930.892041639301 -0.000042374786 -930.892053713607 -0.000012074306 -930.892063364733 -0.000009651127 -930.891941103213 0.000122261520 -930.891940958354 0.000000144859 -930.891941379420 -0.000000421066 -930.891941527511 -0.000000148091 -930.891941568362 -0.000000040850 -930.891941569696 -0.000000001334 -930.891941569765 -0.000000000070 -930.891941569769 -0.000000000003 -930.891941569767 0.000000000002 -930.891941570 21 9.288283261914e+02 -4.939539976738e+03 1.694864988401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05484681e-02 5.06242977e-03 6.84599512e-05 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 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021175043 0.026148783 -0.001406775 -0.021796954 -0.026198057 0.001532271 -0.036678901 -0.005276583 0.002731123 0.036804155 0.005490942 -0.002822115 -0.033626377 0.024717858 -0.017613719 0.043615783 -0.020818733 0.017758708 -0.007238545 -0.003325693 0.001305292 0.006608350 0.003648991 -0.001289962 0.008499883 -0.009274807 -0.002151181 -0.005580589 0.014027015 0.001675234 0.020286541 0.022158105 -0.005696111 -0.012400989 -0.023707139 0.005044399 -0.025687753 -0.033994024 0.003115644 0.026882344 0.033081484 -0.003089689 -0.012173989 -0.015414778 0.000585451 -0.009905762 0.006148385 0.000378473 -0.009296428 0.020967892 0.000236318 0.009114889 -0.020732877 -0.000197190 -0.001930282 -0.018225067 0.000114362 0.003161858 0.020586819 -0.000169946 0.006678653 0.004679530 -0.000934737 -0.006658670 -0.004665447 0.000922730 -0.003778428 0.003867664 0.000249031 0.003752798 -0.003880994 -0.000252392 0.000210627 -0.007043411 -0.000507027 -0.000037258 0.007034140 0.000481809 0.043615783 0.015293382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.920942427625 -930.921100411892 -0.000157984267 -930.921109767682 -0.000009355791 -930.921118564949 -0.000008797267 -930.921053231933 0.000065333016 -930.921053136974 0.000000094959 -930.921053432707 -0.000000295734 -930.921053555524 -0.000000122816 -930.921053577991 -0.000000022467 -930.921053578542 -0.000000000551 -930.921053578710 -0.000000000168 -930.921053578737 -0.000000000027 -930.921053578747 -0.000000000010 -930.921053579 13 9.270986578580e+02 -4.870235784764e+03 1.661434908106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 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 -14.097347 -14.097340 -14.080276 -14.080152 -14.034840 -14.034815 -14.034128 -14.034107 -14.028225 -14.028208 -10.010359 -10.010353 -10.006924 -10.006899 -9.995982 -9.995956 -9.992995 -9.992970 -9.986907 -9.986894 -0.993800 -0.985701 -0.979894 -0.929283 -0.922978 -0.868840 -0.858817 -0.830929 -0.826241 -0.774680 -0.743822 -0.705544 -0.642565 -0.627430 -0.624169 -0.613456 -0.604534 -0.578851 -0.540439 -0.540123 -0.520207 -0.501309 -0.500220 -0.459910 -0.453969 -0.449339 -0.447220 -0.446314 -0.428237 -0.410877 -0.408105 -0.403895 -0.380829 -0.367952 -0.363405 -0.341412 -0.313668 -0.276612 -0.276486 -0.271225 -0.271028 -0.270720 -0.252421 -0.251567 -0.249653 -0.227058 -0.226101 -0.216873 -0.169179 -0.099447 -0.073126 -0.072928 -0.072166 -0.030534 -0.018867 0.029877 0.033629 0.066362 0.071081 0.074811 0.077424 0.104817 0.106165 0.113224 0.118312 0.121252 0.130516 0.143641 0.158317 0.169103 0.178862 0.189405 0.190288 0.199076 0.204032 0.207693 0.222208 0.226910 0.227460 0.238754 0.244487 0.256817 0.261156 0.263645 0.266113 0.269468 0.280387 0.282403 0.287353 0.295431 0.299624 0.315929 0.317137 0.328363 0.330449 0.334735 0.342377 0.348519 0.349366 0.355621 0.379271 0.381061 0.382948 0.389771 0.393889 0.399809 0.400128 0.416167 0.444989 0.450668 0.462384 0.476048 0.498858 0.506586 0.522845 0.522968 0.526987 0.531432 0.533879 0.543375 0.555297 0.557566 0.569889 0.572341 0.572878 0.595383 0.614138 0.622427 0.622890 0.628941 0.640792 0.653712 0.679799 0.691593 0.697539 0.703283 0.714619 0.719524 0.758288 0.774072 0.780612 0.791845 0.795339 0.804226 0.819206 0.828399 0.846817 0.868604 0.918424 0.925459 0.978745 0.987484 1.002023 1.032193 1.038909 1.084912 1.105822 1.117182 1.145013 1.148813 1.185624 1.190328 1.307293 1.332298 1.333636 1.366422 1.377479 1.378016 1.444712 1.461742 1.479333 1.516797 22.306790 22.312246 22.415231 22.418935 22.463763 22.464948 22.551218 22.554709 22.649974 22.661600 31.391166 31.427629 31.428098 31.465707 31.465895 31.483524 31.501964 31.522566 31.526867 31.561695 22.044428 22.044428 22.046255 22.044126 22.045883 22.045878 22.045687 22.045688 22.046766 22.046765 15.953997 15.954146 15.955399 15.955406 15.953139 15.953141 15.951790 15.951829 15.956173 15.956213 1.947852 1.784034 1.925794 1.853076 1.892694 2.047670 2.115014 2.147602 2.175416 1.949757 1.846770 1.901612 1.782195 1.737060 1.775994 1.722875 1.668034 1.653569 1.672559 1.780766 1.763401 1.761380 1.743186 1.673404 1.142222 1.391226 1.135882 1.420217 1.825743 1.372240 1.584372 1.538039 1.320170 1.385825 1.932110 1.415331 1.603432 2.007026 2.004142 1.501898 1.513969 1.619589 1.985535 2.000825 1.641623 1.932009 1.906308 2.050747 1.887357 1.850151 1.845081 1.937570 1.822249 2.021227 2.127984 1.451497 1.403356 2.269016 2.273459 1.572016 1.590659 1.895919 2.124101 1.814605 1.714009 1.754559 1.867759 2.269467 1.725630 1.927095 1.525315 1.780221 2.029708 1.465893 1.323579 1.926587 1.263061 2.382492 1.275253 2.050157 1.500954 1.726046 1.270092 1.276274 1.205150 1.840062 1.674494 1.820366 1.828184 1.201411 1.360622 3.027564 1.346007 1.830792 1.960897 2.242685 2.822694 1.355435 2.046986 1.355820 2.608505 2.566059 1.490113 1.492089 2.195076 2.504653 2.478824 2.736094 2.950869 3.251285 2.631234 2.878784 2.714131 2.009487 2.056681 2.359132 2.641476 2.494143 1.942863 3.340634 2.078001 2.899998 2.429245 2.051730 2.098966 2.343837 2.168846 2.120966 2.473684 2.023882 2.148030 1.981115 2.255339 1.990213 2.321434 2.064804 2.150579 2.337425 2.341494 2.525983 2.649404 2.675419 2.789118 2.642363 2.803980 2.500627 2.595880 2.391241 2.393573 2.386422 2.773902 2.706184 2.636778 2.811822 2.636122 2.907951 2.835495 2.829540 2.590475 2.671467 2.690765 2.703681 3.881255 3.826971 3.834890 3.959914 3.880349 3.878665 4.157148 4.171218 4.230579 4.193783 57.409167 57.410562 57.402287 57.400914 57.397180 57.397068 57.403383 57.403211 57.392990 57.394929 80.092924 80.072749 80.072750 80.070885 80.070764 80.070239 80.070937 80.067795 80.068871 80.043689 9.270986578580D+02 PT2063.600S 2017-07-27T21:49:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N N N N N N N C C C C C C C C C C H H H H H H -0.357222 -0.357218 0.011344 0.011468 0.002292 -0.008968 0.071850 0.071718 0.026884 0.032819 0.119841 0.125868 -0.086651 -0.088573 -0.024521 -0.023124 -0.237442 -0.237313 -0.402053 -0.403606 0.345079 0.345352 0.274093 0.274163 0.256946 0.256973 0.00000 -14.03482 -14.03413 -14.03411 -14.02823 -14.02821 -10.01036 -10.01035 -10.00692 -10.00690 -9.99598 -9.99596 -9.99299 -9.99297 -9.98691 -9.98689 -0.99380 -0.98570 -0.97989 -0.92928 -0.92298 -0.86884 -0.85882 -0.83093 -0.82624 -0.77468 -0.74382 -0.70554 -0.64256 -0.62743 -0.62417 -0.61346 -0.60453 -0.57885 -0.54044 -0.54012 -0.52021 -0.50131 -0.50022 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15916 0.83108 0.83405 0.72574 0.99584 0.99157 1.13011 0.12385 0.14642 0.43987 1.15916 0.83108 0.83404 0.72577 0.99583 0.99156 1.13013 0.12385 0.14647 0.43986 1.15989 0.83019 0.89949 0.76665 1.12259 0.90057 0.86571 0.27488 -0.08258 0.28510 1.15989 0.83019 0.89950 0.76667 1.12256 0.90055 0.86571 0.27490 -0.08255 0.28508 1.15997 0.82996 0.90663 0.85306 0.89009 1.16187 0.78643 -0.04631 0.25038 0.26043 1.15997 0.82996 0.90660 0.85291 0.89014 1.16196 0.78644 -0.04638 0.25037 0.26043 1.15985 0.83021 0.90077 0.74917 1.10590 0.97900 0.81390 0.15340 -0.01389 0.26721 1.15985 0.83021 0.90080 0.74933 1.10575 0.97900 0.81386 0.15345 -0.01379 0.26720 1.15979 0.83028 0.89381 0.73596 1.08681 0.99405 0.83536 0.12346 0.03019 0.28189 1.15979 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N N N N N N N C C C C C C C C C C H H H H H H -0.377710 -0.377756 -0.022483 -0.022509 -0.052501 -0.052403 0.054476 0.054348 0.028407 0.028436 0.138806 0.138894 -0.074207 -0.074187 -0.006322 -0.006311 -0.198228 -0.198179 -0.370605 -0.370593 0.352326 0.352339 0.273821 0.273829 0.254155 0.254157 0.00000 6.04978674e-04 7.20160608e-05 8.77246532e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 0.0002 0.0223 0.0224 -159.0558 -92.5268 -113.2411 -32.2344 0.1677 -0.1259 -37.4479 29.0811 8.3668 -32.2344 0.1677 -0.1259 0.0970 0.0343 0.1413 0.0148 0.0162 0.1107 0.0210 0.0075 0.2373 -0.3204 -11091.6640 -1188.5686 -111.9609 -756.5612 1.1075 -223.3610 1.5034 -2.1442 3.6486 -1340.7193 -1445.4627 -279.1224 -0.8686 0.6929 2.0710 0 -930.9210536 3.865E-9 1.569E-4 -27.8416045,21.6210941,6.2205104,-23.9654987,0.1246495,-0.0935789 C01 [X(C10H6N10)] 0.000605 0.000072 0.0087725 @ -0.000112524 -0.000001153 -0.000218868 0.000103811 0.000023989 0.000194452 -0.000223864 -0.000048155 -0.000009843 0.000200616 0.000081190 -0.000002002 -0.000022871 -0.000020496 0.000087064 -0.000024914 -0.000040347 0.000024153 0.000055726 0.000035931 -0.000064034 -0.000193348 0.000030933 0.000034404 0.000376971 -0.000203114 -0.000029691 -0.000421695 0.000089177 0.000032319 0.000377209 0.000110105 0.000131850 -0.000317683 -0.000154475 -0.000131576 -0.000066330 -0.000193330 -0.000016319 0.000092102 0.000128675 0.000036734 -0.000338160 0.000198330 -0.000129454 0.000315419 0.000009189 -0.000033814 0.000188542 0.000138155 0.000127475 -0.000196675 -0.000154294 -0.000109567 -0.000342606 0.000055316 0.000143373 0.000557715 -0.000072718 -0.000062161 0.000024541 -0.000008358 0.000061824 -0.000003067 -0.000003536 -0.000044821 -0.000052320 -0.000023835 -0.000032320 0.000050318 0.000023026 0.000028508 0.000026415 -0.000002294 -0.000039927 -0.000053328 0.000002089 0.000022240 260.17399999999986 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000101512 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H6N10)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.17399999999986 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5176.inp" -scrdir="/scratch/" chk=000101512-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101512 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 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000557 0.000157 0.023364 0.007346 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.163811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.7811271106 212 504 212 68 68 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 0 260.17399999999986 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335268 0.000000 2.299372 8.828906 0.000000 8.828915 2.299401 10.614495 0.000000 3.018835 4.317298 4.729284 5.900590 0.000000 4.317310 3.018792 5.900596 4.729261 1.303170 0.000000 3.554100 7.561463 2.490956 9.645382 4.279332 5.043886 0.000000 7.561463 3.554129 9.645366 2.490963 5.043869 4.279324 9.263285 0.000000 3.748591 5.098028 4.172256 7.215603 2.490058 2.790562 2.465476 7.068534 0.000000 5.097883 3.748598 7.215436 4.172335 2.790390 2.489949 7.068380 2.465606 5.125957 0.000000 1.384412 6.528615 2.337747 8.276780 2.398772 3.568118 2.453622 7.383782 2.393570 5.004410 0.000000 6.528580 1.384415 8.276732 2.337791 3.568067 2.398704 7.383745 2.453668 5.004529 2.393580 5.939035 0.000000 2.254685 7.595208 1.410546 9.497999 3.734463 4.771879 1.360254 8.770498 2.777601 6.425671 1.444407 7.170574 0.000000 7.595155 2.254772 9.497946 1.410637 4.771825 3.734419 8.770487 1.360174 6.425824 2.777605 7.170575 1.444461 8.469647 0.000000 2.585340 5.171613 3.658305 7.033997 1.428211 2.309921 2.855623 6.424638 1.367269 4.218305 1.412534 4.708190 2.464024 6.026805 0.000000 5.171648 2.585135 7.033960 3.658259 2.309862 1.428029 6.424519 2.855776 4.218291 1.367482 4.708190 1.412386 6.026763 2.464002 3.612755 0.000000 1.405240 8.640661 1.342254 10.211013 4.349495 5.627088 3.504820 8.963994 4.541932 6.499267 2.235084 7.897648 2.173984 8.992955 3.639626 6.558403 0.000000 8.640657 1.405259 10.211011 1.342227 5.627073 4.349455 8.964017 3.504796 6.499433 4.541947 7.897689 2.235084 8.993019 2.174050 6.558387 3.639465 9.973226 0.000000 4.036500 6.379952 3.656476 8.547410 3.700048 4.153631 1.372410 8.432947 1.369456 6.430782 2.686504 6.364936 2.292993 7.791266 2.342545 5.579503 4.412546 7.768954 0.000000 6.379583 4.036490 8.547024 3.656658 4.153272 3.699772 8.432602 1.372705 6.430620 1.369256 6.364610 2.686467 7.790906 2.293035 5.579323 2.342550 7.768558 4.412606 7.757749 0.000000 1.020771 7.146972 3.279721 8.413990 2.915028 4.191666 4.501084 6.918273 4.292972 4.463845 2.142437 6.185786 3.245820 7.109817 2.979293 4.782168 2.189280 8.376014 4.819655 5.663814 0.000000 7.146749 1.020779 8.413773 3.279810 4.191444 2.914779 6.918097 4.501052 4.463806 4.292790 6.185605 2.142325 7.109679 3.245868 4.781877 2.978870 8.375803 2.189433 5.664021 4.819478 7.101621 0.000000 2.185634 9.520453 2.153640 10.963966 5.203410 6.502864 4.529699 9.534106 5.616444 7.078533 3.271377 8.686016 3.231817 9.692004 4.650945 7.308157 1.088182 10.819486 5.493456 8.271830 2.615857 9.321167 0.000000 9.520472 2.185649 10.963992 2.153595 6.502869 5.203384 9.534158 4.529669 7.078716 5.616460 8.686080 3.271380 9.692103 3.231882 7.308134 4.650771 10.819514 1.088185 8.272250 5.493525 9.321402 2.616081 11.705818 0.000000 5.127874 6.616272 4.563422 8.869966 4.576808 4.802995 2.095001 9.037813 2.094308 7.205347 3.779996 6.820141 3.276767 8.264240 3.314747 6.221188 5.438289 7.957726 1.093653 8.488781 5.910750 5.783303 6.507162 8.326961 0.000000 6.616169 5.127846 8.869839 4.563421 4.802872 4.576727 9.037700 2.095003 7.205381 2.094344 6.820066 3.779967 8.264116 3.276653 6.221270 3.314933 7.957588 5.438238 8.488971 1.093656 5.783329 5.910594 8.326799 6.507111 9.291473 0.000000 C10H6N10 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 0 260.17399999999986 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2/rA:26NNN2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;;;;s1;s2;s3s7s11;s4s8s12;s5s9s11;s6s10s12;s1s3;s2s4;s7s9;s8s10;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9501240 0.1556672 0.1337537 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= 8778 NPrTT= 46798 LenC2= 7355 LenP2D= 24339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.70D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -930.764142166556 -930.741306797412 0.022835369143 -930.604952419391 0.136354378021 -930.783838571837 -0.178886152446 -930.899463331007 -0.115624759170 -930.913052976478 -0.013589645471 -930.920741343864 -0.007688367386 -930.921018749107 -0.000277405243 -930.921100969804 -0.000082220697 -930.921118866244 -0.000017896440 -930.921119879214 -0.000001012971 -930.921051359082 0.000068520132 -930.921050938573 0.000000420509 -930.921051634880 -0.000000696306 -930.921051727468 -0.000000092588 -930.921051751121 -0.000000023653 -930.921051752780 -0.000000001659 -930.921051753032 -0.000000000252 -930.921051753054 -0.000000000022 -930.921051753027 0.000000000027 -930.921051753 20 9.270986635215e+02 -4.870235722782e+03 1.661434880397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734099. 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= 22578 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= 1.21D-14 1.23D-09 XBig12= 1.81D+03 3.83D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.21D-14 1.23D-09 XBig12= 6.06D+02 6.44D+00. 78 vectors produced by pass 2 Test12= 1.21D-14 1.23D-09 XBig12= 2.53D+00 1.68D-01. 78 vectors produced by pass 3 Test12= 1.21D-14 1.23D-09 XBig12= 7.18D-03 9.41D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.23D-09 XBig12= 1.52D-06 1.47D-04. 27 vectors produced by pass 5 Test12= 1.21D-14 1.23D-09 XBig12= 1.65D-10 1.17D-06. 2 vectors produced by pass 6 Test12= 1.21D-14 1.23D-09 XBig12= 2.63D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.646 -5.806 205.968 -0.034 -0.025 68.328 820.489 -3.867 486.799 -0.015 -0.126 107.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.100S 2017-07-27T21:56:55.000+02:00 -14.09735 -14.09734 -14.08028 -14.08015 -14.03484 -14.03482 -14.03413 -14.03411 -14.02823 -14.02821 -10.01036 -10.01035 -10.00692 -10.00690 -9.99598 -9.99596 -9.99299 -9.99297 -9.98691 -9.98689 -0.99380 -0.98570 -0.97989 -0.92928 -0.92298 -0.86884 -0.85882 -0.83093 -0.82624 -0.77468 -0.74382 -0.70554 -0.64256 -0.62743 -0.62417 -0.61346 -0.60453 -0.57885 -0.54044 -0.54012 -0.52021 -0.50131 -0.50022 -0.45991 -0.45397 -0.44934 -0.44722 -0.44631 -0.42824 -0.41088 -0.40811 -0.40389 -0.38083 -0.36795 -0.36340 -0.34141 -0.31367 -0.27661 -0.27649 -0.27123 -0.27103 -0.27072 -0.25242 -0.25157 -0.24965 -0.22706 -0.22610 -0.21687 -0.16918 -0.09945 -0.07313 -0.07293 -0.07217 -0.03053 -0.01887 0.02988 0.03363 0.06636 0.07108 0.07481 0.07742 0.10482 0.10616 0.11322 0.11831 0.12125 0.13052 0.14364 0.15832 0.16910 0.17886 0.18941 0.19029 0.19908 0.20403 0.20769 0.22221 0.22691 0.22746 0.23875 0.24449 0.25682 0.26116 0.26364 0.26611 0.26947 0.28039 0.28240 0.28735 0.29543 0.29962 0.31593 0.31714 0.32836 0.33045 0.33473 0.34238 0.34852 0.34937 0.35562 0.37927 0.38106 0.38295 0.38977 0.39389 0.39981 0.40013 0.41617 0.44499 0.45067 0.46238 0.47605 0.49886 0.50659 0.52285 0.52297 0.52699 0.53143 0.53388 0.54337 0.55530 0.55757 0.56989 0.57234 0.57288 0.59538 0.61414 0.62243 0.62289 0.62894 0.64079 0.65371 0.67980 0.69159 0.69754 0.70328 0.71462 0.71952 0.75829 0.77407 0.78061 0.79185 0.79534 0.80423 0.81921 0.82840 0.84682 0.86861 0.91843 0.92546 0.97874 0.98749 1.00202 1.03219 1.03891 1.08491 1.10582 1.11718 1.14501 1.14881 1.18562 1.19033 1.30729 1.33230 1.33364 1.36642 1.37748 1.37802 1.44471 1.46174 1.47933 1.51680 22.30679 22.31225 22.41523 22.41893 22.46376 22.46495 22.55122 22.55471 22.64997 22.66160 31.39117 31.42763 31.42810 31.46571 31.46590 31.48352 31.50196 31.52257 31.52687 31.56170 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 N N N N N N N N N N C C C C C C C C C C H H H H H H -0.377707 -0.377753 -0.022483 -0.022509 -0.052502 -0.052403 0.054477 0.054348 0.028408 0.028436 0.138806 0.138895 -0.074207 -0.074187 -0.006324 -0.006313 -0.198230 -0.198181 -0.370605 -0.370592 0.352325 0.352338 0.273823 0.273830 0.254155 0.254157 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 N N N N N N N N N N C C C C C C C C C C -0.025382 -0.025415 -0.022483 -0.022509 -0.052502 -0.052403 0.054477 0.054348 0.028408 0.028436 0.138806 0.138895 -0.074207 -0.074187 -0.006324 -0.006313 0.075593 0.075649 -0.116450 -0.116435 0.00000 6.11673393e-04 3.24010790e-05 8.77131538e-03 3.77645664e+02 -5.80608446e+00 2.05968441e+02 -3.40674844e-02 -2.54988228e-02 6.83276354e+01 -6.3094 -0.0010 -0.0006 0.0003 0.4978 2.2181 13.7362 45.8503 47.9395 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 13.7353 45.8503 47.9395 58.9176 142.9235 166.6638 201.8908 203.8840 217.3407 220.4330 274.2862 325.3012 348.6580 485.1678 512.2695 529.6428 541.1837 544.5516 568.9390 599.8831 606.6032 619.9575 651.9132 652.4494 694.4863 694.7339 698.7269 705.4779 800.1976 804.1873 811.2844 825.9610 856.8779 857.4137 888.0630 901.6969 903.3329 928.6968 929.4149 953.4079 1022.0760 1054.0859 1057.2169 1129.3264 1140.5308 1184.9346 1191.9956 1231.3463 1244.6768 1250.5404 1269.7707 1296.3772 1296.5735 1324.3063 1325.0279 1354.4946 1356.3859 1377.1047 1400.5588 1408.8770 1431.7697 1432.8185 1496.1596 1498.0395 1602.5606 1602.8663 3173.6543 3173.7960 3239.7050 3239.7338 3576.7605 3576.9004 6.4762 7.4272 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