Gaussian 09 GINC-KIMIK2063 CBGUSER 000291997 EM64L-G09RevD.01 10-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3558.inp" -scrdir="/scratch/" chk=000291997.chk nprocshared=4 mem=3GB #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 000291997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 5 4 5 7 6 7 8 9 10 10 14 15 11 16 12 17 18 13 19 13 20 24 21 22 23 1.2109 1.4537 1.4709 1.4049 1.4067 1.3228 1.4054 1.4039 1.4464 1.3683 1.4871 1.1048 1.3968 1.088 1.3968 1.0925 1.0904 1.3987 1.0899 1.3987 1.0904 1.0888 1.1037 1.1036 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 2 2 8 1 1 2 3 3 10 2 2 3 4 4 11 4 4 12 5 5 6 8 8 13 9 9 13 11 11 12 6 6 6 21 21 22 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 7 7 7 8 9 9 2 10 10 10 14 14 3 15 15 11 16 16 12 17 17 6 18 18 13 19 19 13 20 20 12 24 24 21 22 23 22 23 23 121.021 119.1004 119.8771 118.984 119.3758 119.6505 120.9736 118.2042 128.1352 113.6592 121.0557 115.0436 123.9003 123.6508 117.8366 118.5105 119.0424 121.0441 119.9016 119.0652 120.3676 120.5428 122.7351 114.9745 122.2903 120.4497 119.5954 119.9536 120.4662 119.5147 120.0188 119.9918 120.0037 120.0026 111.0333 111.0419 112.9243 105.8109 107.8546 107.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 7 7 6 6 2 2 9 9 2 2 8 8 1 1 2 2 3 3 14 14 3 3 3 10 10 10 4 4 16 16 4 4 17 17 8 8 19 19 9 9 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 1 10 1 10 3 15 3 15 10 14 2 15 11 16 11 16 12 17 12 17 6 18 6 18 5 18 5 18 21 22 23 21 22 23 13 19 13 19 13 20 13 20 12 24 12 24 11 24 11 24 -134.0838 46.0297 45.4826 -134.4039 -3.0441 177.3442 177.3929 -2.2188 -178.0094 2.5344 1.562 -177.8942 -1.043 179.1687 0.1458 179.5986 -178.7179 2.541 1.1671 -177.5741 179.0381 -2.7493 -0.8466 177.366 -178.1597 1.72 1.4053 -178.715 0.1821 -179.689 179.951 0.08 58.4996 -58.9326 179.7838 -121.2819 121.2859 0.0023 -0.5399 179.8845 178.216 -1.3597 -0.1049 179.6892 -178.3143 1.4798 -0.3927 -179.8927 179.1814 -0.3186 0.721 -179.779 -179.0721 0.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5057 LenP2D= 17490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.79D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00936 0.01027 0.01099 0.01251 0.01599 0.01827 0.01911 0.02004 0.02023 0.02063 0.02073 0.02098 0.02105 0.02111 0.02119 0.02121 0.02144 0.02181 0.04374 0.07235 0.07590 0.15090 0.15862 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16012 0.16037 0.21527 0.22003 0.22044 0.23215 0.23469 0.24748 0.24935 0.25002 0.25345 0.28541 0.32822 0.33223 0.33281 0.33331 0.33819 0.34096 0.34726 0.34775 0.34828 0.34959 0.35020 0.35446 0.37836 0.38921 0.41515 0.42127 0.42300 0.44161 0.45460 0.45707 0.45916 0.46859 0.50466 0.59039 0.80657 RFO step: Lambda=-3.12750116D-06. 1 2 3 0.00241729 0.00000415 0.00000000 0.00000331 0.00000254 0.00000254 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 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 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 2.38872 2.74213 2.77670 2.62855 2.65818 2.50434 2.67610 2.67358 2.75045 2.62320 2.84807 2.06949 2.66789 2.07093 2.66625 2.06340 2.06533 2.67101 2.06968 2.67317 2.06959 2.06980 2.08843 2.08870 2.08179 2.10305 2.08311 2.09677 2.04450 2.07791 2.10248 2.10270 2.11334 2.20118 1.96864 2.11975 2.00899 2.15443 2.19397 2.01648 2.07247 2.08991 2.09472 2.09819 2.08215 2.09379 2.10716 2.14181 2.02267 2.11870 2.09657 2.08736 2.09915 2.10520 2.08273 2.09525 2.08968 2.09658 2.09690 1.91871 1.91810 1.95326 1.86155 1.90534 1.90453 -2.30099 0.85492 0.81610 -2.31117 -0.05990 3.07353 3.10638 -0.04337 -3.08009 0.08682 0.03710 -3.07918 -0.02478 3.12281 -0.00111 3.11443 -3.10736 0.06330 0.01991 -3.09262 3.11594 -0.03960 -0.01113 3.11652 -3.13067 0.01394 0.01958 -3.11900 0.01421 -3.13056 -3.13389 0.00453 1.02010 -1.02372 3.14051 -2.11536 2.12400 0.00505 -0.01429 -3.14071 3.09818 -0.02823 -0.00325 3.13884 -3.13079 0.01130 0.00008 -3.13315 3.12639 -0.00684 0.00877 -3.14118 -3.13332 -0.00009 -0.00048 0.00024 -0.00079 0.00051 -0.00005 -0.00022 -0.00007 -0.00012 -0.00001 0.00000 -0.00012 -0.00005 0.00013 -0.00009 0.00009 0.00001 -0.00011 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00011 -0.00003 0.00014 0.00006 0.00007 -0.00018 0.00011 -0.00005 -0.00002 0.00007 -0.00002 -0.00015 0.00017 -0.00021 0.00029 -0.00008 -0.00009 0.00004 0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00004 0.00008 0.00001 0.00003 -0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00015 0.00007 0.00003 -0.00009 -0.00010 -0.00007 -0.00005 -0.00010 0.00002 -0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00001 -0.00007 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00007 0.00016 -0.00004 0.00003 -0.00002 0.00008 0.00002 0.00016 0.00008 0.00004 -0.00006 0.00009 0.00004 0.00008 0.00004 0.00004 0.00010 0.00004 0.00011 0.00003 0.00004 0.00002 0.00002 0.00005 -0.00024 0.00018 0.00006 -0.00005 0.00017 -0.00016 0.00000 -0.00002 0.00016 -0.00018 -0.00001 0.00001 0.00000 0.00008 -0.00014 0.00006 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00060 -0.00114 -0.00013 -0.00067 -0.00008 0.00019 -0.00056 -0.00029 -0.00006 -0.00030 0.00041 0.00017 -0.00001 0.00017 -0.00025 0.00001 -0.00015 -0.00017 0.00039 0.00036 0.00023 0.00023 -0.00032 -0.00032 0.00035 0.00030 0.00006 0.00001 0.00009 0.00014 -0.00010 -0.00005 -0.00016 -0.00012 -0.00014 0.00003 0.00006 0.00004 -0.00018 -0.00006 -0.00015 -0.00004 0.00004 0.00008 0.00004 0.00007 -0.00010 0.00009 -0.00021 -0.00003 0.00016 -0.00002 0.00013 -0.00005 -0.00063 0.00085 -0.00211 0.00127 -0.00022 -0.00036 -0.00030 -0.00021 -0.00029 -0.00014 -0.00047 -0.00006 0.00018 -0.00034 0.00011 -0.00010 -0.00038 -0.00027 -0.00013 -0.00017 -0.00013 -0.00012 -0.00004 -0.00011 -0.00012 0.00033 -0.00069 0.00043 0.00039 -0.00022 -0.00013 0.00037 0.00015 -0.00052 0.00036 -0.00004 -0.00069 0.00072 -0.00095 0.00191 -0.00090 -0.00036 0.00016 0.00023 -0.00015 -0.00012 0.00025 -0.00026 -0.00025 0.00051 0.00013 0.00020 -0.00032 -0.00008 0.00032 -0.00024 0.00008 -0.00002 -0.00006 0.00110 0.00056 0.00012 -0.00054 -0.00068 -0.00061 -0.00327 -0.00473 0.00049 -0.00098 0.00339 0.00214 -0.00038 -0.00163 -0.00197 -0.00426 0.00177 -0.00052 -0.00054 0.00028 -0.00061 0.00179 -0.00060 -0.00172 0.00086 -0.00025 0.00051 -0.00063 -0.00098 -0.00211 -0.00076 -0.00073 0.00056 0.00060 0.00052 0.00048 -0.00038 -0.00041 0.00036 0.00003 0.00034 0.00120 0.00088 0.00118 -0.00006 -0.00056 0.00106 0.00056 0.00029 0.00000 0.00143 0.00114 -0.00061 0.00007 -0.00011 0.00057 0.00050 -0.00018 0.00079 0.00012 -0.00060 0.00078 -0.00196 0.00123 -0.00019 -0.00038 -0.00021 -0.00020 -0.00012 -0.00006 -0.00043 -0.00013 0.00027 -0.00030 0.00019 -0.00005 -0.00034 -0.00017 -0.00009 -0.00006 -0.00009 -0.00008 -0.00001 -0.00009 -0.00007 0.00010 -0.00050 0.00049 0.00034 -0.00006 -0.00029 0.00037 0.00015 -0.00035 0.00019 -0.00005 -0.00068 0.00072 -0.00088 0.00177 -0.00084 -0.00035 0.00015 0.00022 -0.00013 -0.00016 0.00027 -0.00018 -0.00032 0.00049 0.00012 0.00020 -0.00031 -0.00009 0.00031 -0.00022 0.00006 -0.00002 -0.00005 0.00107 0.00054 0.00015 -0.00055 -0.00067 -0.00060 -0.00387 -0.00588 0.00036 -0.00165 0.00331 0.00233 -0.00094 -0.00192 -0.00202 -0.00456 0.00219 -0.00035 -0.00055 0.00044 -0.00085 0.00179 -0.00075 -0.00189 0.00125 0.00011 0.00074 -0.00039 -0.00129 -0.00242 -0.00041 -0.00043 0.00063 0.00061 0.00061 0.00062 -0.00048 -0.00046 0.00021 -0.00008 0.00020 0.00123 0.00094 0.00122 -0.00024 -0.00062 0.00090 0.00053 0.00033 0.00007 0.00148 0.00121 -0.00071 0.00015 -0.00032 0.00054 0.00066 -0.00020 0.00093 0.00007 2.38812 2.74291 2.77475 2.62977 2.65800 2.50396 2.67589 2.67338 2.75032 2.62314 2.84764 2.06936 2.66816 2.07063 2.66644 2.06335 2.06499 2.67085 2.06959 2.67311 2.06950 2.06972 2.08842 2.08861 2.08172 2.10315 2.08260 2.09726 2.04484 2.07786 2.10219 2.10307 2.11349 2.20083 1.96883 2.11970 2.00831 2.15515 2.19309 2.01825 2.07163 2.08956 2.09487 2.09842 2.08201 2.09363 2.10744 2.14163 2.02235 2.11920 2.09669 2.08756 2.09883 2.10511 2.08304 2.09503 2.08974 2.09656 2.09685 1.91978 1.91864 1.95342 1.86100 1.90467 1.90393 -2.30486 0.84905 0.81646 -2.31281 -0.05658 3.07586 3.10545 -0.04529 -3.08211 0.08226 0.03928 -3.07953 -0.02533 3.12325 -0.00196 3.11623 -3.10811 0.06140 0.02116 -3.09251 3.11667 -0.04000 -0.01242 3.11409 -3.13108 0.01351 0.02021 -3.11839 0.01482 -3.12993 -3.13437 0.00407 1.02031 -1.02380 3.14071 -2.11413 2.12494 0.00627 -0.01453 -3.14133 3.09909 -0.02771 -0.00292 3.13891 -3.12932 0.01251 -0.00063 -3.13300 3.12607 -0.00630 0.00944 -3.14138 -3.13239 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000120 0.009825 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.616711e-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 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 5 4 5 7 6 7 8 9 10 10 14 15 11 16 12 17 18 13 19 13 20 24 21 22 23 1.2641 1.4511 1.4694 1.391 1.4066 1.3252 1.4161 1.4148 1.4555 1.3881 1.5071 1.0951 1.4118 1.0959 1.4109 1.0919 1.0929 1.4134 1.0952 1.4146 1.0952 1.0953 1.1052 1.1053 1.1016 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 6 2 2 8 1 1 2 3 3 10 2 2 3 4 4 11 4 4 12 5 5 6 8 8 13 9 9 13 11 11 12 6 6 6 21 21 22 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 7 7 7 8 9 9 2 10 10 10 14 14 3 15 15 11 16 16 12 17 17 6 18 18 13 19 19 13 20 20 12 24 24 21 22 23 22 23 23 120.4958 119.3533 120.136 117.1412 119.0557 120.4633 120.4758 121.0855 126.1181 112.7946 121.4525 115.1068 123.4398 125.705 115.5359 118.7437 119.743 120.0185 120.2175 119.2982 119.9653 120.7316 122.7168 115.8903 121.3927 120.1248 119.5971 120.2723 120.6191 119.3319 120.049 119.7299 120.125 120.1434 109.934 109.899 111.9137 106.6589 109.1679 109.1215 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 7 7 4 4 7 7 4 4 5 5 7 7 6 6 2 2 9 9 2 2 8 8 1 1 2 2 3 3 14 14 3 3 3 10 10 10 4 4 16 16 4 4 17 17 8 8 19 19 9 9 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 8 9 1 10 1 10 3 15 3 15 10 14 2 15 11 16 11 16 12 17 12 17 6 18 6 18 5 18 5 18 21 22 23 21 22 23 13 19 13 19 13 20 13 20 12 24 12 24 11 24 11 -131.8371 48.9835 46.7593 -132.42 -3.4319 176.1003 177.9826 -2.4851 -176.4762 4.9743 2.1254 -176.4241 -1.4197 178.9239 -0.0634 178.4438 -178.0384 3.6266 1.1408 -177.1942 178.53 -2.2691 -0.6376 178.5633 -179.3741 0.7986 1.1217 -178.7055 0.8144 -179.3677 -179.5585 0.2595 58.4477 -58.6547 179.9381 -121.2011 121.6965 0.2893 -0.8189 -179.9493 177.5127 -1.6177 -0.1864 179.8421 -179.3811 0.6474 0.0045 -179.5164 179.129 -0.3919 0.5027 -179.9764 -179.526 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305094 0.000000 4.083217 2.404830 0.000000 2.798746 1.453701 3.703396 0.000000 1.210917 1.470900 2.876087 2.545721 0.000000 3.609941 2.783628 1.406697 4.235292 2.470712 0.000000 3.569899 1.404884 1.322834 2.464435 2.489179 2.352035 0.000000 4.003053 2.468345 4.254219 1.405393 3.695045 5.032202 2.981090 0.000000 2.832121 2.470506 4.777817 1.403893 3.064026 5.119403 3.620573 2.444760 0.000000 2.391944 2.441931 2.415932 3.800940 1.446371 1.368253 2.753660 4.813872 4.445902 0.000000 4.939040 3.743015 5.618771 2.415007 4.870680 6.403012 4.321876 1.396830 2.806161 6.102826 0.000000 4.054689 3.744327 6.022367 2.413950 4.414082 6.471174 4.782596 2.805831 1.396777 5.818632 2.422560 0.000000 4.965018 4.241647 6.376467 2.788062 5.164800 7.021096 5.066976 2.426505 2.426623 6.528584 1.398744 1.398703 0.000000 4.908632 4.266656 2.441562 5.715397 3.858289 1.487081 3.665950 6.449331 6.592299 2.520563 7.833936 7.951115 8.497303 0.000000 4.453912 2.154977 2.089441 2.644550 3.480330 3.355013 1.104834 2.731906 3.833731 3.858415 3.942838 4.768134 4.813600 4.530986 0.000000 4.477355 2.700805 3.925640 2.176220 3.952957 4.818980 2.792866 1.087997 3.433730 4.825947 2.156408 3.893459 3.410176 6.128097 2.431069 0.000000 2.405071 2.695022 4.868797 2.171452 2.825652 4.967148 3.902246 3.433558 1.092490 4.139325 3.898271 2.166900 3.418790 6.379983 4.324531 4.336347 0.000000 2.654904 3.419027 3.418545 4.676195 2.147696 2.157538 3.843917 5.738054 5.145305 1.090361 6.974945 6.498963 7.304475 2.797668 4.948676 5.791556 4.686948 0.000000 5.915134 4.620169 6.265936 3.403998 5.791741 7.143373 5.012760 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7.358012 2.806813 4.922876 5.739841 4.774756 0.000000 5.981973 4.641606 6.266208 3.436735 5.796899 7.131718 5.029138 2.172562 3.929378 6.945951 1.095228 3.440986 2.181307 8.522113 4.494277 2.504409 5.021150 7.849794 0.000000 4.665277 4.653117 6.933849 3.429026 5.146298 7.300005 5.715254 3.918667 2.168873 6.557100 3.439284 1.095181 2.179902 8.784172 5.679637 5.013874 2.505470 7.165643 4.348306 0.000000 5.627012 4.759442 2.733330 6.176182 4.524093 2.151404 3.988173 6.925424 7.023397 3.268722 8.303464 8.384036 8.954445 1.105151 4.725207 6.606123 6.782169 3.572903 8.988300 9.122760 0.000000 5.629933 4.741679 2.734339 6.133560 4.521925 2.151066 3.978849 6.635336 7.201457 3.271145 8.045011 8.513368 8.889008 1.105292 4.727474 6.102748 7.147872 3.579461 8.597819 9.368548 1.772958 0.000000 5.025129 4.852640 3.405361 6.294660 4.140231 2.173553 4.497813 7.115405 7.088983 2.686685 8.505303 8.480172 9.113384 1.101636 5.458288 6.824000 6.776635 2.487631 9.224926 9.187495 1.798456 1.798054 0.000000 6.047106 5.369765 7.472766 3.919080 6.266102 8.142224 6.151325 3.440950 3.445461 7.645992 2.179781 2.181006 1.095291 9.636057 5.782185 4.347612 4.351118 8.421369 2.515278 2.512999 10.039146 9.968537 10.207391 0.000000 1.8671982 0.3995396 0.3465937 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5050 LenP2D= 17448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.27D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.809736314593 -608.580474333127 0.229261981466 -609.013908072754 -0.433433739627 -609.083414188806 -0.069506116051 -609.091596822877 -0.008182634072 -609.097676778720 -0.006079955843 -609.098479854154 -0.000803075434 -609.098506556367 -0.000026702213 -609.098511638453 -0.000005082086 -609.098534745867 -0.000023107414 -609.098534494149 0.000000251717 -609.098534977778 -0.000000483628 -609.098535025831 -0.000000048053 -609.098535054896 -0.000000029065 -609.098535055859 -0.000000000963 -609.098535055878 -0.000000000019 -609.098535055904 -0.000000000026 -609.098535055900 0.000000000003 -609.098535056 18 6.066040588506e+02 -3.047639919352e+03 1.017202452777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42473940e-01 -6.92869041e-01 1.98625729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.031540173 0.069053945 -0.019744010 -0.003368213 -0.021637543 0.005925249 -0.002520028 -0.007587022 0.002216440 -0.015537174 0.002556708 -0.000544535 -0.018766102 -0.056310494 0.016809529 0.004732901 -0.013020203 0.003795712 0.000319992 0.008266212 -0.003810436 -0.004488609 -0.002379185 -0.000969016 -0.005280190 0.008168148 0.003838796 0.001561137 0.013027478 -0.004367872 0.005949592 -0.008922799 -0.003781116 0.004748651 0.007885244 0.004525505 0.010777612 -0.000705389 -0.000287187 -0.013431543 -0.002548972 0.000745382 -0.001341389 0.007011080 -0.001314966 -0.003735854 -0.002700016 -0.002191610 0.000045142 -0.001564818 0.000320551 -0.002140883 0.000951841 -0.000255073 0.001682964 -0.002888239 -0.001702596 0.001624157 0.002399044 0.001497302 0.001399426 -0.000776641 0.001649302 0.001477718 -0.001630963 -0.000968393 0.000278818 0.003507094 -0.001111069 0.004471701 -0.000154508 -0.000275890 0.069053945 0.012964689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.105018394104 -609.105401073789 -0.000382679685 -609.105348136896 0.000052936893 -609.105407631473 -0.000059494577 -609.105409540151 -0.000001908679 -609.105443602506 -0.000034062355 -609.105443518241 0.000000084266 -609.105443781260 -0.000000263019 -609.105443887795 -0.000000106535 -609.105443895603 -0.000000007808 -609.105443897105 -0.000000001502 -609.105443897200 -0.000000000095 -609.105443897188 0.000000000011 -609.105443897 13 6.061342055551e+02 -3.035527309582e+03 1.011393215603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.741040 -14.079154 -14.010608 -10.014118 -9.993721 -9.967093 -9.966947 -9.927103 -9.923301 -9.921268 -9.921170 -9.920587 -9.919168 -9.901583 -0.963139 -0.916238 -0.854119 -0.786712 -0.733434 -0.699609 -0.693481 -0.659451 -0.616808 -0.583865 -0.562908 -0.549970 -0.507921 -0.484509 -0.455449 -0.447630 -0.432637 -0.412366 -0.403719 -0.399694 -0.390189 -0.376619 -0.365328 -0.350887 -0.348627 -0.341761 -0.334049 -0.326915 -0.320546 -0.283908 -0.243220 -0.240839 -0.228814 -0.215104 -0.211822 -0.091029 -0.053497 -0.050932 -0.045783 0.055097 0.075113 0.081346 0.094694 0.104989 0.108555 0.120453 0.124918 0.130614 0.139763 0.146708 0.151177 0.159382 0.166979 0.171485 0.190466 0.202303 0.213485 0.221840 0.231237 0.236585 0.244102 0.249628 0.255287 0.264695 0.277907 0.287187 0.305245 0.307353 0.319231 0.324585 0.330426 0.337148 0.350667 0.352009 0.359315 0.375055 0.378860 0.383212 0.386031 0.404742 0.411262 0.422214 0.427318 0.430099 0.441292 0.449912 0.456892 0.468158 0.476563 0.491037 0.518289 0.544388 0.562081 0.579361 0.594049 0.610691 0.619868 0.637331 0.642489 0.659494 0.675236 0.695360 0.715139 0.773199 0.792427 0.806959 0.813076 0.853050 0.891227 0.903301 0.909388 0.924688 0.932213 0.948430 0.965932 1.002483 1.020972 1.030185 1.054922 1.063071 1.098655 1.113103 1.161333 1.176595 1.237289 1.287251 1.296982 1.323313 1.384368 1.450830 1.491656 1.705442 22.277375 22.374288 22.442846 22.507446 22.519128 22.543820 22.617215 22.622753 22.656154 22.691639 22.755643 31.489943 31.515092 41.564894 29.117229 22.044468 22.045500 15.957310 15.955501 15.956726 15.956439 15.954701 15.955907 15.955012 15.955537 15.955951 15.953048 15.955359 2.251220 2.209754 1.988182 1.575030 1.734491 1.660878 1.610197 1.570534 1.635424 1.642470 1.499106 1.705650 1.310576 1.477564 1.288375 1.383968 1.301063 1.264394 1.237398 1.325434 1.167965 1.199461 1.831697 1.526927 1.567095 1.129887 1.401201 1.505316 1.376215 1.403603 1.177305 1.369386 1.830932 2.173759 2.015962 1.642372 1.549222 1.661100 1.737040 1.937306 1.534085 1.772755 1.316616 1.229837 1.509714 1.464588 1.492039 1.376538 1.336122 1.377799 1.628605 1.635647 0.920323 1.397098 1.328136 1.040434 1.158123 1.405332 1.383599 1.542778 1.471508 1.443805 1.555756 1.350689 1.341522 2.039102 1.591536 1.718306 1.399538 1.544174 1.646630 1.587678 1.813879 1.482271 1.593175 1.818582 1.748803 1.631525 2.098103 1.840879 2.143922 1.762453 2.234058 2.192851 2.399922 2.251446 1.893396 1.973922 2.026782 1.729790 2.541265 2.308230 3.339334 2.253731 2.070031 3.448838 2.069851 2.011684 1.958871 1.984249 2.190845 2.542748 2.443866 2.343160 2.531213 2.592237 2.841793 2.755138 2.839124 2.763762 2.921275 2.968044 2.729284 2.946060 2.968419 2.753096 3.036581 3.032863 2.746925 2.618498 2.638012 2.671388 2.559515 2.589533 2.650720 2.664414 2.742642 2.705746 4.008603 3.602187 3.451698 5.206302 57.407163 57.408772 57.399086 57.404752 57.407568 57.406090 57.392615 57.390685 57.396080 57.389155 57.381635 80.072739 80.070034 105.843748 6.061342055551D+02 PT705S 2018-04-10T12:53:40.000+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 O N N C C C C C C C C C C C H H H H H H H H H H -0.209146 -0.291013 -0.028251 0.480565 0.207472 0.235792 -0.267480 -0.384314 -0.339360 -0.446419 -0.215834 -0.222741 -0.241531 -0.769700 0.262851 0.259186 0.278418 0.259452 0.234740 0.236633 0.248551 0.247861 0.227205 0.237063 0.00000 -9.96709 -9.96695 -9.92710 -9.92330 -9.92127 -9.92117 -9.92059 -9.91917 -9.90158 -0.96314 -0.91624 -0.85412 -0.78671 -0.73343 -0.69961 -0.69348 -0.65945 -0.61681 -0.58386 -0.56291 -0.54997 -0.50792 -0.48451 -0.45545 -0.44763 -0.43264 -0.41237 -0.40372 -0.39969 -0.39019 -0.37662 -0.36533 -0.35089 -0.34863 -0.34176 -0.33405 -0.32691 -0.32055 -0.28391 -0.24322 -0.24084 -0.22881 -0.21510 -0.21182 -0.09103 -0.05350 -0.05093 -0.04578 0.05510 0.07511 0.08135 0.09469 0.10499 0.10856 0.12045 0.12492 0.13061 0.13976 0.14671 0.15118 0.15938 0.16698 0.17148 0.19047 0.20230 0.21349 0.22184 0.23124 0.23659 0.24410 0.24963 0.25529 0.26469 0.27791 0.28719 0.30524 0.30735 0.31923 0.32458 0.33043 0.33715 0.35067 0.35201 0.35932 0.37506 0.37886 0.38321 0.38603 0.40474 0.41126 0.42221 0.42732 0.43010 0.44129 0.44991 0.45689 0.46816 0.47656 0.49104 0.51829 0.54439 0.56208 0.57936 0.59405 0.61069 0.61987 0.63733 0.64249 0.65949 0.67524 0.69536 0.71514 0.77320 0.79243 0.80696 0.81308 0.85305 0.89123 0.90330 0.90939 0.92469 0.93221 0.94843 0.96593 1.00248 1.02097 1.03019 1.05492 1.06307 1.09865 1.11310 1.16133 1.17659 1.23729 1.28725 1.29698 1.32331 1.38437 1.45083 1.49166 1.70544 22.27738 22.37429 22.44285 22.50745 22.51913 22.54382 22.61721 22.62275 22.65615 22.69164 22.75564 31.48994 31.51509 41.56489 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 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 -18.74104 -14.07915 -14.01061 -10.01412 -9.99372 -9.96709 -9.96695 -9.92710 -9.92330 -9.92127 -9.92117 -9.92059 -9.91917 -9.90158 -0.96314 -0.91624 -0.85412 -0.78671 -0.73343 -0.69961 -0.69348 -0.65945 -0.61681 -0.58386 -0.56291 -0.54997 -0.50792 -0.48451 -0.45545 -0.44763 -0.43264 -0.41237 -0.40372 -0.39969 -0.39019 -0.37662 -0.36533 -0.35089 -0.34863 -0.34176 -0.33405 -0.32691 -0.32055 -0.28391 -0.24322 -0.24084 -0.22881 -0.21510 -0.21182 -0.09103 -0.05350 -0.05093 -0.04578 0.05510 0.07511 0.08135 0.09469 0.10499 0.10856 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85917 0.97437 0.85969 1.25316 1.07730 1.04588 0.38261 0.28024 0.37722 1.15928 0.83088 0.83043 0.75332 0.97419 1.00186 1.08884 0.13221 0.09656 0.39942 1.15975 0.83032 0.88743 0.74717 0.95935 1.07522 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0.51489 0.25126 0.50439 0.24881 0.50438 0.24976 0.51014 0.26494 0.51514 0.25053 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.242156 -0.266983 -0.023693 0.469343 0.202353 0.214431 -0.275423 -0.372596 -0.331660 -0.424529 -0.215077 -0.215968 -0.237546 -0.753833 0.266892 0.254475 0.275294 0.258253 0.232674 0.233849 0.246795 0.245854 0.224915 0.234336 0.00000 2.89444286e-01 -8.15476568e-01 2.52357457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7357 -2.0727 0.6414 2.2910 -63.7092 -86.9279 -83.3664 -4.4529 2.0302 7.0156 14.2920 -8.9268 -5.3652 -4.4529 2.0302 7.0156 12.1227 -15.5732 -2.2749 20.5650 14.9134 -6.1891 0.6493 -0.8114 2.1646 9.0577 -2940.3738 -721.2869 -201.5847 -36.2857 22.3741 -28.8480 38.2598 3.0894 6.8512 -664.6801 -622.6854 -140.9759 41.8364 12.3218 0.9746 0 -609.1054439 9.848E-9 2.405E-4 10.6257188,-6.6368266,-3.9888922,-3.3105959,1.5093863,5.2159328 C01 [X(C11H10N2O1)] 0.2894443 -0.8154766 0.2523575 @ -0.000222851 -0.000423308 0.000079590 -0.000645272 0.001152401 -0.000649672 0.000155949 0.000122251 -0.000032417 0.000488399 -0.000125444 0.000228047 0.000649610 -0.000183992 0.000281864 -0.000107260 0.000070230 -0.000149584 -0.000066261 -0.000515757 0.000362752 -0.000267294 -0.000013710 -0.000148622 -0.000203647 -0.000020047 -0.000026404 -0.000079829 0.000072461 -0.000026769 0.000128489 0.000057006 0.000005105 0.000082738 0.000040671 -0.000000377 0.000000170 -0.000080101 0.000013901 0.000366495 -0.000096156 0.000092593 -0.000177551 -0.000082421 -0.000053761 0.000043325 0.000052493 0.000072934 -0.000044777 0.000030334 -0.000071594 0.000108816 -0.000055424 0.000018677 0.000021440 0.000030090 0.000022145 0.000017966 -0.000036316 -0.000019239 -0.000116091 0.000007582 -0.000036341 -0.000065533 0.000028226 0.000036684 -0.000044296 -0.000040362 0.000010024 -0.000022733 0.000009294 -0.000009532 176.13049999999993 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291997 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3974.inp" -scrdir="/scratch/" chk=000291997-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 000291997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.001149 0.000239 0.013482 0.003959 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.820639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.8944330654 160 376 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 176.13049999999993 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382194 0.000000 4.171755 2.417159 0.000000 2.864173 1.451073 3.707337 0.000000 1.264055 1.469368 2.908936 2.535486 0.000000 3.674119 2.781402 1.406650 4.229051 2.495863 0.000000 3.629917 1.390967 1.325237 2.453407 2.479127 2.331460 0.000000 4.055870 2.471239 4.250521 1.416133 3.680576 5.012380 2.983652 0.000000 2.927826 2.487754 4.800973 1.414796 3.091138 5.148634 3.615982 2.457511 0.000000 2.425941 2.436099 2.437892 3.792408 1.455475 1.388137 2.735683 4.795079 4.477914 0.000000 5.013466 3.765499 5.626893 2.445874 4.881732 6.403577 4.335383 1.411786 2.834194 6.109547 0.000000 4.150021 3.771751 6.050128 2.438442 4.450075 6.507430 4.788799 2.823510 1.410919 5.860360 2.445797 0.000000 5.055364 4.274498 6.401428 2.823793 5.196072 7.047828 5.084112 2.448254 2.454553 6.561478 1.413439 1.414581 0.000000 4.974725 4.285304 2.459507 5.729693 3.897855 1.507132 3.673928 6.446739 6.642992 2.550318 7.850129 8.009014 8.543001 0.000000 4.485754 2.108886 2.086000 2.590994 3.444083 3.333118 1.095126 2.715226 3.766571 3.829996 3.926679 4.711774 4.781723 4.544970 0.000000 4.502404 2.689069 3.901405 2.181557 3.912326 4.764915 2.793999 1.095888 3.448356 4.772363 2.179777 3.918835 3.442091 6.087792 2.456115 0.000000 2.530450 2.713371 4.896866 2.176489 2.876941 5.014106 3.890320 3.444784 1.091905 4.195460 3.926014 2.181165 3.446833 6.449074 4.242586 4.346829 0.000000 2.678102 3.424134 3.434085 4.682214 2.168425 2.168400 3.828603 5.728824 5.200754 1.092925 6.995309 6.566491 7.358012 2.806813 4.922876 5.739841 4.774757 0.000000 5.981972 4.641606 6.266207 3.436735 5.796899 7.131717 5.029138 2.172562 3.929378 6.945951 1.095229 3.440987 2.181307 8.522113 4.494277 2.504409 5.021151 7.849794 0.000000 4.665277 4.653118 6.933849 3.429027 5.146299 7.300006 5.715255 3.918667 2.168873 6.557101 3.439284 1.095181 2.179903 8.784172 5.679637 5.013874 2.505470 7.165643 4.348306 0.000000 5.627013 4.759442 2.733330 6.176182 4.524093 2.151405 3.988173 6.925424 7.023398 3.268723 8.303463 8.384037 8.954445 1.105151 4.725208 6.606124 6.782170 3.572903 8.988300 9.122760 0.000000 5.629933 4.741679 2.734340 6.133559 4.521925 2.151066 3.978849 6.635337 7.201458 3.271145 8.045011 8.513368 8.889008 1.105292 4.727474 6.102749 7.147872 3.579462 8.597819 9.368548 1.772957 0.000000 5.025129 4.852639 3.405361 6.294659 4.140231 2.173553 4.497813 7.115405 7.088984 2.686685 8.505302 8.480172 9.113384 1.101636 5.458289 6.824000 6.776635 2.487632 9.224926 9.187496 1.798456 1.798053 0.000000 6.047106 5.369765 7.472766 3.919081 6.266103 8.142224 6.151325 3.440951 3.445461 7.645993 2.179782 2.181006 1.095291 9.636057 5.782185 4.347613 4.351118 8.421369 2.515280 2.512998 10.039146 9.968537 10.207392 0.000000 C11H10N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,13,11,12,8,9,10,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:24O1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s1s2;s3;s2s3;s4;s4;s5s6;s8;s9;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8671980 0.3995396 0.3465937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5050 LenP2D= 17448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.27D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.819265101677 -608.441945230140 0.377319871537 -608.891515411327 -0.449570181187 -609.056945629437 -0.165430218111 -609.060274630430 -0.003329000993 -609.104733203894 -0.044458573464 -609.105309785772 -0.000576581877 -609.105376039757 -0.000066253985 -609.105402966241 -0.000026926484 -609.105404420248 -0.000001454007 -609.105442226438 -0.000037806190 -609.105442259464 -0.000000033026 -609.105442428551 -0.000000169087 -609.105442490920 -0.000000062369 -609.105442520875 -0.000000029956 -609.105442522400 -0.000000001525 -609.105442522512 -0.000000000111 -609.105442522526 -0.000000000014 -609.105442522535 -0.000000000010 -609.105442523 19 6.061342164113e+02 -3.035527311960e+03 1.011393219961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 4.09D+02 8.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.02D+02 1.58D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 5.38D-01 6.67D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 2.88D-04 2.45D-03. 58 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 5.85D-08 2.61D-05. 9 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 4.30D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 9.54D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.765 5.183 127.175 -0.114 5.781 72.727 358.121 33.622 302.029 -5.686 8.249 127.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.500S 2018-04-10T12:57:44.000+02:00 -18.74104 -14.07916 -14.01061 -10.01412 -9.99372 -9.96709 -9.96695 -9.92710 -9.92330 -9.92127 -9.92117 -9.92059 -9.91917 -9.90158 -0.96314 -0.91624 -0.85412 -0.78671 -0.73343 -0.69961 -0.69348 -0.65945 -0.61681 -0.58386 -0.56291 -0.54997 -0.50792 -0.48451 -0.45545 -0.44763 -0.43264 -0.41237 -0.40372 -0.39969 -0.39019 -0.37662 -0.36533 -0.35089 -0.34863 -0.34176 -0.33405 -0.32691 -0.32055 -0.28391 -0.24322 -0.24084 -0.22881 -0.21510 -0.21182 -0.09103 -0.05350 -0.05093 -0.04578 0.05510 0.07511 0.08135 0.09469 0.10499 0.10855 0.12045 0.12492 0.13061 0.13976 0.14671 0.15118 0.15938 0.16698 0.17149 0.19047 0.20231 0.21349 0.22184 0.23123 0.23659 0.24410 0.24963 0.25529 0.26470 0.27791 0.28719 0.30525 0.30736 0.31923 0.32459 0.33043 0.33715 0.35067 0.35201 0.35931 0.37506 0.37886 0.38321 0.38603 0.40474 0.41126 0.42221 0.42732 0.43010 0.44129 0.44991 0.45689 0.46816 0.47656 0.49104 0.51829 0.54439 0.56208 0.57936 0.59405 0.61069 0.61987 0.63732 0.64249 0.65949 0.67523 0.69536 0.71514 0.77320 0.79242 0.80696 0.81308 0.85305 0.89123 0.90330 0.90939 0.92469 0.93221 0.94843 0.96593 1.00248 1.02097 1.03018 1.05492 1.06307 1.09865 1.11310 1.16133 1.17659 1.23729 1.28725 1.29698 1.32331 1.38437 1.45083 1.49165 1.70544 22.27738 22.37429 22.44285 22.50745 22.51913 22.54382 22.61722 22.62275 22.65615 22.69164 22.75564 31.48994 31.51509 41.56489 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.242153 -0.266995 -0.023696 0.469364 0.202347 0.214443 -0.275413 -0.372598 -0.331672 -0.424533 -0.215075 -0.215972 -0.237551 -0.753826 0.266887 0.254474 0.275298 0.258254 0.232672 0.233848 0.246792 0.245852 0.224914 0.234338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.242153 -0.266995 -0.023696 0.469364 0.202347 0.214443 -0.008526 -0.118124 -0.056374 -0.166279 0.017597 0.017876 -0.003212 -0.036268 0.00000 2.84928050e-01 -8.20871544e-01 2.39694063e-01 2.06765445e+02 5.18323796e+00 1.27175319e+02 -1.13827399e-01 5.78109253e+00 7.27270485e+01 -5.9288 0.0005 0.0006 0.0007 2.2856 7.6807 51.4370 66.0459 99.5483 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 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 51.4358 66.0374 99.5475 122.2779 173.0110 183.9068 265.8924 280.3702 322.2280 383.0263 406.7914 433.9680 503.7352 521.1669 549.4781 589.1721 612.0474 620.4441 694.3353 698.6669 729.6818 744.1485 769.8004 840.4479 867.4985 893.1639 911.0943 923.0375 963.1490 970.9324 988.9721 995.6994 1012.4420 1029.6499 1049.8918 1085.0167 1138.4509 1175.0732 1188.3132 1205.4407 1211.5421 1270.1510 1320.5983 1324.3158 1384.6535 1393.8632 1404.0279 1442.4112 1450.7246 1459.6731 1480.8842 1518.3136 1562.4995 1596.1217 1609.9622 1647.9347 2991.0450 3073.3330 3112.2022 3131.6435 3139.7891 3145.6814 3153.1288 3168.1901 3178.5811 3191.8934 4.4558 4.0651 4.6192 1.1325 4.9723 3.6490 6.7783 3.8192 3.8332 4.2536 2.9135 3.1305 3.9285 6.4039 5.6016 5.6370 6.1119 4.3747 2.9835 2.7871 4.0639 5.6075 1.8944 1.2483 1.4637 2.9536 1.4985 1.4547 6.5367 1.3838 4.9185 1.3956 1.5549 2.0261 1.5980 1.6030 7.3449 1.0509 1.1511 4.0997 1.6819 4.1605 1.5769 1.4559 9.6039 1.3015 1.8624 2.2987 1.0460 1.1185 2.3189 6.3285 6.5679 6.4911 6.1879 8.8615 1.0369 1.0968 1.1003 1.0858 1.0895 1.0922 1.0943 1.0997 1.0928 1.0964 0.0069 0.0104 0.0270 0.0100 0.0877 0.0727 0.2823 0.1769 0.2345 0.3677 0.2841 0.3474 0.5873 1.0248 0.9965 1.1529 1.3490 0.9922 0.8474 0.8016 1.2749 1.8295 0.6614 0.5195 0.6490 1.3882 0.7329 0.7302 3.5727 0.7686 2.8343 0.8152 0.9391 1.2656 1.0378 1.1119 5.6088 0.8550 0.9577 3.5099 1.4545 3.9546 1.6203 1.5044 10.8487 1.4898 2.1631 2.8178 1.2970 1.4041 2.9962 8.5955 9.4474 9.7432 9.4499 14.1787 5.4657 6.1039 6.2793 6.2738 6.3280 6.3678 6.4100 6.5034 6.5052 6.5814 1.9496 0.3053 1.7071 0.0828 4.7179 0.3401 2.1373 0.6539 1.4351 5.4261 0.2151 9.9257 1.9757 5.6663 0.9449 14.5315 0.5149 2.2074 30.2303 18.0605 9.1173 9.1632 55.4534 0.8886 27.6070 3.5849 3.2884 1.2020 10.4895 0.3019 1.3223 0.3229 12.9237 8.5596 13.3550 6.8738 45.9023 0.0917 3.6006 22.0319 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