Gaussian 09 GINC-KIMIK2023 CBGUSER 000240743 EM64L-G09RevD.01 22-Jan-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 258.16809999999987 0 1 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30138.inp" -scrdir="/scratch/" chk=000240743.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 20 7 12 8 12 16 5 14 16 27 19 20 8 10 11 10 13 14 21 13 22 23 24 25 26 16 17 18 19 28 20 29 30 31 1.3893 1.4648 1.3875 1.4672 1.2028 1.3696 1.3061 1.4279 1.0277 1.3577 1.3577 1.4278 1.3743 1.377 1.4227 1.4007 1.4769 1.0921 1.4125 1.086 1.0979 1.0979 1.0897 1.1006 1.5083 1.3977 1.3976 1.4061 1.0891 1.4062 1.0891 1.0975 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 8 5 4 4 16 19 1 1 8 2 2 7 10 10 13 7 7 9 8 8 13 1 1 1 2 2 23 9 9 11 4 4 9 16 16 17 3 3 5 15 15 19 15 15 20 6 6 17 6 6 18 1 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 12 12 14 16 27 27 20 8 10 10 7 11 11 13 14 14 9 21 21 13 22 22 2 23 24 23 24 24 11 25 25 9 26 26 17 18 18 5 15 15 19 28 28 20 29 29 17 30 30 18 31 31 106.0714 105.9814 119.2818 118.2574 121.8205 119.9221 118.2498 109.8334 127.8324 122.3342 110.0027 128.064 121.9333 121.3086 120.5112 118.1802 116.1203 122.5475 121.3322 116.1795 122.2414 121.5791 108.1111 107.9288 107.9291 107.8247 107.8251 116.9389 122.1241 120.0416 117.8343 119.0265 125.8596 115.1139 119.9023 119.902 120.1625 124.7275 124.7637 110.5088 118.0417 121.2324 120.7202 118.0407 121.2358 120.7178 122.7517 116.0745 121.1738 122.7525 116.0781 121.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 7 7 7 12 12 8 8 8 14 14 5 5 4 4 27 27 20 20 19 19 1 1 10 10 1 1 8 8 2 2 7 7 13 13 14 14 10 10 14 14 10 10 13 13 8 8 22 22 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 7 7 12 12 12 8 8 12 12 12 5 5 14 14 16 16 16 16 19 19 20 20 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 10 2 23 24 7 11 1 23 24 16 27 9 26 3 15 3 15 17 30 18 31 2 11 2 11 9 21 9 21 13 22 13 22 7 21 7 21 11 25 11 25 4 26 4 26 9 25 9 25 3 5 3 5 19 28 19 28 20 29 20 29 6 30 6 30 6 31 6 31 0.0076 -179.9948 -0.0116 -116.3914 116.3689 -0.0067 179.9945 0.0113 116.4587 -116.4368 179.9931 -0.0088 179.9986 0.0036 -0.0073 179.9941 179.9945 -0.004 -0.3953 179.529 0.3957 -179.5306 -0.0006 179.9983 -179.9983 0.0006 -179.9956 0.0177 0.0017 -179.9849 179.9961 -0.0045 -0.0026 179.9968 -0.002 179.9849 179.9915 -0.0217 -0.0001 -179.9944 -179.9937 0.012 0.3414 -179.663 -179.6649 0.3306 0.0023 179.9968 -179.9971 -0.0026 -88.9702 91.0284 88.9374 -91.064 177.9491 -1.1923 0.047 -179.0944 -177.9487 1.1929 -0.0466 179.095 0.1793 -179.7412 179.3253 -0.5952 -0.1801 179.7425 -179.3263 0.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 8026 LenP2D= 26024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.62D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00908 0.01065 0.01108 0.01452 0.01582 0.01639 0.01695 0.01802 0.01908 0.01949 0.01993 0.02012 0.02016 0.02038 0.02052 0.02087 0.02144 0.02151 0.02187 0.02213 0.02239 0.02644 0.02971 0.04306 0.04974 0.07355 0.09097 0.10939 0.11807 0.14263 0.14729 0.15277 0.15853 0.15985 0.16001 0.16003 0.16049 0.16103 0.19162 0.19682 0.21862 0.22297 0.22396 0.22826 0.23429 0.23472 0.24125 0.24890 0.24945 0.25356 0.26946 0.28672 0.29469 0.30302 0.32733 0.33624 0.33742 0.33925 0.33939 0.33968 0.34127 0.34577 0.34838 0.34888 0.34967 0.35317 0.35543 0.38644 0.40287 0.40612 0.42198 0.42639 0.43485 0.44017 0.44155 0.44794 0.46073 0.46969 0.47434 0.48096 0.49841 0.51667 0.53143 0.54774 0.81291 0.97042 RFO step: Lambda=-1.86137220D-07. 1 2 0.00064344 0.00000065 0.00000032 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.67647 2.80480 2.66550 2.82013 2.38027 2.61542 2.49211 2.65499 1.94899 2.58072 2.58681 2.67862 2.62415 2.63970 2.71068 2.68919 2.76667 2.06433 2.68086 2.06434 2.08473 2.08481 2.07148 2.09785 2.85592 2.68186 2.67786 2.67184 2.07147 2.66611 2.06720 2.07084 2.06992 1.84890 1.84380 2.04223 2.10374 2.10151 2.07584 2.03934 1.92196 2.22475 2.13648 1.93152 2.22500 2.12666 2.10314 2.10498 2.07506 2.03803 2.14773 2.09742 2.03619 2.11933 2.12767 1.87859 1.90615 1.90618 1.89859 1.89838 1.97362 2.12586 2.08186 2.07546 2.11315 2.13629 2.03374 2.17253 2.05291 2.05714 2.16064 2.13097 1.99136 2.07593 2.13095 2.07536 2.07926 2.08241 2.12149 2.15792 2.02012 2.10511 2.15652 2.01890 2.10776 0.00244 -3.13896 -0.00318 -2.06162 2.05504 -0.00128 3.13975 0.00274 2.06607 -2.06050 -3.08739 -0.01603 -3.13654 0.00290 0.06581 -3.09785 -3.00657 0.11295 -0.01331 3.11915 0.00781 -3.13229 -0.00074 3.14137 3.14067 -0.00040 3.14147 0.00149 0.00009 -3.13989 -3.14063 0.00035 0.00034 3.14132 0.00024 3.14028 -3.14000 0.00003 -0.00029 -3.14052 3.13998 -0.00025 -0.00858 3.13505 3.13434 -0.00522 -0.00001 3.14022 -3.14098 -0.00075 -2.70545 0.45780 0.39809 -2.72185 3.12165 0.02724 0.01820 -3.07621 -3.12936 0.00353 -0.02325 3.10964 0.00024 -3.13178 3.09617 -0.03586 0.01058 -3.13257 -3.12210 0.01793 -0.00003 0.00005 0.00004 -0.00009 -0.00003 -0.00004 -0.00012 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00006 0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00007 0.00002 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00009 -0.00006 0.00014 -0.00005 -0.00023 -0.00017 0.00007 0.00003 0.00004 -0.00005 -0.00006 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00008 0.00000 -0.00008 -0.00004 0.00005 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00023 0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00009 -0.00007 0.00013 0.00002 -0.00003 0.00001 0.00007 -0.00006 -0.00001 0.00019 -0.00009 -0.00007 -0.00009 0.00006 0.00003 0.00001 -0.00012 0.00010 0.00006 -0.00003 -0.00004 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00005 -0.00019 -0.00012 0.00031 0.00041 0.00023 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0.00003 -0.00002 -0.00018 0.00000 -0.00002 -0.00005 0.00000 0.00004 -0.00006 -0.00006 0.00015 0.00005 -0.00002 -0.00005 -0.00010 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00012 0.00024 0.00007 0.00002 -0.00011 -0.00001 0.00004 0.00001 -0.00005 -0.00008 -0.00004 0.00012 -0.00001 -0.00006 0.00007 0.00000 0.00004 -0.00005 -0.00005 0.00005 0.00000 -0.00006 -0.00014 -0.00014 0.00005 0.00006 0.00022 -0.00001 0.00003 -0.00003 -0.00003 -0.00015 0.00019 0.00008 0.00004 -0.00010 -0.00028 0.00019 0.00009 0.00012 0.00001 -0.00013 0.00002 0.00002 -0.00004 -0.00005 0.00007 -0.00001 0.00003 -0.00003 0.00000 0.00051 0.00036 -0.00074 -0.00069 -0.00078 -0.00039 -0.00032 0.00069 0.00052 0.00086 0.00040 0.00001 -0.00081 0.00131 0.00041 0.00064 0.00079 0.00102 -0.00039 0.00054 -0.00003 0.00026 -0.00008 -0.00014 0.00006 0.00000 0.00035 -0.00007 0.00018 -0.00024 -0.00016 0.00001 -0.00009 0.00008 -0.00028 0.00013 -0.00044 -0.00004 0.00020 -0.00006 0.00036 0.00010 0.00123 -0.00077 0.00106 -0.00093 -0.00001 0.00025 -0.00018 0.00007 -0.00092 -0.00115 -0.00034 -0.00056 0.00042 0.00052 -0.00017 -0.00007 -0.00077 -0.00106 -0.00022 -0.00051 0.00050 -0.00047 0.00041 -0.00056 0.00034 0.00003 0.00064 0.00033 2.67643 2.80500 2.66566 2.81978 2.38023 2.61525 2.49196 2.65504 1.94897 2.58070 2.58683 2.67847 2.62411 2.63961 2.71071 2.68917 2.76649 2.06432 2.68084 2.06430 2.08474 2.08485 2.07143 2.09779 2.85607 2.68191 2.67783 2.67180 2.07137 2.66611 2.06717 2.07086 2.06995 1.84888 1.84392 2.04247 2.10381 2.10153 2.07573 2.03933 1.92199 2.22477 2.13642 1.93144 2.22496 2.12678 2.10313 2.10492 2.07513 2.03804 2.14777 2.09738 2.03614 2.11938 2.12767 1.87854 1.90600 1.90603 1.89864 1.89844 1.97384 2.12585 2.08189 2.07544 2.11312 2.13614 2.03392 2.17261 2.05295 2.05704 2.16035 2.13116 1.99146 2.07605 2.13096 2.07523 2.07928 2.08242 2.12145 2.15786 2.02019 2.10510 2.15655 2.01887 2.10776 0.00296 -3.13860 -0.00392 -2.06231 2.05426 -0.00167 3.13943 0.00344 2.06658 -2.05964 -3.08699 -0.01602 -3.13734 0.00420 0.06623 -3.09721 -3.00578 0.11397 -0.01370 3.11968 0.00778 -3.13203 -0.00082 3.14123 3.14073 -0.00040 -3.14136 0.00142 0.00027 -3.14013 -3.14080 0.00035 0.00026 3.14141 -0.00003 3.14041 -3.14045 0.00000 -0.00010 -3.14058 3.14034 -0.00014 -0.00735 3.13428 3.13540 -0.00615 -0.00002 3.14047 -3.14116 -0.00068 -2.70637 0.45665 0.39775 -2.72241 3.12207 0.02776 0.01803 -3.07628 -3.13012 0.00247 -0.02347 3.10913 0.00074 -3.13226 3.09658 -0.03642 0.01092 -3.13254 -3.12147 0.01826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.003172 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.356985e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 20 7 12 8 12 16 5 14 16 27 19 20 8 10 11 10 13 14 21 13 22 23 24 25 26 16 17 18 19 28 20 29 30 31 1.4163 1.4842 1.4105 1.4923 1.2596 1.384 1.3188 1.405 1.0314 1.3657 1.3689 1.4175 1.3886 1.3969 1.4344 1.4231 1.4641 1.0924 1.4186 1.0924 1.1032 1.1032 1.0962 1.1101 1.5113 1.4192 1.4171 1.4139 1.0962 1.4108 1.0939 1.0958 1.0954 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 8 5 4 4 16 19 1 1 8 2 2 7 10 10 13 7 7 9 8 8 13 1 1 1 2 2 23 9 9 11 4 4 9 16 16 17 3 3 5 15 15 19 15 15 20 6 6 17 6 6 18 1 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 12 12 14 16 27 27 20 8 10 10 7 11 11 13 14 14 9 21 21 13 22 22 2 23 24 23 24 24 11 25 25 9 26 26 17 18 18 5 15 15 19 28 28 20 29 29 17 30 30 18 31 31 105.9342 105.6421 117.0112 120.5355 120.4077 118.9369 116.8456 110.1199 127.469 122.4111 110.668 127.4831 121.8489 120.5013 120.6067 118.892 116.7708 123.0557 120.1735 116.6651 121.4284 121.9064 107.6355 109.2141 109.2159 108.781 108.7692 113.0801 121.8029 119.2818 118.9153 121.0748 122.4004 116.5247 124.477 117.6231 117.8656 123.7954 122.0954 114.0967 118.9421 122.0947 118.9092 119.1327 119.3132 121.5522 123.6396 115.7444 120.6139 123.5595 115.6745 120.7659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 7 7 7 12 12 8 8 8 14 14 5 5 4 4 27 27 20 20 19 19 1 1 10 10 1 1 8 8 2 2 7 7 13 13 14 14 10 10 14 14 10 10 13 13 8 8 22 22 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 7 7 12 12 12 8 8 12 12 12 5 5 14 14 16 16 16 16 19 19 20 20 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 10 2 23 24 7 11 1 23 24 16 27 9 26 3 15 3 15 17 30 18 31 2 11 2 11 9 21 9 21 13 22 13 22 7 21 7 21 11 25 11 25 4 26 4 26 9 25 9 25 3 5 3 5 19 28 19 28 20 29 20 29 6 30 6 30 6 31 6 0.1399 -179.8491 -0.182 -118.1222 117.7451 -0.0736 179.8944 0.1572 118.3769 -118.0582 -176.8947 -0.9185 -179.7104 0.1659 3.7708 -177.4938 -172.2639 6.4715 -0.7624 178.714 0.4476 -179.4672 -0.0426 179.9873 179.9471 -0.023 -180.0069 0.0851 0.0053 -179.9027 -179.945 0.0199 0.0197 179.9846 0.0139 179.9247 -179.9089 0.0019 -0.0167 -179.9383 179.9074 -0.0142 -0.4917 179.6251 179.5843 -0.2989 -0.0003 179.9216 -179.9651 -0.0432 -155.0107 26.2298 22.8087 -155.9508 178.8574 1.5609 1.0428 -176.2537 -179.2989 0.2025 -1.3321 178.1693 0.0139 -179.4381 177.3976 -2.0544 0.6064 -179.4829 -178.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373752 0.000000 6.757763 8.460649 0.000000 5.234734 6.341107 2.770161 0.000000 6.583093 7.694765 2.332952 1.369623 0.000000 11.459363 12.706572 5.073409 6.369268 5.012085 0.000000 1.389253 2.306278 6.161118 4.203355 5.572976 10.554730 0.000000 2.305343 1.387465 7.318601 5.038406 6.373657 11.382641 1.427792 0.000000 3.711809 4.136158 5.005373 2.399825 3.664772 8.649082 2.373732 2.765271 0.000000 2.482122 3.610043 4.873607 2.834247 4.203334 9.180405 1.374326 2.454875 1.422732 0.000000 3.609880 2.485323 7.435453 4.858311 6.079702 10.996522 2.452417 1.376953 2.461965 2.891182 0.000000 1.464804 1.467250 8.182456 6.461886 7.829444 12.779220 2.280874 2.280104 4.594130 3.629409 3.632478 0.000000 4.128343 3.704569 6.353419 3.651485 4.778254 9.627443 2.755903 2.367991 1.400686 2.461137 1.412516 4.586723 0.000000 4.989794 5.613020 4.074595 1.306077 2.309017 7.216902 3.741303 4.240966 1.476944 2.517780 3.789337 6.009199 2.469249 0.000000 8.672550 10.017862 2.406325 3.693834 2.413081 2.799218 7.815334 8.730822 6.064001 6.444371 8.491630 10.012270 7.187906 4.719701 0.000000 7.181646 8.615533 1.202810 2.401402 1.427946 4.307037 6.374892 7.367649 4.799084 5.014631 7.259341 8.539910 6.035934 3.598867 1.508253 0.000000 9.442417 10.750875 3.279986 4.511591 3.260904 2.426173 8.579174 9.461547 6.800886 7.222526 9.181189 10.767337 7.868264 5.450336 1.397652 2.515958 0.000000 9.445619 10.751132 3.279742 4.511746 3.261179 2.426182 8.581097 9.461547 6.801126 7.224979 9.179473 10.769338 7.866418 5.450690 1.397612 2.515919 2.422748 0.000000 10.826920 12.089627 4.545459 5.810989 4.496428 1.357732 9.938086 10.779688 8.077658 8.574692 10.426328 12.144742 9.077984 6.676227 2.403836 3.793720 1.406126 2.761119 0.000000 10.829651 12.089892 4.545322 5.811143 4.496655 1.357681 9.939727 10.779732 8.077893 8.576722 10.424917 12.146493 9.076485 6.676544 2.403833 3.793727 2.761103 1.406177 2.330606 0.000000 2.819531 4.472814 4.019053 2.543012 3.831259 8.641881 2.167148 3.457284 2.198379 1.092130 3.983297 4.190464 3.453312 2.761452 5.853116 4.363266 6.655800 6.660265 8.030493 8.034096 0.000000 4.466155 2.817134 8.451831 5.809955 6.964680 11.788112 3.448273 2.161257 3.448137 3.977210 1.086031 4.188456 2.186627 4.655690 9.374505 8.206309 10.032285 10.029447 11.233870 11.231475 5.069319 0.000000 2.083533 2.084313 8.672158 7.051438 8.405667 13.314796 2.982864 2.981521 5.246659 4.266590 4.269124 1.097883 5.239120 6.635684 10.547179 9.072200 11.198368 11.401209 12.591400 12.765354 4.753917 4.751534 0.000000 2.083541 2.084322 8.667717 7.049499 8.404022 13.313050 2.982706 2.981369 5.246446 4.266395 4.268932 1.097888 5.238908 6.635509 10.544749 9.069185 11.396831 11.198357 12.761566 12.591454 4.753644 4.751343 1.871591 0.000000 5.216743 4.613108 6.737501 3.967666 4.866217 9.449977 3.845592 3.351415 2.162794 3.445714 2.149437 5.614464 1.089717 2.667914 7.211098 6.232751 7.831476 7.828039 8.942450 8.939593 4.351273 2.490347 6.245945 6.245704 0.000000 5.882144 6.169438 4.770996 2.145024 2.638094 7.116514 4.558112 4.782890 2.184567 3.471001 4.028662 6.764144 2.616376 1.100554 4.899086 4.057866 5.535803 5.536349 6.627644 6.628118 3.843415 4.701017 7.394099 7.395394 2.341720 0.000000 7.296469 8.165005 3.228976 2.101487 1.027674 4.704785 6.176465 6.800569 4.035559 4.842136 6.305439 8.456494 4.925305 2.564116 2.523561 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1.511289 0.000000 9.567477 10.620739 3.697847 4.305385 2.943428 2.450177 8.535777 9.246426 6.467421 7.161822 8.770975 10.827968 7.387639 5.026933 1.419180 2.593510 0.000000 9.769695 11.237377 2.880427 4.893028 3.698704 2.449397 8.983327 9.948600 7.296051 7.611057 9.752864 11.162911 8.463506 5.984225 1.417061 2.505588 2.429418 0.000000 10.977299 12.018601 4.844153 5.709546 4.337461 1.365659 9.946095 10.637655 7.851634 8.571937 10.116695 12.240399 8.719087 6.400581 2.440321 3.862695 1.413879 2.765861 0.000000 11.144197 12.541762 4.277685 6.144189 4.858084 1.368881 10.314354 11.225688 8.516692 8.932722 10.941589 12.522825 9.608040 7.143802 2.438268 3.804959 2.767471 1.410843 2.329652 0.000000 2.853716 4.510964 4.225293 2.569943 3.897924 8.864274 2.185518 3.463004 2.196836 1.092394 3.991189 4.240066 3.468769 2.747104 6.011403 4.520454 6.764922 6.933325 8.166232 8.298147 0.000000 4.498451 2.831018 8.594006 5.866498 6.989839 11.916589 3.454214 2.176222 3.479387 3.991244 1.092404 4.226106 2.200930 4.686364 9.423854 8.263974 9.545921 10.660440 10.853314 11.803010 5.083567 0.000000 2.120782 2.122315 8.985588 7.171829 8.545545 13.603305 3.045937 3.040981 5.348571 4.344785 4.348271 1.103193 5.336217 6.722796 10.777089 9.310947 11.373924 11.747523 12.786869 13.104437 4.834144 4.813798 0.000000 2.120834 2.122193 8.945577 7.168507 8.542498 13.613826 3.043275 3.038606 5.344064 4.340993 4.345078 1.103232 5.332017 6.717310 10.776152 9.296605 11.472885 11.659237 12.877222 13.033618 4.829984 4.810970 1.840757 0.000000 5.278359 4.669386 6.809111 4.002074 4.848446 9.523811 3.878299 3.392341 2.180059 3.467919 2.172099 5.690183 1.096182 2.686400 7.194677 6.220323 7.167449 8.485572 8.423570 9.522554 4.366164 2.526249 6.353316 6.348557 0.000000 5.944631 6.245600 4.745462 2.130841 2.559334 7.161109 4.601001 4.836294 2.197163 3.492891 4.077160 6.849227 2.659425 1.110134 4.823571 3.961956 4.814198 6.131276 6.101587 7.142099 3.843503 4.768789 7.514624 7.507413 2.384130 0.000000 7.340060 8.173982 3.250646 2.103377 1.031361 4.887882 6.185964 6.780124 3.984460 4.846273 6.252027 8.501536 4.862672 2.521243 2.568824 2.107089 2.581361 3.906356 3.910708 4.848849 4.669287 7.032198 9.131744 9.124763 4.687017 2.303165 0.000000 9.170775 10.038115 4.068378 3.970707 2.723443 3.418331 8.058603 8.652153 5.894058 6.722869 8.079635 10.354642 6.690111 4.467890 2.206533 2.874806 1.096174 3.442390 2.167747 3.861110 6.462965 8.796467 10.871780 11.059571 6.390431 4.118812 2.140904 0.000000 9.495538 11.128386 2.570584 4.997076 4.006278 3.435696 8.838478 9.902631 7.381331 7.506320 9.847401 10.924358 8.633996 6.188059 2.173145 2.681154 3.423343 1.093914 3.859468 2.191417 6.724566 10.806065 11.515582 11.351709 8.779549 6.501652 4.434007 4.357582 0.000000 11.634454 12.520084 5.820222 6.375370 5.036987 2.089490 10.538517 11.126453 8.354639 9.189806 10.499323 12.840319 9.093066 6.908346 3.441373 4.770919 2.185859 3.861121 1.095842 3.305633 8.876750 11.159856 13.366921 13.518754 8.686985 6.466064 4.454265 2.502139 4.954406 0.000000 11.916937 13.408380 4.964301 7.062637 5.826419 2.091147 11.155599 12.117577 9.449825 9.786906 11.888728 13.320569 10.576062 8.108714 3.439328 4.688269 3.862301 2.184330 3.304145 1.095355 9.094829 12.769656 13.909183 13.785366 10.524433 8.153123 5.877659 4.955064 2.543641 4.173158 0.000000 1.3274776 0.0999676 0.0935796 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= 207 207 208 208 208 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 7966 LenP2D= 25819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.08D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -928.490808075504 -928.355318360981 0.135489714523 -928.685655100903 -0.330336739923 -928.720522860295 -0.034867759392 -928.758030516731 -0.037507656436 -928.764223066140 -0.006192549409 -928.764886886580 -0.000663820440 -928.764921172138 -0.000034285558 -928.764930055067 -0.000008882928 -928.764949686486 -0.000019631419 -928.764948716272 0.000000970214 -928.764950018350 -0.000001302078 -928.764950006913 0.000000011437 -928.764950026709 -0.000000019797 -928.764950027375 -0.000000000666 -928.764950027456 -0.000000000081 -928.764950027422 0.000000000034 -928.764950027 17 9.253143024068e+02 -4.835378190522e+03 1.647419476884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10189469e+00 -1.35275933e+00 6.20861001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002538135 0.013588099 -0.006003769 0.013913558 -0.006622631 0.003136548 0.022453498 0.066313693 -0.029130888 0.001038585 0.003353253 -0.001439650 -0.006371275 0.010021471 -0.004535912 -0.012034994 -0.003010633 0.001183907 0.003672506 -0.013687226 0.006048046 -0.010428736 0.010019534 -0.004564883 -0.020553400 -0.001051632 0.000135106 -0.005329366 0.006126430 -0.002795734 -0.001150536 -0.008173009 0.003537947 0.005479256 0.005059552 -0.002109229 0.005036753 -0.009836257 0.004434423 0.018392464 0.002477368 -0.000814603 0.014547281 0.004328155 -0.001640253 -0.015337030 -0.071629038 0.031598903 -0.005486014 0.002382055 0.008416773 -0.005260728 -0.004713864 -0.007549648 -0.003031548 0.001195755 0.005095363 -0.002829268 -0.003029328 -0.004460842 -0.001357325 -0.001202188 0.000514007 0.003225769 -0.002593257 0.001177003 0.006059317 0.003855908 -0.002597134 0.006035140 0.004591044 -0.000918050 -0.003210879 -0.003238245 0.001388814 -0.006070951 -0.003395934 0.001369209 -0.003093055 -0.002105053 0.000883250 0.001561918 0.001735440 0.002789631 0.001648726 -0.000884312 -0.003111873 0.000525201 -0.000341832 -0.000925549 0.000493267 0.000466680 0.000889086 0.071629038 0.012821498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.779485109975 -928.779539965117 -0.000054855142 -928.779537669179 0.000002295938 -928.779540418254 -0.000002749075 -928.779540433017 -0.000000014762 -928.779540450602 -0.000000017586 -928.779540451045 -0.000000000443 -928.779540451126 -0.000000000081 -928.779540451160 -0.000000000033 -928.779540451 9 9.245517619114e+02 -4.807788112229e+03 1.634035259988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825902 -18.821193 -18.750649 -14.079413 -14.053268 -14.014001 -10.028548 -10.020651 -9.985932 -9.983077 -9.958383 -9.953137 -9.952176 -9.949788 -9.940188 -9.936607 -9.929919 -9.929683 -9.927744 -9.922321 -1.041852 -0.978002 -0.958797 -0.932167 -0.878768 -0.812038 -0.791601 -0.754477 -0.714832 -0.708624 -0.701532 -0.648708 -0.620384 -0.594476 -0.585312 -0.578288 -0.563952 -0.552461 -0.512805 -0.493517 -0.482560 -0.472495 -0.467050 -0.453294 -0.450670 -0.438475 -0.410680 -0.410248 -0.403832 -0.398843 -0.397118 -0.379453 -0.375384 -0.368667 -0.363007 -0.358339 -0.340335 -0.333528 -0.328684 -0.327950 -0.323369 -0.297294 -0.271049 -0.257117 -0.248319 -0.247325 -0.220617 -0.219952 -0.213319 -0.191757 -0.107567 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85925 0.95453 0.90875 0.95608 1.23075 1.21963 0.16942 0.41693 0.41265 1.13242 0.85925 0.95499 0.90849 1.07630 1.17289 1.15554 0.31048 0.34922 0.33692 1.13255 0.85914 0.97911 0.85587 1.31430 1.02700 1.02613 0.43371 0.31170 0.27751 1.15989 0.83010 0.90056 0.78347 0.82970 1.00888 1.02575 -0.05237 0.23416 0.22227 1.15922 0.83104 0.83462 0.73217 0.91253 1.09208 1.07915 0.12100 0.33352 0.31446 1.15983 0.83029 0.89742 0.74477 1.15383 0.82173 0.92772 0.27371 0.26571 -0.07357 1.17439 0.81391 0.77284 0.31310 0.93933 0.81121 0.81195 -0.08405 0.12068 0.10533 1.17440 0.81396 0.77572 0.31286 0.74894 0.89899 0.90970 0.01189 0.09546 0.08237 1.17435 0.81402 0.75690 0.40634 0.89832 0.85034 0.85947 -0.13145 -0.04521 -0.08821 1.17429 0.81405 0.74497 0.58978 0.91069 0.85655 0.87106 0.12440 0.19839 0.19788 1.17432 0.81416 0.74676 0.53704 0.92390 0.85113 0.86228 0.06719 0.17865 0.17416 1.17463 0.81398 0.77830 0.62122 0.76642 0.87871 0.84619 0.05532 0.13996 0.12752 1.17438 0.81410 0.74973 0.55877 0.90956 0.84487 0.85544 0.10416 0.19673 0.18099 1.17437 0.81409 0.76646 0.52162 0.91620 0.83982 0.84496 0.06470 0.22652 0.21897 1.17440 0.81396 0.76071 0.43448 0.90406 0.77140 0.91728 -0.06435 0.20018 -0.18857 1.17450 0.81406 0.79018 0.22121 0.89497 0.79039 0.81251 0.10874 0.11711 0.09171 1.17437 0.81404 0.75096 0.55554 0.92674 0.77350 0.91891 0.07970 0.23562 0.08095 1.17439 0.81401 0.75615 0.56406 0.91381 0.75462 0.94374 -0.02437 0.20759 0.17878 1.17444 0.81417 0.76922 0.49445 0.89514 0.76142 0.92205 0.14421 0.21542 0.13713 1.17444 0.81418 0.77027 0.49694 0.94072 0.75237 0.88483 0.16329 0.21620 0.10875 0.50420 0.19078 0.51054 0.23450 0.51398 0.24387 0.51398 0.24389 0.51461 0.25692 0.51340 0.27803 0.49385 0.21793 0.51436 0.26301 0.50751 0.21946 0.51562 0.24021 0.51532 0.23657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.260397 -0.256502 -0.217020 0.057586 -0.409797 -0.001445 0.221294 0.175713 0.505123 -0.482058 -0.329578 -0.202253 -0.388723 -0.387709 0.276448 0.184623 -0.310310 -0.282775 -0.327659 -0.321996 0.305019 0.254956 0.242148 0.242124 0.228463 0.208565 0.288222 0.222630 0.273030 0.244170 0.248105 0.00000 1.27423758e+00 -1.05139847e+00 1.24874882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2388 -2.6724 3.1740 5.2636 -114.8474 -115.7631 -109.9732 5.2897 -4.2842 -2.8709 -1.3195 -2.2352 3.5547 5.2897 -4.2842 -2.8709 306.0959 19.6948 38.0079 25.2660 66.6482 -60.2610 -20.1022 -11.5772 25.0198 -8.1545 -13714.1967 -479.2247 -749.4161 15.1337 -246.8259 -134.8312 199.5227 -170.2912 189.9253 -2216.2087 -1992.1163 -203.1082 -33.5786 -44.1372 -62.9583 0 -928.7795405 6.45E-9 4.095E-5 -0.9809909,-1.6618301,2.642821,3.9327557,-3.1852319,-2.1344804 C01 [X(C14H11N3O3)] 1.2742376 -1.0513985 1.2487488 @ -0.000073321 0.000011830 0.000022235 0.000015283 0.000090821 -0.000068054 0.000030743 -0.000028415 0.000028289 0.000033991 -0.000116811 0.000066112 0.000053155 0.000036460 -0.000023498 0.000019098 -0.000014063 0.000017381 0.000051007 -0.000001636 -0.000003244 -0.000099441 -0.000016568 0.000005943 -0.000056450 -0.000046258 -0.000016835 0.000014964 -0.000016582 -0.000027448 0.000031061 0.000005481 0.000000228 0.000095032 -0.000076505 0.000082320 -0.000007336 -0.000016730 -0.000009289 -0.000001291 0.000182511 0.000053791 -0.000025019 0.000067595 -0.000024422 0.000007929 -0.000026413 -0.000023748 -0.000017601 -0.000048420 0.000032029 0.000024643 -0.000031994 0.000009055 -0.000031004 0.000080693 0.000016983 0.000008336 -0.000025498 -0.000016936 -0.000001532 0.000004975 0.000007103 -0.000009365 0.000007307 -0.000004914 -0.000011177 0.000004071 0.000001712 -0.000011425 -0.000016724 -0.000018659 0.000009765 0.000009306 -0.000009977 -0.000011778 -0.000024051 -0.000056468 0.000004021 0.000002043 -0.000022543 -0.000027143 0.000003744 -0.000026436 -0.000013180 0.000023474 0.000010293 0.000009841 -0.000030213 -0.000001515 -0.000011807 0.000006570 0.000000510 258.16809999999987 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000240743 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31995.inp" -scrdir="/scratch/" chk=000240743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000052 0.115527 0.030251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.648177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.4215637273 222 524 222 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402532 0.000000 7.008439 8.688995 0.000000 5.305774 6.420276 2.813476 0.000000 6.680048 7.773354 2.351414 1.384019 0.000000 11.713432 12.921450 5.112585 6.516078 5.149107 0.000000 1.416327 2.325971 6.374864 4.260638 5.642236 10.769962 0.000000 2.323008 1.410520 7.500293 5.090106 6.420176 11.561200 1.417467 0.000000 3.764546 4.191943 5.115819 2.423997 3.673077 8.787267 2.404227 2.795749 0.000000 2.515392 3.644709 5.059027 2.877015 4.260480 9.382002 1.388640 2.459179 1.434430 0.000000 3.648488 2.517694 7.577769 4.903603 6.100227 11.131344 2.459692 1.396868 2.483042 2.898899 0.000000 1.484234 1.492347 8.444898 6.551382 7.935393 13.037279 2.315850 2.313394 4.663898 3.676785 3.683878 0.000000 4.183052 3.749792 6.469772 3.696581 4.788984 9.749028 2.782222 2.396341 1.423060 2.480891 1.418649 4.652869 0.000000 5.024753 5.655743 4.124104 1.318770 2.304896 7.351650 3.757557 4.259152 1.464057 2.517844 3.804055 6.062598 2.486329 0.000000 8.863605 10.164035 2.427639 3.746581 2.447796 2.859115 7.961588 8.835466 6.115605 6.573729 8.547408 10.205754 7.223845 4.747369 0.000000 7.374057 8.768302 1.259585 2.421838 1.404960 4.368495 6.523380 7.476345 4.844810 5.142553 7.320933 8.736862 6.073747 3.599555 1.511290 0.000000 9.567477 10.620738 3.697846 4.305384 2.943428 2.450177 8.535777 9.246426 6.467421 7.161821 8.770974 10.827968 7.387639 5.026933 1.419180 2.593510 0.000000 9.769696 11.237376 2.880426 4.893028 3.698704 2.449397 8.983327 9.948600 7.296051 7.611057 9.752864 11.162911 8.463506 5.984226 1.417061 2.505589 2.429418 0.000000 10.977299 12.018600 4.844153 5.709546 4.337461 1.365659 9.946095 10.637654 7.851633 8.571937 10.116695 12.240399 8.719087 6.400581 2.440321 3.862696 1.413879 2.765861 0.000000 11.144197 12.541761 4.277685 6.144189 4.858084 1.368881 10.314354 11.225687 8.516692 8.932722 10.941589 12.522825 9.608040 7.143802 2.438267 3.804960 2.767471 1.410843 2.329651 0.000000 2.853717 4.510964 4.225293 2.569943 3.897923 8.864274 2.185518 3.463004 2.196836 1.092395 3.991189 4.240066 3.468768 2.747104 6.011403 4.520453 6.764922 6.933325 8.166232 8.298147 0.000000 4.498450 2.831017 8.594006 5.866498 6.989838 11.916588 3.454214 2.176222 3.479386 3.991243 1.092404 4.226106 2.200929 4.686363 9.423854 8.263973 9.545921 10.660440 10.853313 11.803010 5.083567 0.000000 2.120782 2.122316 8.985589 7.171829 8.545545 13.603305 3.045937 3.040981 5.348571 4.344786 4.348271 1.103193 5.336217 6.722797 10.777090 9.310947 11.373924 11.747524 12.786869 13.104437 4.834144 4.813798 0.000000 2.120834 2.122193 8.945577 7.168507 8.542498 13.613826 3.043274 3.038606 5.344064 4.340993 4.345078 1.103231 5.332017 6.717310 10.776152 9.296605 11.472884 11.659237 12.877222 13.033618 4.829984 4.810970 1.840758 0.000000 5.278359 4.669385 6.809111 4.002075 4.848446 9.523811 3.878299 3.392341 2.180059 3.467918 2.172099 5.690183 1.096182 2.686400 7.194678 6.220322 7.167449 8.485572 8.423570 9.522554 4.366164 2.526249 6.353316 6.348556 0.000000 5.944631 6.245599 4.745462 2.130841 2.559334 7.161108 4.601001 4.836294 2.197163 3.492890 4.077160 6.849227 2.659425 1.110133 4.823571 3.961955 4.814197 6.131276 6.101587 7.142099 3.843502 4.768789 7.514624 7.507413 2.384130 0.000000 7.340060 8.173981 3.250646 2.103377 1.031361 4.887882 6.185964 6.780124 3.984459 4.846272 6.252026 8.501536 4.862672 2.521242 2.568825 2.107089 2.581361 3.906357 3.910708 4.848849 4.669286 7.032197 9.131744 9.124763 4.687017 2.303164 0.000000 9.170775 10.038115 4.068378 3.970707 2.723443 3.418332 8.058604 8.652152 5.894058 6.722869 8.079635 10.354642 6.690111 4.467891 2.206533 2.874806 1.096174 3.442390 2.167747 3.861110 6.462964 8.796466 10.871780 11.059571 6.390431 4.118812 2.140905 0.000000 9.495539 11.128386 2.570584 4.997076 4.006279 3.435696 8.838479 9.902631 7.381332 7.506321 9.847402 10.924359 8.633997 6.188060 2.173145 2.681155 3.423343 1.093914 3.859468 2.191417 6.724566 10.806065 11.515583 11.351709 8.779549 6.501653 4.434008 4.357582 0.000000 11.634454 12.520083 5.820222 6.375370 5.036988 2.089490 10.538517 11.126453 8.354639 9.189806 10.499323 12.840320 9.093066 6.908346 3.441373 4.770919 2.185859 3.861121 1.095842 3.305633 8.876749 11.159855 13.366921 13.518754 8.686984 6.466064 4.454265 2.502140 4.954406 0.000000 11.916938 13.408380 4.964301 7.062637 5.826420 2.091147 11.155599 12.117577 9.449825 9.786906 11.888728 13.320569 10.576062 8.108714 3.439328 4.688270 3.862302 2.184330 3.304145 1.095355 9.094829 12.769656 13.909184 13.785367 10.524433 8.153123 5.877659 4.955064 2.543641 4.173158 0.000000 C14H11N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:13,11,17,18,19,20,10,14,12,9,15,8,7,16,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:31OOO1N2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1;s2s7;;s7s9;s8;s1s2;s9s11;s4s9;;s3s5s15;s15;s15;s6s17;s6s18;s10;s11;s12;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3274776 0.0999676 0.0935796 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= 10153 NPrTT= 53103 LenC2= 7966 LenP2D= 25819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.08D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -928.508626486888 -928.558517561388 -0.049891074500 -928.649696449510 -0.091178888121 -927.982675976049 0.667020473461 -928.724398453038 -0.741722476989 -928.764108396193 -0.039709943155 -928.778141638132 -0.014033241939 -928.779218191726 -0.001076553594 -928.779400634930 -0.000182443204 -928.779417707181 -0.000017072251 -928.779532039488 -0.000114332307 -928.779530600080 0.000001439408 -928.779532494374 -0.000001894294 -928.779532476986 0.000000017388 -928.779532528532 -0.000000051545 -928.779532533741 -0.000000005209 -928.779532533894 -0.000000000154 -928.779532533915 -0.000000000021 -928.779532533895 0.000000000020 -928.779532534 19 9.245517573067e+02 -4.807788218465e+03 1.634035364897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922020. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 1.35D+03 2.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 4.75D+02 6.90D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.85D+00 1.09D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 2.72D-03 6.23D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 5.43D-07 6.43D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 3.75D-11 6.20D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 4.64D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.337 -8.120 183.126 -3.052 4.645 80.965 722.056 -52.852 434.312 -4.462 10.043 128.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.400S 2018-01-22T08:21:48.000+01:00 -18.82591 -18.82119 -18.75064 -14.07941 -14.05327 -14.01399 -10.02855 -10.02065 -9.98593 -9.98308 -9.95838 -9.95313 -9.95217 -9.94978 -9.94018 -9.93661 -9.92992 -9.92969 -9.92775 -9.92233 -1.04185 -0.97800 -0.95880 -0.93216 -0.87876 -0.81204 -0.79160 -0.75447 -0.71483 -0.70862 -0.70153 -0.64871 -0.62038 -0.59447 -0.58531 -0.57829 -0.56395 -0.55246 -0.51280 -0.49351 -0.48256 -0.47250 -0.46705 -0.45329 -0.45067 -0.43847 -0.41068 -0.41025 -0.40383 -0.39884 -0.39712 -0.37945 -0.37538 -0.36866 -0.36300 -0.35834 -0.34033 -0.33353 -0.32869 -0.32795 -0.32337 -0.29729 -0.27105 -0.25711 -0.24832 -0.24733 -0.22062 -0.21995 -0.21331 -0.19176 -0.10756 -0.08082 -0.06637 -0.04790 -0.01396 0.00017 0.01452 0.03073 0.04158 0.06260 0.07200 0.07929 0.09237 0.09448 0.09652 0.11207 0.11881 0.13054 0.13791 0.13989 0.14468 0.15139 0.16886 0.16932 0.17823 0.18076 0.19053 0.19144 0.21270 0.22232 0.22421 0.23134 0.23529 0.24290 0.25029 0.25710 0.26547 0.26834 0.27064 0.27724 0.28448 0.28916 0.30306 0.30822 0.31206 0.31779 0.32635 0.33395 0.34207 0.34645 0.35183 0.35794 0.36212 0.36803 0.37153 0.37900 0.38529 0.39105 0.39442 0.40118 0.40597 0.40844 0.41358 0.42190 0.42792 0.43282 0.44034 0.44363 0.44772 0.46055 0.48582 0.48936 0.50668 0.52351 0.53855 0.55202 0.56024 0.57891 0.58887 0.60093 0.60243 0.60559 0.61902 0.63200 0.63354 0.64486 0.66181 0.66788 0.71734 0.73005 0.74162 0.74794 0.75373 0.77820 0.80103 0.80741 0.81528 0.82425 0.83570 0.84754 0.86136 0.91449 0.91629 0.92324 0.92881 0.93649 0.95097 0.96872 0.97316 1.01416 1.02761 1.04852 1.05044 1.06582 1.06944 1.09659 1.12429 1.13928 1.15353 1.16002 1.19570 1.21160 1.27694 1.29931 1.32749 1.36903 1.41011 1.47184 1.52938 1.67607 1.72910 1.74510 22.24918 22.27583 22.44240 22.49231 22.49407 22.49615 22.54595 22.56948 22.58324 22.64380 22.64877 22.69488 22.70075 22.75876 31.41735 31.49255 31.52719 41.51572 41.53031 41.54232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.260418 -0.256505 -0.216988 0.057596 -0.409791 -0.001516 0.221319 0.175667 0.505104 -0.481962 -0.329502 -0.202312 -0.388748 -0.387666 0.276460 0.184556 -0.310376 -0.282753 -0.327597 -0.321966 0.305011 0.254930 0.242159 0.242155 0.228468 0.208518 0.288222 0.222628 0.273014 0.244163 0.248130 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 O O O N N N C C C C C C C C C C C C C C -0.260418 -0.256505 -0.216988 0.057596 -0.121569 -0.001516 0.221319 0.175667 0.505104 -0.176950 -0.074572 0.282002 -0.160280 -0.179149 0.276460 0.184556 -0.087748 -0.009739 -0.083434 -0.073836 0.00000 -1.27767109e+00 1.62003556e+00 -1.79455415e-01 4.07336543e+02 -8.11974377e+00 1.83126008e+02 -3.05204193e+00 4.64537771e+00 8.09646022e+01 -5.5495 -0.0011 -0.0010 -0.0005 3.5453 4.5833 14.7141 23.0244 33.3226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6810 23.0057 33.2846 38.6555 59.1388 99.6832 111.4009 172.6386 208.2121 214.9014 216.3281 235.6044 291.0348 349.5396 365.5888 369.9326 380.5433 418.6489 439.2984 478.8274 501.5255 574.0892 607.0647 617.1832 628.8477 659.5939 668.8500 680.9447 688.7930 723.8830 752.6573 764.0281 790.2071 809.1787 836.7182 840.1459 876.0071 890.3777 907.2309 924.7171 941.2132 945.9946 957.3546 965.6426 979.5151 987.6287 1025.5276 1061.3574 1062.9722 1065.8336 1086.5289 1119.4113 1120.0226 1142.4769 1196.6701 1219.1031 1242.8504 1256.4515 1264.1834 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