Gaussian 09 GINC-KIMIK2029 CBGUSER 000094756 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31724.inp" -scrdir="/scratch/" chk=000094756.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094756 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 28 5 5 10 11 8 7 9 11 8 19 12 13 20 14 15 21 13 22 23 16 24 17 25 18 26 18 27 1.3612 0.9727 1.2547 1.2548 1.4053 1.3049 1.4201 1.3948 1.3949 1.4543 1.395 1.0874 1.3949 1.3949 1.0869 1.3916 1.3914 1.1065 1.3948 1.087 1.0862 1.3949 1.0866 1.3948 1.0868 1.3948 1.0867 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 2 2 3 7 7 9 6 6 8 5 5 7 6 6 13 4 4 14 4 4 6 8 8 13 9 9 12 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 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 15 15 15 16 16 16 17 17 17 18 18 18 28 11 3 8 8 9 11 11 8 19 19 7 12 12 13 20 20 14 15 15 6 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 108.8864 116.619 122.0429 118.9786 118.9785 120.0014 120.0181 119.9804 120.0061 119.5922 120.4017 120.0351 119.9742 119.9907 119.9928 120.8649 119.1423 119.7524 119.7632 120.4843 122.8037 120.375 116.8214 119.9976 122.038 117.9644 120.0115 119.975 120.0136 119.7603 120.7166 119.523 119.7554 120.72 119.5246 119.9927 119.2886 120.7187 120.0055 119.6595 120.335 120.0188 119.9794 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 11 11 10 10 2 2 3 3 9 9 11 11 7 7 11 11 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 4 4 15 15 4 4 14 14 8 8 22 22 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 27 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 10 10 11 11 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 14 15 6 21 7 12 7 12 8 19 8 19 13 20 13 20 4 21 4 21 5 12 5 12 13 22 13 22 12 23 12 23 16 24 16 24 17 25 17 25 9 23 9 23 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 16 -0.0634 -179.9639 89.9993 -90.0448 179.9456 -0.0274 179.8966 -0.0149 -0.11 179.9785 -0.0095 -179.9828 -179.9943 0.0324 -0.0095 -179.9998 179.9753 -0.015 -0.0785 179.8954 179.9367 -0.0894 -179.8925 0.019 0.0806 179.992 179.902 -0.0775 -0.0095 -179.989 0.019 -179.9946 -179.9906 -0.0041 179.9725 0.0129 0.0169 -179.9427 -179.9585 -0.0196 -0.0029 179.936 -0.0095 -179.9959 179.9709 -0.0156 -0.0106 -179.9818 179.9495 -0.0217 -0.0174 179.96 -179.9571 0.0204 -179.9102 -0.0097 0.0606 179.9611 179.9243 0.0237 -0.053 -179.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6937 LenP2D= 22924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.01365 0.01422 0.01879 0.01916 0.01947 0.02087 0.02145 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02173 0.02178 0.02185 0.02194 0.02248 0.02369 0.03562 0.09673 0.13294 0.15251 0.15795 0.15993 0.16000 0.16001 0.16003 0.16037 0.16072 0.16440 0.19852 0.21408 0.21969 0.22250 0.22950 0.23468 0.23688 0.24725 0.24734 0.24985 0.24990 0.25072 0.26883 0.28110 0.33101 0.34497 0.35121 0.35145 0.35182 0.35192 0.35211 0.35219 0.35271 0.36003 0.38213 0.42300 0.42406 0.42738 0.42930 0.44689 0.45690 0.46304 0.46503 0.46519 0.46645 0.46983 0.50173 0.51684 0.52658 0.56899 0.67952 0.71598 0.81371 RFO step: Lambda=-1.43030178D-06. 1 2 3 0.00281826 0.00000830 0.00000000 0.00000238 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64936 1.86985 2.44057 2.43642 2.67916 2.47677 2.81383 2.68481 2.68836 2.78534 2.65395 2.06543 2.67464 2.66886 2.07287 2.68675 2.70068 2.09818 2.66341 2.06511 2.06834 2.65878 2.06764 2.65270 2.07102 2.67850 2.07387 2.67756 2.06710 1.94023 2.14484 2.16481 2.05614 2.06223 2.07857 2.11102 2.09359 2.07397 2.09118 2.11804 2.07415 2.06745 2.14159 2.11060 2.08185 2.09073 2.03066 2.18474 2.06727 2.11570 2.15215 2.01509 2.06188 2.08798 2.13332 2.09975 2.09430 2.08913 2.11408 2.05795 2.11113 2.10848 2.09991 2.07424 2.08476 2.09585 2.10254 2.09017 2.12043 2.07251 2.14651 2.03551 2.10108 0.00817 -3.11983 2.80132 -0.37512 3.10479 -0.06149 -3.13785 0.00353 0.00337 -3.13843 -0.00159 3.14027 3.14074 -0.00058 0.00048 -3.14143 3.14134 -0.00057 -0.01501 -3.13375 3.12733 0.00859 -3.13993 0.00188 0.00139 -3.13998 3.14083 -0.00122 -0.00098 3.14015 0.00042 -3.14143 -3.14085 0.00048 -3.13951 -0.00522 0.03448 -3.11442 -3.12659 -0.02099 -0.02051 3.08509 -0.00019 -3.14152 -3.14131 0.00054 -0.02174 3.12962 3.12739 -0.00444 -0.00587 3.12295 -3.11199 0.01683 -3.13301 -0.00550 -0.00122 3.12629 -3.13564 0.01917 0.01837 -3.11000 -0.00009 0.00003 0.00023 0.00017 0.00025 -0.00018 0.00009 -0.00006 -0.00002 0.00019 -0.00007 0.00002 0.00002 -0.00001 0.00001 -0.00019 0.00007 0.00002 -0.00004 0.00000 0.00001 -0.00008 0.00001 -0.00007 0.00002 -0.00005 0.00000 -0.00002 0.00004 -0.00005 0.00029 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00002 -0.00009 0.00007 0.00001 0.00002 0.00012 -0.00014 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00001 -0.00008 0.00007 -0.00005 0.00009 -0.00004 0.00015 -0.00017 0.00002 -0.00007 -0.00004 0.00006 -0.00003 -0.00016 -0.00015 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00007 0.00002 0.00006 0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00006 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00009 0.00002 0.00002 0.00003 0.00005 0.00023 0.00013 0.00002 -0.00001 -0.00014 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00004 0.00005 -0.00001 0.00007 0.00000 -0.00011 -0.00002 -0.00009 0.00000 -0.00014 0.00011 0.00002 0.00005 -0.00002 -0.00002 -0.00006 0.00012 -0.00005 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00026 0.00021 0.00002 -0.00004 -0.00006 0.00010 -0.00001 -0.00006 0.00007 0.00000 -0.00002 0.00002 -0.00010 0.00012 -0.00003 0.00005 -0.00016 0.00007 0.00004 0.00006 -0.00010 -0.00017 0.00004 0.00012 -0.00023 0.00010 0.00012 0.00031 0.00089 0.00307 0.00216 -0.00214 -0.00241 0.00010 0.00015 0.00010 0.00015 -0.00012 0.00000 -0.00034 -0.00022 0.00005 0.00000 0.00027 0.00022 0.00015 0.00039 -0.00008 0.00017 0.00017 0.00011 0.00004 -0.00001 -0.00008 -0.00010 -0.00003 -0.00004 0.00003 -0.00002 0.00008 0.00003 0.00031 -0.00024 0.00116 0.00061 0.00046 -0.00065 -0.00048 -0.00159 -0.00005 0.00001 -0.00003 0.00002 -0.00103 -0.00076 -0.00047 -0.00019 -0.00031 -0.00089 0.00079 0.00021 0.00083 0.00022 0.00056 -0.00005 -0.00013 0.00044 0.00044 0.00101 -0.00013 0.00007 0.00031 0.00020 0.00024 -0.00058 0.00037 -0.00010 0.00001 0.00072 -0.00020 0.00008 0.00004 0.00001 0.00005 -0.00030 0.00006 0.00006 -0.00009 0.00002 0.00005 -0.00001 0.00010 -0.00025 0.00009 -0.00022 0.00000 0.00020 0.00014 -0.00025 0.00091 0.00003 -0.00008 0.00004 0.00001 0.00003 -0.00004 -0.00021 -0.00019 0.00040 -0.00017 -0.00020 0.00037 0.00007 -0.00015 0.00008 -0.00006 0.00003 -0.00003 0.00011 0.00085 -0.00094 -0.00024 -0.00020 0.00044 0.00000 0.00005 -0.00005 0.00016 -0.00034 0.00017 -0.00006 0.00049 -0.00036 -0.00013 -0.00047 0.00059 0.00003 0.00052 -0.00053 0.00091 -0.00093 0.00001 -0.00334 -0.00304 0.00150 -0.00038 -0.00142 -0.00058 -0.00095 -0.00097 -0.00028 -0.00030 0.00047 0.00052 -0.00069 -0.00064 -0.00017 -0.00059 0.00098 0.00056 0.00015 -0.00065 -0.00103 -0.00183 -0.00037 -0.00035 -0.00042 -0.00041 -0.00006 0.00023 -0.00008 0.00021 -0.00027 -0.00023 0.00016 0.00020 -0.00079 -0.00202 0.00096 -0.00028 0.00151 0.00366 -0.00041 0.00174 0.00039 0.00035 0.00009 0.00005 -0.00118 0.00003 0.00010 0.00130 0.00008 0.00185 -0.00205 -0.00029 0.00114 0.00083 -0.00007 -0.00038 -0.00057 -0.00029 -0.00229 -0.00202 -0.00004 0.00009 0.00033 0.00023 0.00028 -0.00035 0.00050 -0.00008 0.00000 0.00058 -0.00020 0.00007 0.00005 0.00000 0.00004 -0.00030 0.00017 0.00007 -0.00008 0.00001 0.00005 -0.00013 0.00006 -0.00021 0.00008 -0.00015 0.00001 0.00009 0.00012 -0.00033 0.00091 -0.00010 0.00004 0.00006 0.00006 0.00000 -0.00006 -0.00027 -0.00007 0.00034 -0.00022 -0.00020 0.00042 0.00006 -0.00015 0.00009 -0.00032 0.00024 0.00000 0.00006 0.00079 -0.00084 -0.00026 -0.00026 0.00052 0.00000 0.00003 -0.00003 0.00005 -0.00021 0.00015 0.00000 0.00032 -0.00029 -0.00010 -0.00041 0.00049 -0.00014 0.00056 -0.00041 0.00068 -0.00082 0.00013 -0.00303 -0.00215 0.00457 0.00178 -0.00356 -0.00298 -0.00086 -0.00082 -0.00019 -0.00015 0.00035 0.00052 -0.00104 -0.00086 -0.00012 -0.00059 0.00125 0.00078 0.00029 -0.00026 -0.00110 -0.00166 -0.00020 -0.00024 -0.00038 -0.00042 -0.00014 0.00013 -0.00011 0.00017 -0.00024 -0.00025 0.00024 0.00023 -0.00047 -0.00226 0.00212 0.00033 0.00197 0.00301 -0.00088 0.00016 0.00034 0.00035 0.00006 0.00007 -0.00221 -0.00073 -0.00037 0.00111 -0.00022 0.00096 -0.00126 -0.00008 0.00198 0.00105 0.00049 -0.00043 -0.00071 0.00015 -0.00186 -0.00100 2.64932 1.86994 2.44090 2.43665 2.67944 2.47642 2.81432 2.68473 2.68836 2.78591 2.65374 2.06550 2.67469 2.66886 2.07291 2.68645 2.70086 2.09825 2.66333 2.06512 2.06839 2.65865 2.06770 2.65250 2.07111 2.67836 2.07388 2.67766 2.06722 1.93990 2.14575 2.16471 2.05618 2.06230 2.07863 2.11102 2.09353 2.07370 2.09111 2.11838 2.07393 2.06725 2.14200 2.11066 2.08170 2.09082 2.03034 2.18499 2.06727 2.11576 2.15294 2.01425 2.06162 2.08772 2.13384 2.09975 2.09433 2.08910 2.11414 2.05773 2.11128 2.10848 2.10023 2.07396 2.08466 2.09544 2.10303 2.09004 2.12100 2.07209 2.14719 2.03468 2.10122 0.00514 -3.12198 2.80589 -0.37334 3.10123 -0.06447 -3.13871 0.00271 0.00318 -3.13858 -0.00124 3.14079 3.13971 -0.00144 0.00036 3.14116 -3.14059 0.00020 -0.01471 -3.13401 3.12623 0.00693 -3.14013 0.00164 0.00101 -3.14040 3.14068 -0.00109 -0.00109 3.14032 0.00019 3.14151 -3.14061 0.00072 -3.13998 -0.00749 0.03660 -3.11410 -3.12462 -0.01798 -0.02139 3.08524 0.00015 -3.14117 -3.14125 0.00061 -0.02395 3.12888 3.12702 -0.00333 -0.00609 3.12391 -3.11325 0.01675 -3.13104 -0.00445 -0.00073 3.12585 -3.13634 0.01932 0.01652 -3.11101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000069 0.009841 0.002820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301406e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 28 5 5 10 11 8 7 9 11 8 19 12 13 20 14 15 21 13 22 23 16 24 17 25 18 26 18 27 1.402 0.9895 1.2915 1.2893 1.4178 1.3106 1.489 1.4207 1.4226 1.4739 1.4044 1.093 1.4154 1.4123 1.0969 1.4218 1.4291 1.1103 1.4094 1.0928 1.0945 1.407 1.0941 1.4038 1.0959 1.4174 1.0974 1.4169 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 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 18 10 2 2 3 7 7 9 6 6 8 5 5 7 6 6 13 4 4 14 4 4 6 8 8 13 9 9 12 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 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 15 15 15 16 16 16 17 17 17 18 18 18 28 11 3 8 8 9 11 11 8 19 19 7 12 12 13 20 20 14 15 15 6 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 111.1669 122.8904 124.0347 117.808 118.1573 119.0936 120.9524 119.954 118.8297 119.8156 121.3547 118.8402 118.4559 122.7039 120.9287 119.2812 119.7901 116.3485 125.1767 118.4459 121.2206 123.3092 115.4563 118.1372 119.6324 122.2304 120.3069 119.9947 119.6985 121.128 117.9117 120.959 120.8072 120.316 118.8454 119.4478 120.0832 120.4666 119.7582 121.4919 118.746 122.9862 116.6259 120.3833 -DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 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 28 28 11 11 10 10 2 2 3 3 9 9 11 11 7 7 11 11 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 4 4 15 15 4 4 14 14 8 8 22 22 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 10 10 11 11 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 14 15 6 21 7 12 7 12 8 19 8 19 13 20 13 20 4 21 4 21 5 12 5 12 13 22 13 22 12 23 12 23 16 24 16 24 17 25 17 25 9 23 9 23 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 0.468 -178.7532 160.504 -21.4925 177.8916 -3.5229 -179.7856 0.2023 0.1932 -179.8189 -0.0912 179.9243 179.9514 -0.0332 0.0276 180.0092 -180.0146 -0.0329 -0.8599 -179.5507 179.183 0.4922 -179.9046 0.108 0.0797 -179.9077 179.9562 -0.07 -0.0563 179.9174 0.0243 180.0092 -179.9573 0.0276 -179.8805 -0.2994 1.9755 -178.4434 -179.1404 -1.2027 -1.1752 176.7625 -0.011 -179.996 -179.9841 0.031 -1.2457 179.3138 179.186 -0.2545 -0.3363 178.932 -178.3038 0.9645 -179.5083 -0.3154 -0.07 179.123 -179.6588 1.0984 1.0528 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 232.15069999999992 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.891593 0.000000 10.286965 2.195353 0.000000 5.549415 6.357386 4.948935 0.000000 10.659496 1.254740 1.254805 5.142679 0.000000 7.695200 4.721663 4.122510 2.423616 3.714679 0.000000 8.406158 3.570266 2.728478 2.861171 2.438397 1.394801 0.000000 9.796905 2.305995 2.306048 4.255442 1.420099 2.416099 1.394984 0.000000 8.548740 4.941031 4.941678 3.671882 4.209978 1.394857 2.415932 2.789880 0.000000 4.144159 7.756817 6.266329 1.405257 6.534581 3.681765 4.264172 5.657152 4.769271 0.000000 6.244731 6.017740 5.038545 1.304887 4.906020 1.454299 2.467798 3.746937 2.467377 2.306659 0.000000 10.480657 2.727177 3.569788 5.071253 2.437616 2.789790 2.416037 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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 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85950 0.94662 0.88144 1.04575 1.31852 1.12249 0.27293 0.52411 0.30817 1.13267 0.85888 0.98571 0.92094 0.90123 1.37938 1.03924 0.17644 0.44167 0.36119 1.13268 0.85887 0.98667 0.92120 1.28302 0.99793 1.03705 0.38347 0.23100 0.35845 1.15969 0.83036 0.87578 0.80973 0.98961 1.10661 0.83685 0.00086 0.21346 0.26644 1.15952 0.83050 0.89774 0.58563 0.98279 1.00876 0.98127 0.08834 0.13584 0.30513 1.17430 0.81388 0.76074 0.38722 0.92578 0.93419 0.78217 -0.16906 -0.34679 0.21443 1.17433 0.81386 0.75482 0.60275 0.92456 0.98557 0.72271 0.13334 0.22569 0.18027 1.17427 0.81391 0.76931 0.29995 0.92312 0.85272 0.85114 -0.17591 -0.12136 0.22495 1.17438 0.81397 0.75828 0.55276 0.94380 0.94679 0.73256 0.12270 0.12391 0.22757 1.17428 0.81395 0.76328 0.35428 0.84690 0.82977 0.95062 -0.12253 0.20756 -0.14923 1.17446 0.81391 0.77242 0.55713 0.93171 0.91580 0.73019 0.06318 0.23547 0.21229 1.17436 0.81402 0.75856 0.54649 0.97711 0.91587 0.73466 0.17748 0.07309 0.20591 1.17436 0.81410 0.75611 0.52003 0.92754 0.94757 0.75520 -0.03798 0.09960 0.23432 1.17433 0.81406 0.75088 0.51911 0.92314 0.78522 0.93290 0.07458 0.24320 0.15607 1.17433 0.81406 0.75131 0.52321 0.92595 0.78173 0.93263 0.07062 0.24778 0.14628 1.17429 0.81413 0.74557 0.52156 0.92826 0.81302 0.91630 0.12693 0.27732 0.09219 1.17431 0.81412 0.74957 0.52006 0.92616 0.79147 0.93042 0.06328 0.24627 0.12863 1.17437 0.81405 0.77740 0.26524 0.77679 0.82307 0.97270 -0.00727 0.18967 -0.09301 0.50407 0.16013 0.51784 0.23117 0.51357 0.25291 0.51031 0.19664 0.51768 0.23552 0.51715 0.23115 0.51683 0.22843 0.51860 0.25723 0.51474 0.22942 0.49386 0.15273 2.5778 5.8053 1.5693 6.5429 -114.1410 -105.6271 -96.0882 -17.2932 11.5836 -0.1045 -8.8556 -0.3417 9.1972 -17.2932 11.5836 -0.1045 114.2068 40.8191 -1.2922 -5.6877 81.6603 81.2043 26.7501 -10.6649 -0.6527 -0.9145 -8654.2939 -886.6153 -319.7127 -400.4070 563.6458 -109.6169 0.1329 -5.7904 0.3257 -1633.8340 -1261.9252 -225.6156 -6.7638 -3.1916 22.1158 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 0 232.15069999999992 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.011909 0.000000 10.232083 2.279069 0.000000 5.655359 6.465356 5.018801 0.000000 10.731761 1.291493 1.289297 5.223734 0.000000 7.942532 4.814698 4.196642 2.427537 3.792197 0.000000 8.529544 3.646384 2.776444 2.885719 2.491377 1.420740 0.000000 9.933890 2.383141 2.385648 4.287731 1.489013 2.432110 1.404408 0.000000 8.941966 5.010073 5.020591 3.706564 4.278718 1.422617 2.451098 2.789716 0.000000 4.239489 7.853196 6.279599 1.417751 6.595481 3.754544 4.300911 5.703985 4.904993 0.000000 6.502695 6.140416 5.136455 1.310648 5.010267 1.473936 2.518943 3.791952 2.508039 2.397064 0.000000 10.764587 2.767786 3.654107 5.143071 2.495750 2.854720 2.474580 1.415359 2.447447 6.537972 4.328494 0.000000 10.300473 4.176361 4.807783 4.892205 3.780727 2.466522 2.839473 2.423047 1.412299 6.185173 3.809570 1.409416 0.000000 3.743820 8.379328 6.538593 2.412615 7.091932 4.821304 5.059862 6.440041 6.086222 1.421768 3.619176 7.449611 7.281358 0.000000 3.691715 8.905872 7.501217 2.527252 7.689391 4.441915 5.283042 6.648256 5.320331 1.429140 2.983691 7.284748 6.695244 2.449404 0.000000 2.477569 9.777937 7.895271 3.720756 8.488882 6.134277 6.454873 7.840891 7.333743 2.463568 4.833107 8.825109 8.585915 1.406964 2.830640 0.000000 2.398686 10.229800 8.706828 3.792213 8.991106 5.836539 6.627736 8.009320 6.707164 2.463304 4.372867 8.682517 8.090479 2.825762 1.403751 2.459309 0.000000 1.401979 10.622165 8.881128 4.253851 9.345301 6.557827 7.128038 8.532415 7.596719 2.838963 5.131447 9.370227 8.938416 2.439144 2.439788 1.417401 1.416906 0.000000 8.015456 3.997802 2.462851 2.574817 2.716821 2.181121 1.092981 2.182746 3.443284 3.899638 2.740515 3.465347 3.932452 4.400530 5.071357 5.800710 6.321736 6.628577 0.000000 8.765565 6.083086 6.094234 4.020520 5.375633 2.180257 3.443023 3.886630 1.096915 4.997528 2.714023 3.438668 2.176498 6.288473 5.128937 7.416172 6.457307 7.484512 4.347615 0.000000 6.368949 7.007100 6.186793 2.132811 5.950557 2.193652 3.482102 4.625376 2.671435 2.703828 1.110310 4.898503 4.081516 4.060663 2.752142 5.071001 4.093473 5.079118 3.833179 2.405599 0.000000 11.843968 2.418385 3.970129 6.208545 2.689271 3.947050 3.451429 2.174160 3.451393 7.611424 5.420947 1.092809 2.196261 8.483723 8.374384 9.869705 9.772106 10.447432 4.350786 4.359682 5.977068 0.000000 11.098102 4.836403 5.778394 5.850033 4.663490 3.455574 3.933979 3.419766 2.176718 7.080312 4.683514 2.170938 1.094519 8.236829 7.455800 9.503575 8.830760 9.764022 5.026959 2.504448 4.761208 2.534638 0.000000 4.651332 7.795220 5.826847 2.581114 6.512714 4.805250 4.746669 6.054141 6.159991 2.162175 3.856057 7.190123 7.219139 1.094150 3.432129 2.181870 3.919575 3.439595 3.931261 6.534470 4.526825 8.168148 8.233567 0.000000 4.555464 8.804604 7.639598 2.807261 7.655087 4.153984 5.199529 6.480369 4.789324 2.196521 2.779059 6.927288 6.178359 3.448586 1.095937 3.926033 2.157780 3.426706 5.202603 4.438071 2.230754 8.007646 6.834190 4.342934 0.000000 2.746788 10.306722 8.305840 4.587625 9.021058 6.991674 7.162937 8.514010 8.245067 3.455640 5.768802 9.582131 9.446606 2.175290 3.928076 1.097446 3.455384 2.188795 6.405338 8.393316 6.088346 10.597230 10.397366 2.519954 5.023381 0.000000 2.588150 11.073855 9.648929 4.703614 9.861649 6.545475 7.454957 8.806257 7.263006 3.463319 5.096614 9.370641 8.661801 3.919078 2.184327 3.440053 1.093863 2.166781 7.239984 6.873578 4.627689 10.458092 9.313420 5.012894 2.504092 4.345376 0.000000 0.989482 12.306203 10.417982 6.102188 11.016886 8.467094 8.927581 10.325859 9.548714 4.719212 7.067190 11.243249 10.875160 3.939286 4.420836 2.544928 3.244276 1.986565 8.317845 9.452022 7.047222 12.307931 11.719716 4.681368 5.369070 2.391853 3.561730 0.000000 1.1167503 0.1468345 0.1305369 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6875 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.009531842050 -835.072949494083 -0.063417652033 -823.631962735171 11.440986758912 -835.078563548467 -11.446600813296 -834.079871408724 0.998692139743 -835.361392092638 -1.281520683914 -835.377556725276 -0.016164632638 -835.381773495548 -0.004216770272 -835.383371231865 -0.001597736317 -835.383880910794 -0.000509678929 -835.383910328259 -0.000029417465 -835.383914484739 -0.000004156480 -835.383880842957 0.000033641782 -835.383879466203 0.000001376754 -835.383881835879 -0.000002369676 -835.383881863387 -0.000000027508 -835.383881868294 -0.000000004907 -835.383881922581 -0.000000054287 -835.383881925325 -0.000000002745 -835.383881925569 -0.000000000243 -835.383881925607 -0.000000000038 -835.383881925594 0.000000000013 -835.383881926 22 8.327312316713e+02 -4.234424111147e+03 1.424125947174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01417616e+00 2.28398378e+00 6.17412761e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029475287 0.001194946 -0.016230152 -0.050234005 0.011906195 0.000063800 0.028792124 -0.041266165 0.000021160 -0.020917947 0.003786614 0.000096105 -0.001854480 -0.005769939 -0.000097907 0.007865290 -0.003334349 -0.000040397 -0.001739506 -0.017959199 0.000028123 0.020725779 0.024316974 0.000063990 -0.001028722 0.014357583 -0.000015248 -0.007039292 -0.003157317 0.001298239 0.010913770 -0.002108534 0.000039803 -0.018848588 0.012669101 -0.000010151 -0.002059284 0.005688060 0.000003265 0.004207498 -0.000505398 0.014931353 0.006468208 -0.000582038 -0.013205575 -0.006021599 -0.000484957 0.009295257 0.004130597 -0.000131439 -0.013934928 -0.014056769 -0.000760394 0.002264100 0.002396587 -0.003704292 -0.000015447 0.005581846 0.004194506 -0.000009987 -0.000258785 0.003145119 -0.000003504 -0.004941754 -0.005650990 -0.000008188 -0.003198943 0.004427428 -0.000011027 -0.004460921 -0.000626947 0.003568346 -0.003874400 -0.000646210 -0.003578890 0.004573374 0.000321809 0.006746497 0.004824348 0.000366789 -0.003180224 0.010580287 0.000313045 0.011921587 0.050234005 0.011316818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.407114895533 -835.407489965718 -0.000375070185 -835.407486374180 0.000003591538 -835.407491208233 -0.000004834053 -835.407445366272 0.000045841961 -835.407416453955 0.000028912317 -835.407443731049 -0.000027277094 -835.407446431296 -0.000002700246 -835.407446440136 -0.000000008841 -835.407446453002 -0.000000012866 -835.407446453349 -0.000000000347 -835.407446453401 -0.000000000052 -835.407446453390 0.000000000011 -835.407446453 13 8.315265353628e+02 -4.193130232951e+03 1.404393444458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.810105 -18.800651 -18.800424 -14.210924 -14.015805 -9.986558 -9.978632 -9.958816 -9.949690 -9.946154 -9.941430 -9.941052 -9.938713 -9.936811 -9.926199 -9.925904 -9.922612 -9.922083 -1.110030 -0.988172 -0.954593 -0.870768 -0.820198 -0.786298 -0.747327 -0.720123 -0.698257 -0.682270 -0.647625 -0.617790 -0.585310 -0.567185 -0.545777 -0.524985 -0.510214 -0.495977 -0.483370 -0.468495 -0.459705 -0.447712 -0.439963 -0.422421 -0.414430 -0.410260 -0.399050 -0.393364 -0.379341 -0.376831 -0.367524 -0.353225 -0.343791 -0.340515 -0.331637 -0.312861 -0.297541 -0.269276 -0.262851 -0.256671 -0.253838 -0.246109 -0.238302 -0.224377 -0.198742 -0.138238 -0.110427 -0.056161 -0.054677 -0.036460 -0.001244 0.018942 0.054986 0.076617 0.081828 0.088231 0.097378 0.103693 0.114031 0.125619 0.130343 0.141560 0.142928 0.148888 0.154799 0.168129 0.173355 0.186797 0.194178 0.203570 0.211795 0.226674 0.229534 0.242795 0.253787 0.257528 0.271818 0.279371 0.286578 0.297911 0.303419 0.307795 0.308258 0.318171 0.319748 0.328056 0.335695 0.341656 0.346031 0.351575 0.357495 0.358546 0.363594 0.371978 0.379246 0.383221 0.383685 0.389004 0.400024 0.409102 0.413256 0.416795 0.429840 0.437106 0.451116 0.464665 0.471603 0.478500 0.483885 0.491828 0.521363 0.537599 0.539803 0.542787 0.573549 0.585106 0.594527 0.602559 0.608557 0.619177 0.626479 0.635054 0.654614 0.668285 0.675929 0.680181 0.686764 0.693817 0.710485 0.716641 0.733658 0.777625 0.804128 0.825676 0.836962 0.876844 0.886016 0.904509 0.921193 0.930055 0.945638 0.955731 0.963376 0.988962 0.998524 1.031867 1.045140 1.056230 1.078434 1.096080 1.134798 1.160151 1.185469 1.229590 1.260483 1.301968 1.323303 1.369803 1.433567 1.438933 1.510939 1.545922 1.711835 1.744430 22.238955 22.305972 22.507146 22.511797 22.530454 22.554831 22.593320 22.606064 22.656281 22.673257 22.680953 22.748398 22.754805 31.341873 31.549149 41.448374 41.501825 41.553839 29.116815 29.116716 29.116850 22.046833 22.045314 15.957390 15.954213 15.954137 15.956049 15.953953 15.954413 15.954623 15.955498 15.952899 15.954783 15.954889 15.954641 15.954609 2.500029 2.585886 2.821509 1.902404 1.582197 1.607817 1.806942 1.667437 1.611285 1.819488 1.951778 1.679416 1.537627 1.568580 1.747881 1.899905 1.460897 1.618494 1.516021 1.710536 1.662793 1.971192 1.683834 1.574130 1.581756 1.259353 1.364358 1.209450 1.444669 1.426647 1.165327 1.468068 1.582817 1.406741 1.598405 1.816131 1.381756 2.364087 1.348201 2.373982 1.493355 1.138483 2.578116 1.769021 1.649841 2.443614 1.577898 1.479407 1.545499 1.728579 1.793893 1.481536 2.636654 1.515410 1.741374 1.328614 1.844132 1.800471 1.412823 1.569521 1.563944 1.555957 1.476003 1.895707 1.686162 1.613083 2.096897 1.477359 1.699669 1.443572 1.629678 1.874906 1.636124 1.502114 1.828848 1.336075 1.347240 1.270895 1.292576 1.402263 1.885151 1.416380 1.525526 1.629936 1.800453 1.394098 1.819439 1.918903 1.636012 1.729940 1.634499 2.081109 1.685195 1.652854 1.716445 1.999621 1.522301 2.016129 1.500248 2.115115 2.123659 2.224270 2.235620 2.358749 1.718745 1.628150 2.119417 1.863695 2.273944 1.807836 2.224038 2.102968 2.209372 2.481794 2.364134 2.730717 2.240531 2.815624 3.351667 2.224588 2.505419 1.970440 2.740491 2.647578 2.548573 2.341524 2.488773 2.394235 2.261637 2.318664 2.304611 2.318812 2.540085 2.289672 2.988614 2.593048 2.682095 2.752474 2.827287 2.833805 2.868543 2.845585 2.874521 2.846862 2.897340 3.066431 2.888675 2.734416 2.922779 2.984676 2.638721 2.522625 2.663527 2.681488 2.725482 2.686733 2.754684 3.894518 3.044861 2.930948 3.922381 4.860111 5.050687 5.360891 57.410548 57.409642 57.409945 57.410675 57.407966 57.407148 57.401639 57.392065 57.393302 57.396730 57.397674 57.381669 57.382093 80.066936 80.067307 105.851763 105.845558 105.838534 8.315265353628D+02 PT3166.700S 2017-06-21T04:10:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.411768 -0.197352 -0.190334 -0.089392 0.024470 0.523136 -0.517891 0.387917 -0.396722 0.331134 -0.406557 -0.377546 -0.190843 -0.373502 -0.367897 -0.409547 -0.344296 0.306996 0.335797 0.250993 0.233517 0.293040 0.246794 0.251701 0.254740 0.224164 0.255838 0.353412 0.00000 -9.98656 -9.97863 -9.95882 -9.94969 -9.94615 -9.94143 -9.94105 -9.93871 -9.93681 -9.92620 -9.92590 -9.92261 -9.92208 -1.11003 -0.98817 -0.95459 -0.87077 -0.82020 -0.78630 -0.74733 -0.72012 -0.69826 -0.68227 -0.64763 -0.61779 -0.58531 -0.56719 -0.54578 -0.52498 -0.51021 -0.49598 -0.48337 -0.46849 -0.45971 -0.44771 -0.43996 -0.42242 -0.41443 -0.41026 -0.39905 -0.39336 -0.37934 -0.37683 -0.36752 -0.35322 -0.34379 -0.34051 -0.33164 -0.31286 -0.29754 -0.26928 -0.26285 -0.25667 -0.25384 -0.24611 -0.23830 -0.22438 -0.19874 -0.13824 -0.11043 -0.05616 -0.05468 -0.03646 -0.00124 0.01894 0.05499 0.07662 0.08183 0.08823 0.09738 0.10369 0.11403 0.12562 0.13034 0.14156 0.14293 0.14889 0.15480 0.16813 0.17336 0.18680 0.19418 0.20357 0.21180 0.22667 0.22953 0.24280 0.25379 0.25753 0.27182 0.27937 0.28658 0.29791 0.30342 0.30779 0.30826 0.31817 0.31975 0.32806 0.33570 0.34166 0.34603 0.35157 0.35750 0.35855 0.36359 0.37198 0.37925 0.38322 0.38369 0.38900 0.40002 0.40910 0.41326 0.41680 0.42984 0.43711 0.45112 0.46466 0.47160 0.47850 0.48388 0.49183 0.52136 0.53760 0.53980 0.54279 0.57355 0.58511 0.59453 0.60256 0.60856 0.61918 0.62648 0.63505 0.65461 0.66828 0.67593 0.68018 0.68676 0.69382 0.71049 0.71664 0.73366 0.77762 0.80413 0.82568 0.83696 0.87684 0.88602 0.90451 0.92119 0.93005 0.94564 0.95573 0.96338 0.98896 0.99852 1.03187 1.04514 1.05623 1.07843 1.09608 1.13480 1.16015 1.18547 1.22959 1.26048 1.30197 1.32330 1.36980 1.43357 1.43893 1.51094 1.54592 1.71183 1.74443 22.23895 22.30597 22.50715 22.51180 22.53045 22.55483 22.59332 22.60606 22.65628 22.67326 22.68095 22.74840 22.75480 31.34187 31.54915 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85944 0.94939 0.89841 1.02603 1.21197 1.21591 0.28371 0.42148 0.42494 1.13276 0.85883 0.99123 0.93037 0.87368 1.31789 1.09427 0.18361 0.43924 0.38522 1.13276 0.85882 0.99223 0.92934 1.22596 1.02324 1.03587 0.36988 0.27857 0.35163 1.15970 0.83033 0.88005 0.75423 0.97309 1.07037 0.89024 0.03308 0.20985 0.26207 1.15967 0.83046 0.89542 0.64946 0.95664 0.98515 0.96378 0.07976 0.17420 0.28498 1.17438 0.81389 0.75873 0.43422 0.91425 0.89391 0.79332 -0.14315 -0.24272 0.12460 1.17436 0.81390 0.75424 0.60778 0.91881 0.93047 0.76518 0.12553 0.20668 0.19422 1.17440 0.81392 0.76780 0.36666 0.91891 0.81794 0.83432 -0.19107 -0.05834 0.17587 1.17441 0.81401 0.75613 0.56941 0.92889 0.90221 0.76905 0.09883 0.14846 0.22206 1.17436 0.81413 0.76338 0.36590 0.83901 0.87204 0.87745 -0.02656 0.03238 0.05210 1.17440 0.81402 0.76563 0.54729 0.91418 0.89357 0.77569 0.04682 0.22550 0.21559 1.17439 0.81405 0.75719 0.56316 0.96710 0.87699 0.76589 0.16267 0.09265 0.19145 1.17440 0.81413 0.75539 0.53180 0.92088 0.90675 0.78268 -0.01722 0.11260 0.21241 1.17442 0.81402 0.75734 0.55404 0.92347 0.83086 0.84630 0.05349 0.18194 0.19731 1.17438 0.81408 0.75327 0.52828 0.91899 0.83004 0.86446 0.03420 0.20105 0.17772 1.17432 0.81417 0.74527 0.53124 0.91831 0.85727 0.86051 0.08664 0.19541 0.17623 1.17434 0.81411 0.74967 0.54981 0.92511 0.84364 0.85918 0.07341 0.17892 0.17477 1.17449 0.81404 0.77835 0.32132 0.75656 0.87775 0.88565 -0.00873 0.06413 0.05560 0.50109 0.17378 0.51401 0.24896 0.51445 0.27756 0.50635 0.20467 0.51405 0.24567 0.51167 0.22780 0.51553 0.24881 0.51251 0.26109 0.51057 0.23522 0.48339 0.15734 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.423589 -0.207115 -0.198307 -0.063010 0.020458 0.478557 -0.491185 0.379585 -0.383480 0.235807 -0.372686 -0.365552 -0.193823 -0.333193 -0.296469 -0.359380 -0.342968 0.280863 0.325137 0.237034 0.207985 0.288978 0.240276 0.260530 0.235663 0.226400 0.254215 0.359269 0.00000 1.61632864e+00 1.47352985e+00 -4.68476241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1083 3.7453 -1.1907 5.6854 -105.3867 -100.2047 -102.4026 -25.1612 16.1609 -5.6154 -2.7220 2.4600 0.2621 -25.1612 16.1609 -5.6154 145.0890 10.1718 -32.4808 21.1223 5.6860 9.8710 15.7035 -4.6548 -29.6860 -36.2270 -8499.3275 -961.5050 -405.7222 -791.5974 716.8610 -58.5673 205.6821 83.1962 218.9213 -1530.5240 -1436.8843 -222.3338 -24.4333 110.6796 -5.5459 0 -835.4074465 5.663E-9 1.174E-4 -2.0237552,1.8289127,0.1948425,-18.7067367,12.0152334,-4.1748989 C01 [X(C13H10N2O3)] 1.6163286 1.4735299 -0.4684762 @ -0.000077470 0.000012427 -0.000233877 -0.000231340 -0.000016013 0.000055161 0.000060316 -0.000137027 0.000088730 -0.000279932 0.000255325 0.000062790 0.000131888 0.000066711 -0.000131725 -0.000285502 -0.000057548 -0.000175095 -0.000047752 -0.000016474 0.000030878 0.000158114 0.000155885 -0.000029167 0.000000077 -0.000008393 0.000010770 0.000338692 -0.000018162 0.000244041 0.000330670 -0.000287899 0.000099614 -0.000060114 0.000082137 -0.000044865 0.000032457 -0.000051519 0.000047183 -0.000039229 -0.000113888 -0.000274660 0.000063021 -0.000132001 -0.000038359 0.000002092 0.000166059 -0.000024600 -0.000079380 0.000030348 -0.000110536 0.000010495 -0.000080630 0.000211811 0.000033348 -0.000006247 0.000007747 0.000016019 0.000002969 0.000003075 -0.000104680 0.000086975 0.000035049 0.000004977 -0.000041108 0.000022103 -0.000011397 0.000009646 0.000004674 -0.000008771 0.000018204 0.000025004 0.000040752 0.000051050 -0.000005788 -0.000063901 -0.000016557 0.000029314 0.000078944 0.000022413 0.000021724 -0.000012393 0.000023317 0.000069000 232.15069999999992 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000094756 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32551.inp" -scrdir="/scratch/" chk=000094756-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 000094756 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000338 0.000118 0.061569 0.023245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.605219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.8027816045 200 472 200 63 63 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 28 28 28 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 0 232.15069999999992 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.011910 0.000000 10.232084 2.279069 0.000000 5.655360 6.465356 5.018801 0.000000 10.731761 1.291493 1.289298 5.223733 0.000000 7.942532 4.814698 4.196642 2.427537 3.792196 0.000000 8.529545 3.646384 2.776445 2.885718 2.491377 1.420739 0.000000 9.933891 2.383141 2.385648 4.287731 1.489013 2.432110 1.404408 0.000000 8.941966 5.010073 5.020592 3.706564 4.278718 1.422618 2.451098 2.789717 0.000000 4.239490 7.853196 6.279599 1.417751 6.595481 3.754544 4.300911 5.703985 4.904993 0.000000 6.502695 6.140417 5.136456 1.310648 5.010267 1.473937 2.518943 3.791953 2.508038 2.397064 0.000000 10.764588 2.767787 3.654107 5.143070 2.495750 2.854720 2.474580 1.415360 2.447447 6.537973 4.328495 0.000000 10.300473 4.176361 4.807783 4.892204 3.780726 2.466521 2.839473 2.423047 1.412299 6.185173 3.809569 1.409415 0.000000 3.743821 8.379328 6.538593 2.412615 7.091931 4.821305 5.059861 6.440041 6.086222 1.421768 3.619175 7.449611 7.281358 0.000000 3.691715 8.905873 7.501217 2.527253 7.689391 4.441915 5.283043 6.648256 5.320331 1.429141 2.983691 7.284748 6.695243 2.449404 0.000000 2.477570 9.777937 7.895271 3.720756 8.488881 6.134277 6.454873 7.840891 7.333743 2.463568 4.833107 8.825108 8.585915 1.406964 2.830640 0.000000 2.398686 10.229800 8.706829 3.792214 8.991107 5.836539 6.627737 8.009321 6.707164 2.463304 4.372867 8.682517 8.090478 2.825763 1.403751 2.459309 0.000000 1.401979 10.622166 8.881128 4.253852 9.345301 6.557827 7.128039 8.532415 7.596720 2.838964 5.131448 9.370227 8.938416 2.439144 2.439788 1.417401 1.416907 0.000000 8.015456 3.997802 2.462852 2.574816 2.716821 2.181120 1.092981 2.182747 3.443284 3.899637 2.740515 3.465347 3.932452 4.400530 5.071357 5.800710 6.321736 6.628577 0.000000 8.765566 6.083087 6.094234 4.020520 5.375633 2.180258 3.443023 3.886631 1.096915 4.997528 2.714024 3.438668 2.176498 6.288473 5.128937 7.416172 6.457308 7.484513 4.347615 0.000000 6.368949 7.007100 6.186793 2.132810 5.950557 2.193652 3.482102 4.625376 2.671434 2.703828 1.110309 4.898503 4.081515 4.060663 2.752142 5.071001 4.093474 5.079118 3.833178 2.405599 0.000000 11.843969 2.418385 3.970128 6.208545 2.689270 3.947050 3.451429 2.174160 3.451393 7.611424 5.420947 1.092809 2.196261 8.483723 8.374384 9.869705 9.772107 10.447433 4.350786 4.359682 5.977067 0.000000 11.098102 4.836403 5.778394 5.850032 4.663489 3.455573 3.933979 3.419766 2.176718 7.080312 4.683514 2.170938 1.094519 8.236828 7.455799 9.503574 8.830760 9.764022 5.026959 2.504447 4.761208 2.534638 0.000000 4.651332 7.795221 5.826847 2.581115 6.512714 4.805251 4.746669 6.054142 6.159991 2.162175 3.856058 7.190124 7.219139 1.094150 3.432130 2.181869 3.919575 3.439595 3.931261 6.534471 4.526825 8.168149 8.233567 0.000000 4.555464 8.804605 7.639598 2.807261 7.655087 4.153985 5.199529 6.480369 4.789324 2.196521 2.779059 6.927288 6.178358 3.448586 1.095937 3.926033 2.157780 3.426706 5.202602 4.438072 2.230754 8.007646 6.834189 4.342934 0.000000 2.746788 10.306723 8.305841 4.587625 9.021058 6.991674 7.162938 8.514010 8.245067 3.455640 5.768802 9.582132 9.446606 2.175290 3.928076 1.097445 3.455384 2.188794 6.405338 8.393317 6.088346 10.597230 10.397365 2.519954 5.023381 0.000000 2.588150 11.073855 9.648929 4.703614 9.861649 6.545475 7.454956 8.806257 7.263006 3.463319 5.096614 9.370641 8.661800 3.919077 2.184327 3.440053 1.093862 2.166781 7.239983 6.873579 4.627689 10.458092 9.313420 5.012894 2.504092 4.345376 0.000000 0.989482 12.306204 10.417982 6.102189 11.016886 8.467095 8.927581 10.325859 9.548714 4.719212 7.067190 11.243249 10.875159 3.939287 4.420836 2.544928 3.244275 1.986564 8.317844 9.452023 7.047222 12.307931 11.719715 4.681368 5.369069 2.391853 3.561730 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:13,9,12,14,15,16,17,7,11,6,10,8,18,4,5,1,2,3/E:(4,5)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s4s6;s8;s9s12;s10;s10;s14;s15;s1s16s17;s7;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1167503 0.1468345 0.1305369 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= 8256 NPrTT= 43186 LenC2= 6875 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.030262202370 -835.091856374348 -0.061594171978 -829.333413452052 5.758442922296 -835.066960785045 -5.733547332993 -834.118669060685 0.948291724360 -835.382981471182 -1.264312410497 -835.395637873922 -0.012656402740 -835.395391960930 0.000245912992 -835.406786958997 -0.011394998067 -835.407351390851 -0.000564431854 -835.407398894428 -0.000047503577 -835.407423221347 -0.000024326919 -835.407430315722 -0.000007094375 -835.407435985208 -0.000005669486 -835.407438172769 -0.000002187561 -835.407438448617 -0.000000275848 -835.407438335689 0.000000112929 -835.407438569391 -0.000000233702 -835.407438602485 -0.000000033094 -835.407438740829 -0.000000138344 -835.407438754230 -0.000000013400 -835.407438755019 -0.000000000790 -835.407438755039 -0.000000000019 -835.407438755067 -0.000000000028 -835.407438755 24 8.315265869610e+02 -4.193130374751e+03 1.404393567430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.51D+03 3.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 8.66D+02 1.15D+01. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.64D+00 1.08D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.45D-03 4.27D-03. 73 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 3.12D-07 6.98D-05. 17 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.17D-11 5.01D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 3.81D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.551 27.179 180.649 -2.270 5.753 66.830 769.851 102.480 419.554 -10.650 13.696 102.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.700S 2017-06-21T04:16:47.000+02:00 -18.81010 -18.80064 -18.80042 -14.21092 -14.01580 -9.98656 -9.97863 -9.95881 -9.94969 -9.94615 -9.94143 -9.94105 -9.93871 -9.93681 -9.92620 -9.92590 -9.92262 -9.92209 -1.11003 -0.98817 -0.95459 -0.87077 -0.82019 -0.78630 -0.74732 -0.72012 -0.69826 -0.68227 -0.64762 -0.61779 -0.58531 -0.56718 -0.54578 -0.52498 -0.51022 -0.49598 -0.48337 -0.46849 -0.45970 -0.44771 -0.43996 -0.42242 -0.41443 -0.41026 -0.39905 -0.39336 -0.37934 -0.37683 -0.36752 -0.35322 -0.34379 -0.34051 -0.33164 -0.31286 -0.29754 -0.26927 -0.26285 -0.25667 -0.25384 -0.24611 -0.23830 -0.22437 -0.19874 -0.13824 -0.11042 -0.05616 -0.05467 -0.03646 -0.00124 0.01894 0.05499 0.07661 0.08183 0.08823 0.09738 0.10370 0.11404 0.12562 0.13035 0.14157 0.14292 0.14889 0.15480 0.16814 0.17335 0.18681 0.19419 0.20358 0.21179 0.22668 0.22953 0.24282 0.25380 0.25752 0.27181 0.27940 0.28659 0.29792 0.30344 0.30781 0.30826 0.31816 0.31976 0.32807 0.33568 0.34167 0.34602 0.35158 0.35749 0.35856 0.36360 0.37199 0.37924 0.38324 0.38371 0.38901 0.40001 0.40907 0.41327 0.41680 0.42984 0.43711 0.45112 0.46468 0.47160 0.47849 0.48389 0.49182 0.52136 0.53759 0.53980 0.54279 0.57354 0.58511 0.59453 0.60257 0.60856 0.61918 0.62648 0.63504 0.65461 0.66829 0.67593 0.68019 0.68676 0.69381 0.71048 0.71665 0.73365 0.77763 0.80413 0.82567 0.83696 0.87683 0.88602 0.90450 0.92119 0.93005 0.94563 0.95572 0.96338 0.98896 0.99854 1.03181 1.04516 1.05624 1.07842 1.09606 1.13481 1.16015 1.18548 1.22959 1.26051 1.30201 1.32330 1.36981 1.43357 1.43893 1.51095 1.54591 1.71186 1.74444 22.23896 22.30597 22.50715 22.51180 22.53046 22.55483 22.59332 22.60606 22.65629 22.67326 22.68095 22.74840 22.75480 31.34188 31.54916 41.44838 41.50182 41.55384 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.423593 -0.207109 -0.198323 -0.063057 0.020475 0.478626 -0.491098 0.379550 -0.383522 0.235806 -0.372625 -0.365611 -0.193816 -0.333115 -0.296504 -0.359482 -0.342927 0.280949 0.325099 0.237043 0.207948 0.289009 0.240272 0.260490 0.235653 0.226408 0.254195 0.359259 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 O O O N N C C C C C C C C C C C C C -0.064335 -0.207109 -0.198323 -0.063057 0.020475 0.478626 -0.165998 0.379550 -0.146478 0.235806 -0.164678 -0.076602 0.046455 -0.072625 -0.060850 -0.133074 -0.088732 0.280949 0.00000 -1.62454226e+00 1.50037178e+00 -3.36689364e-01 3.75551084e+02 2.71788033e+01 1.80649270e+02 -2.27005495e+00 5.75324927e+00 6.68295787e+01 -5.4118 -4.8137 -3.6531 -0.0006 -0.0005 -0.0003 23.0462 38.3093 44.9651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9910 38.2941 44.9481 58.9365 105.2170 144.3744 159.1120 201.7906 225.2774 260.5088 294.8749 367.7865 372.9484 378.1387 391.9605 415.6701 428.8476 463.6617 493.3340 503.2258 522.5893 546.2856 617.7529 633.8083 661.6977 686.3536 703.5649 726.0968 756.5045 779.8817 806.4985 816.4670 831.2705 840.7800 927.6427 930.3646 946.6073 954.9590 964.1028 981.9871 986.7473 995.2096 1001.1092 1072.2114 1085.9559 1100.0289 1141.5688 1158.5562 1174.6921 1184.8867 1215.9100 1239.2443 1257.7798 1273.7304 1304.9293 1356.1017 1376.0995 1382.7819 1404.3377 1434.1577 1435.3972 1475.1436 1498.9965 1564.8682 1577.1731 1591.4204 1614.6638 1630.5203 2955.1411 3121.9020 3129.1254 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