Gaussian 09 GINC-KIMIK2077 CBGUSER 000291361 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,12,14,7,9,8,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s5;s6s15;s1;s1;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24191.inp" -scrdir="/scratch/" chk=000291361.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291361 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 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 3 17 18 4 19 20 7 9 8 10 11 13 15 12 14 16 11 21 12 22 13 23 14 24 25 26 27 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4297 1.4901 1.4901 1.4297 1.4901 1.4901 1.4136 1.415 1.4136 1.415 1.4047 1.4065 1.4677 1.4047 1.4065 1.4677 1.3925 1.0875 1.3925 1.0875 1.3911 1.0875 1.3911 1.0875 1.0903 1.0903 1.09 1.09 1.3424 1.093 1.093 1.1045 1.1009 1.1021 1.1009 1.1044 1.1021 1.1009 1.1021 1.1045 1.1044 1.1021 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 17 4 4 19 1 1 7 2 2 8 11 11 13 12 12 14 3 3 11 4 4 12 3 3 13 4 4 14 5 5 7 6 6 8 5 5 9 6 6 10 5 5 16 6 6 15 1 1 1 31 31 32 1 1 1 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 17 17 18 18 3 3 3 18 18 18 3 3 3 17 17 17 19 19 20 20 4 4 4 20 20 20 4 4 4 19 19 19 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 5 5 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 15 15 15 15 3 3 3 3 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 9 7 9 31 32 33 31 32 33 34 35 36 34 35 36 8 10 8 10 37 38 39 37 38 39 40 41 42 40 41 42 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 7 25 7 25 9 27 9 27 16 29 16 29 8 26 8 26 10 28 10 28 15 30 15 30 5 25 5 25 6 26 6 26 5 27 5 27 6 28 6 28 6 30 6 30 25.9882 -160.5892 159.4359 -27.1415 -57.9592 63.7015 -174.6152 166.4151 -71.9242 49.7591 -63.8788 57.7701 174.45 71.7611 -166.59 -49.9101 25.9791 -160.5978 159.4235 -27.1534 63.7141 -174.6031 -57.9478 -71.9085 49.7744 166.4297 57.7626 174.4432 -63.8855 -166.6 -49.9195 71.7518 173.4619 -5.5678 -0.0931 -179.1228 -173.1993 5.8384 0.3669 179.4046 173.4662 -5.5629 -0.0892 -179.1183 -173.2049 5.8314 0.3618 179.398 -0.6106 178.9275 -179.9965 -0.4584 0.8877 -179.6415 -179.7134 -0.2427 -36.1476 144.7428 144.4737 -34.6359 -0.614 178.9238 179.9999 -0.4623 0.8899 -179.6395 -179.7111 -0.2405 -36.1675 144.7232 144.4537 -34.6557 0.2241 -179.3155 179.2679 -0.2717 0.2244 -179.3148 179.2676 -0.2716 -0.7771 179.7508 -179.827 0.7008 -0.775 179.753 -179.8234 0.7045 179.6921 -1.2521 -1.2518 177.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10464 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00297 0.00495 0.00507 0.00557 0.00687 0.00733 0.01192 0.01324 0.01437 0.01477 0.01707 0.01760 0.01767 0.01928 0.01936 0.02002 0.02024 0.02036 0.02048 0.02050 0.02064 0.02074 0.02086 0.02087 0.02116 0.02121 0.02126 0.02129 0.02246 0.02622 0.06913 0.06922 0.06937 0.06953 0.07107 0.07207 0.07221 0.07319 0.15621 0.15782 0.15928 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16031 0.16039 0.16069 0.16136 0.16300 0.16557 0.21735 0.22001 0.22023 0.22251 0.22869 0.22941 0.23367 0.23999 0.24804 0.24997 0.25002 0.25005 0.25236 0.25601 0.27039 0.32603 0.32861 0.33185 0.33208 0.33243 0.33410 0.33436 0.33450 0.33452 0.33453 0.33459 0.33576 0.33584 0.33610 0.33747 0.33870 0.34472 0.34620 0.34789 0.34810 0.34811 0.34857 0.35074 0.35102 0.35121 0.35606 0.36064 0.36798 0.38397 0.40585 0.40642 0.41036 0.41153 0.42265 0.43515 0.43981 0.44145 0.45288 0.45620 0.45944 0.47015 0.47264 0.49725 0.57546 RFO step: Lambda=-5.82376182D-08. 1 2 0.00148192 0.00000100 0.00000206 0.00000194 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64758 2.77190 2.77152 2.64758 2.77182 2.77158 2.70945 2.70392 2.70941 2.70393 2.69672 2.69364 2.77192 2.69672 2.69364 2.77189 2.65102 2.06747 2.65102 2.06748 2.65490 2.06705 2.65490 2.06704 2.07140 2.07140 2.07488 2.07488 2.59726 2.07937 2.07937 2.09721 2.09687 2.08179 2.09719 2.09703 2.08171 2.09706 2.08180 2.09708 2.09721 2.08171 2.09696 2.09637 2.09308 2.09373 2.09632 2.09309 2.09376 2.11759 2.12035 2.04524 2.11750 2.12043 2.04525 2.02999 2.16635 2.08685 2.02999 2.16638 2.08682 2.11490 2.09685 2.07143 2.11491 2.09683 2.07144 2.10752 2.10121 2.07446 2.10751 2.10126 2.07442 2.13050 2.08903 2.06366 2.13049 2.08903 2.06366 2.13822 2.07288 2.07208 2.13822 2.07291 2.07205 2.22019 1.99835 2.06464 2.22024 1.99831 2.06464 1.95397 1.95239 1.91031 1.88069 1.88185 1.88187 1.95270 1.95176 1.91109 1.88041 1.88281 1.88242 1.95348 1.91039 1.95302 1.88175 1.88060 1.88183 1.95270 1.91107 1.95169 1.88284 1.88051 1.88240 0.00665 -3.13454 -3.13678 0.00522 -1.06749 1.04552 3.13012 2.07593 -2.09424 -0.00964 -1.06030 1.05101 3.13641 2.07947 -2.09242 -0.00702 -0.00615 3.13479 3.14130 -0.00095 1.06347 -3.13452 -1.04952 -2.08398 0.00122 2.08621 1.05779 -3.13889 -1.05358 -2.07796 0.00854 2.09386 -3.13993 0.00192 0.00127 -3.14006 3.14005 -0.00048 -0.00116 3.14151 3.14061 -0.00080 -0.00036 3.14142 -3.14079 -0.00035 0.00018 3.14061 -0.00080 3.14106 3.14004 -0.00128 0.00091 -3.14093 -3.13996 0.00138 0.00195 -3.13940 -3.14041 0.00142 0.00034 3.14154 -3.14067 0.00052 -0.00053 3.14149 3.14052 -0.00065 0.00003 3.14089 -3.14097 -0.00011 -0.00029 3.14103 3.14104 -0.00081 0.00009 -3.14111 3.14151 0.00030 0.00007 -3.14128 3.14060 -0.00074 0.00027 3.14144 -3.14018 0.00099 -3.14147 0.00087 -0.00013 -3.14097 -0.00006 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00006 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00003 -0.00002 -0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 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0.00010 -0.00028 -0.00030 -0.00068 -0.00008 -0.00011 -0.00005 -0.00006 -0.00004 -0.00009 0.00000 0.00003 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00009 -0.00010 0.00019 0.00002 -0.00019 0.00018 -0.00004 0.00001 0.00003 0.00009 -0.00013 0.00004 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00013 0.00006 -0.00006 -0.00002 -0.00005 0.00005 -0.00009 0.00001 0.00002 0.00002 0.00000 0.00019 -0.00003 -0.00021 0.00004 0.00002 0.00000 -0.00013 0.00004 0.00010 -0.00002 -0.00005 0.00008 -0.00010 0.00016 -0.00048 -0.00022 0.00029 0.00026 0.00032 0.00068 0.00065 0.00071 -0.00012 -0.00012 -0.00018 -0.00050 -0.00051 -0.00056 0.00054 0.00063 -0.00128 -0.00119 0.00095 0.00109 0.00094 0.00276 0.00291 0.00275 0.00014 0.00006 0.00024 -0.00167 -0.00176 -0.00158 -0.00016 -0.00033 -0.00041 -0.00058 0.00019 0.00039 0.00044 0.00064 -0.00040 -0.00056 -0.00048 -0.00064 0.00041 0.00057 0.00050 0.00065 0.00029 0.00029 0.00032 0.00032 -0.00026 -0.00035 -0.00028 -0.00037 -0.00078 -0.00056 -0.00075 -0.00053 0.00027 0.00030 0.00033 0.00035 -0.00026 -0.00033 -0.00031 -0.00038 -0.00089 -0.00068 -0.00083 -0.00062 0.00005 0.00005 0.00022 0.00022 0.00010 0.00007 0.00026 0.00024 -0.00011 -0.00002 -0.00030 -0.00022 -0.00013 -0.00006 -0.00029 -0.00021 -0.00009 -0.00031 -0.00032 -0.00053 2.64751 2.77179 2.77147 2.64752 2.77178 2.77149 2.70945 2.70394 2.70946 2.70393 2.69672 2.69366 2.77193 2.69671 2.69366 2.77192 2.65101 2.06747 2.65102 2.06747 2.65489 2.06705 2.65489 2.06705 2.07140 2.07140 2.07488 2.07488 2.59726 2.07937 2.07937 2.09724 2.09691 2.08178 2.09721 2.09703 2.08170 2.09711 2.08178 2.09705 2.09721 2.08170 2.09701 2.09628 2.09298 2.09392 2.09634 2.09290 2.09394 2.11755 2.12036 2.04528 2.11760 2.12030 2.04529 2.03000 2.16637 2.08682 2.03001 2.16640 2.08678 2.11489 2.09681 2.07148 2.11489 2.09681 2.07149 2.10749 2.10122 2.07448 2.10748 2.10121 2.07449 2.13049 2.08903 2.06366 2.13048 2.08903 2.06367 2.13823 2.07287 2.07209 2.13823 2.07286 2.07210 2.22020 1.99832 2.06466 2.22027 1.99829 2.06463 1.95391 1.95253 1.91037 1.88063 1.88183 1.88182 1.95276 1.95167 1.91110 1.88043 1.88283 1.88241 1.95367 1.91036 1.95281 1.88179 1.88062 1.88183 1.95257 1.91111 1.95179 1.88281 1.88045 1.88248 0.00655 -3.13437 -3.13726 0.00500 -1.06720 1.04578 3.13044 2.07661 -2.09359 -0.00893 -1.06041 1.05089 3.13623 2.07896 -2.09292 -0.00758 -0.00561 3.13542 3.14002 -0.00214 1.06442 -3.13343 -1.04859 -2.08121 0.00412 2.08897 1.05793 -3.13884 -1.05334 -2.07963 0.00679 2.09228 -3.14009 0.00159 0.00086 -3.14065 3.14024 -0.00009 -0.00072 -3.14104 3.14021 -0.00136 -0.00084 3.14078 -3.14037 0.00022 0.00067 3.14126 -0.00051 3.14135 3.14036 -0.00097 0.00066 -3.14127 -3.14025 0.00101 0.00118 -3.13996 -3.14116 0.00088 0.00062 -3.14135 -3.14034 0.00088 -0.00078 3.14117 3.14021 -0.00103 -0.00086 3.14021 3.14139 -0.00073 -0.00025 3.14108 3.14126 -0.00060 0.00019 -3.14104 -3.14142 0.00054 -0.00004 -3.14130 3.14030 -0.00096 0.00014 3.14138 -3.14047 0.00077 -3.14157 0.00056 -0.00044 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.007240 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283549e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 3 17 18 4 19 20 7 9 8 10 11 13 15 12 14 16 11 21 12 22 13 23 14 24 25 26 27 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.401 1.4668 1.4666 1.401 1.4668 1.4667 1.4338 1.4309 1.4338 1.4309 1.427 1.4254 1.4668 1.427 1.4254 1.4668 1.4029 1.0941 1.4029 1.0941 1.4049 1.0938 1.4049 1.0938 1.0961 1.0961 1.098 1.098 1.3744 1.1004 1.1004 1.1098 1.1096 1.1016 1.1098 1.1097 1.1016 1.1097 1.1016 1.1097 1.1098 1.1016 1.1097 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 17 4 4 19 1 1 7 2 2 8 11 11 13 12 12 14 3 3 11 4 4 12 3 3 13 4 4 14 5 5 7 6 6 8 5 5 9 6 6 10 5 5 16 6 6 15 1 1 1 31 31 32 1 1 1 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 18 19 20 20 7 9 9 8 10 10 13 15 15 14 16 16 11 21 21 12 22 22 13 23 23 14 24 24 7 25 25 8 26 26 9 27 27 10 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.1132 119.9248 119.962 120.1104 119.9252 119.9636 121.3292 121.4869 117.1839 121.3241 121.4918 117.1842 116.3099 124.1227 119.5674 116.3097 124.1243 119.566 121.175 120.1409 118.6841 121.1753 120.1397 118.685 120.7518 120.3905 118.8577 120.7515 120.3932 118.8553 122.0684 119.6925 118.2391 122.0683 119.6926 118.2391 122.511 118.7675 118.7214 122.511 118.7691 118.7199 127.2075 114.4972 118.2953 127.2103 114.4946 118.295 111.9545 111.8639 109.4527 107.7557 107.8219 107.8232 111.8817 111.8277 109.4975 107.7395 107.877 107.8546 111.9263 109.4575 111.9 107.8164 107.7505 107.8206 111.8813 109.4963 111.8235 107.8785 107.745 107.8535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 17 17 18 18 3 3 3 18 18 18 3 3 3 17 17 17 19 19 20 20 4 4 4 20 20 20 4 4 4 19 19 19 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 5 5 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 15 15 15 3 3 3 3 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 9 7 9 31 32 33 31 32 33 34 35 36 34 35 36 8 10 8 10 37 38 39 37 38 39 40 41 42 40 41 42 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 7 25 7 25 9 27 9 27 16 29 16 29 8 26 8 26 10 28 10 28 15 30 15 30 5 25 5 25 6 26 6 26 5 27 5 27 6 28 6 28 6 30 6 0.381 -179.5956 -179.724 0.2993 -61.1629 59.904 179.3427 118.9422 -119.9909 -0.5522 -60.7504 60.2182 179.7028 119.1447 -119.8867 -0.4021 -0.3522 179.6103 179.9833 -0.0543 60.9324 -179.5948 -60.1333 -119.4031 0.0697 119.5311 60.6069 -179.8453 -60.3656 -119.0582 0.4896 119.9694 -179.9049 0.1099 0.0727 -179.9125 179.9114 -0.0273 -0.0662 -180.0049 179.9436 -0.0459 -0.0204 179.9901 -179.9538 -0.0202 0.0101 179.9437 -0.0458 179.9697 179.9111 -0.0735 0.0524 -179.9618 -179.9066 0.0793 0.112 -179.8744 -179.9325 0.0812 0.0196 -180.003 -179.9473 0.03 -0.0302 179.9944 179.9384 -0.0371 0.0015 179.9598 180.0356 -0.0061 -0.0168 179.968 179.9686 -0.0467 0.0053 -179.9724 -180.005 0.0173 0.0038 -179.982 179.9434 -0.0424 0.0157 179.9911 -179.9189 0.0565 -179.9931 0.05 -0.0072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.764348 3.345599 0.000000 2.143057 13.248400 2.817784 11.887695 5.235524 9.104208 4.174348 10.920088 2.869448 11.537301 5.175131 9.541263 4.202226 10.232665 6.589437 7.754660 3.286675 1.109698 13.763308 14.275678 4.671946 11.339187 2.330874 12.379071 6.178920 8.907790 4.684074 10.175969 6.792136 7.827930 3.762514 4.170653 3.357875 1.792629 0.000000 2.107840 14.372301 3.389954 12.986972 6.213654 10.128546 4.579053 12.107829 3.966211 12.510565 5.833818 10.708854 5.369810 11.155027 7.653509 8.710870 2.577382 1.101596 14.982460 15.320551 4.736996 12.603834 3.623090 13.283570 6.726715 10.157382 6.007241 10.968670 8.001930 8.618574 3.345464 3.359017 2.136900 1.787654 1.787330 0.000000 12.986077 2.144423 11.592813 2.827280 8.714736 5.242829 11.023160 2.878435 10.816189 4.182988 9.655375 4.209089 9.417035 5.180005 7.261075 6.630922 13.860454 13.688882 1.109716 3.284812 11.750849 2.331618 11.396793 4.684305 9.421973 4.676838 8.962099 6.191021 6.796577 7.372605 13.842018 13.705940 14.899243 13.458715 13.572399 14.766469 0.000000 14.230526 2.107509 12.829521 3.391168 9.926973 6.212560 12.155724 3.968130 12.133913 4.578143 10.761807 5.370029 10.734066 5.830585 8.460808 7.669011 15.028307 15.007842 1.101643 2.576728 12.811239 3.620136 12.769259 4.740853 10.412745 5.994521 10.344510 6.733317 8.101377 8.283841 14.904279 14.885618 16.090689 14.866212 14.859800 16.074820 1.786948 0.000000 12.974743 2.144108 11.581218 2.821517 8.703115 5.232765 11.011388 2.872061 10.804670 4.175269 9.643628 4.200508 9.405514 5.170434 7.249968 6.619817 13.850284 13.677003 1.109727 3.285315 11.738980 2.328940 11.385588 4.677218 9.410346 4.668769 8.950855 6.181037 6.786345 7.360962 13.715073 13.812398 14.890416 13.565739 13.441548 14.754228 1.792722 1.787006 0.000000 13.252445 2.143819 11.891497 2.821305 9.107933 5.239752 10.923468 4.178443 11.541277 2.873143 9.544591 5.179535 10.236604 4.206192 7.758682 6.593239 13.768465 14.279497 3.282308 1.109795 11.342213 4.675854 12.383361 2.332862 8.910758 6.183337 10.180014 4.687597 7.832446 6.795220 13.462050 13.562038 14.866001 14.334860 14.216081 15.265365 4.167350 3.347178 3.760625 0.000000 14.372327 2.107847 12.986994 3.389968 10.128606 6.213711 12.107760 4.578996 12.510678 3.966324 10.708796 5.833803 11.155171 5.369923 8.710944 7.653557 14.982589 15.320535 2.577403 1.101591 12.603674 4.736854 13.283773 3.623317 10.157237 6.726667 10.968870 6.007372 8.618681 8.001949 14.770454 14.750538 16.074880 15.267262 15.261809 16.340866 3.349395 2.136942 3.355258 1.787677 0.000000 13.249651 2.143003 11.889086 2.818727 9.105946 5.236977 10.920821 4.176142 11.539509 2.869879 9.542066 5.177020 10.235097 4.203058 7.756581 6.590798 13.764003 14.277709 3.287103 1.109661 11.339350 4.674048 12.381772 2.330254 8.907896 6.181093 10.179065 4.684516 7.830477 6.792882 13.576453 13.438570 14.860213 14.220889 14.327230 15.263739 3.766244 3.356380 4.169815 1.792671 1.787284 0.000000 1.6153447 0.0849711 0.0808922 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10331 LenP2D= 32636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.130227369977 -807.251127019977 -0.120899650000 -807.418770169527 -0.167643149550 -807.088969318926 0.329800850601 -807.423857546748 -0.334888227822 -807.463492864897 -0.039635318149 -807.463662787848 -0.000169922951 -807.463673480628 -0.000010692780 -807.463753585575 -0.000080104947 -807.463757619416 -0.000004033841 -807.463756080489 0.000001538927 -807.463758102279 -0.000002021791 -807.463758164547 -0.000000062267 -807.463758165529 -0.000000000982 -807.463758165593 -0.000000000064 -807.463758165628 -0.000000000035 -807.463758166 16 8.037977339535e+02 -4.580670586597e+03 1.616807196116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68524670e-03 2.95557664e-02 -5.43480088e-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 32 33 34 35 36 37 38 39 40 41 42 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 0.005384834 -0.012686861 -0.018201616 -0.005289309 0.014563047 -0.016793721 0.018015576 0.004239702 0.007191910 -0.017971555 -0.005060770 0.006497767 -0.013874095 0.004370987 0.000961297 0.013882870 -0.004373014 0.000652877 0.002199945 -0.005991694 0.001641597 -0.002227431 0.005806581 0.002261191 0.004267416 0.003695736 -0.003702577 -0.004248365 -0.003313258 -0.004157147 -0.000685389 -0.007549720 0.001262986 0.000703038 0.007388857 0.002058146 -0.000079100 0.005220639 -0.000455071 0.000078292 -0.005184894 -0.001022955 0.021606570 0.011668191 0.002379341 -0.021636470 -0.011858506 0.001043196 -0.000454660 0.008902262 0.013232605 -0.000250552 0.008965873 0.013284553 0.000348141 -0.010239820 0.012282549 0.000192261 -0.010312807 0.012234838 0.000414011 -0.002693479 0.001756545 -0.000459284 0.002493613 0.002055949 0.000634770 0.002401262 -0.002056620 -0.000653872 -0.002131140 -0.002264946 -0.002401082 -0.001799719 0.002449859 0.002339672 0.001455740 0.002642643 -0.002453452 0.003165408 -0.002030735 0.002468123 -0.002905004 -0.002363879 -0.005196670 0.002952484 -0.003417591 0.005261637 -0.002540630 -0.003662911 0.002425085 -0.000623573 -0.001266835 -0.002659211 -0.003558198 -0.005934790 0.000778092 0.001478601 -0.000690926 -0.002651943 -0.003796273 -0.005779168 0.002450899 -0.001318607 -0.000865135 0.000538996 -0.001270009 0.001144633 0.002694595 0.004217011 -0.005474846 -0.000754451 -0.001410883 -0.000875038 -0.002387453 0.000709163 -0.001252395 -0.002458818 0.001394853 -0.000710749 -0.000560269 0.001128359 0.001256251 0.002668607 0.004400487 -0.005311087 0.021636470 0.006497639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.484102054948 -807.484209936209 -0.000107881261 -807.484324902416 -0.000114966208 -807.484327758265 -0.000002855849 -807.484327209828 0.000000548437 -807.484327964274 -0.000000754446 -807.484327994459 -0.000000030185 -807.484327994849 -0.000000000391 -807.484327995080 -0.000000000231 -807.484327995080 0.000000000000 -807.484327995 10 8.031820743799e+02 -4.551041178410e+03 1.602417738049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015939 -14.015938 -9.933117 -9.933110 -9.926380 -9.926378 -9.926195 -9.926194 -9.889027 -9.889024 -9.887137 -9.887131 -9.886785 -9.886782 -9.886684 -9.886682 -9.885258 -9.885253 -9.879902 -9.879453 -0.860066 -0.860049 -0.757829 -0.752875 -0.701848 -0.674553 -0.669593 -0.669559 -0.648281 -0.648196 -0.639441 -0.602164 -0.575279 -0.539578 -0.531292 -0.523989 -0.503510 -0.480773 -0.466672 -0.463817 -0.432962 -0.431114 -0.409355 -0.409347 -0.408359 -0.400990 -0.390332 -0.388707 -0.371966 -0.362515 -0.362179 -0.360695 -0.360694 -0.358544 -0.349955 -0.346246 -0.335294 -0.334991 -0.319108 -0.316213 -0.314761 -0.312875 -0.289740 -0.281283 -0.270201 -0.269992 -0.246714 -0.209191 -0.209069 -0.201909 -0.163186 -0.132865 -0.049106 -0.019471 -0.018981 0.011863 0.055486 0.074274 0.074463 0.082978 0.086804 0.097585 0.098534 0.101909 0.106333 0.113592 0.125489 0.134008 0.136403 0.139213 0.139435 0.144765 0.145065 0.146012 0.146574 0.155108 0.160585 0.169782 0.174222 0.187277 0.187293 0.191170 0.199923 0.201756 0.212867 0.219797 0.219836 0.231338 0.235467 0.239091 0.240245 0.251973 0.254681 0.264583 0.281817 0.291937 0.300952 0.303855 0.306611 0.313468 0.321320 0.326609 0.328683 0.329222 0.331429 0.336168 0.339629 0.340953 0.349418 0.350432 0.357755 0.357820 0.358466 0.373752 0.374618 0.378007 0.380854 0.388418 0.394659 0.395922 0.397296 0.402939 0.412279 0.421652 0.422512 0.431652 0.434977 0.442517 0.451182 0.452751 0.461901 0.466071 0.467554 0.474758 0.481197 0.488880 0.513251 0.513854 0.522268 0.527276 0.532036 0.564970 0.565341 0.595108 0.609535 0.615903 0.619379 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15906 0.83125 0.80617 0.69865 0.93993 0.92754 1.23142 0.08174 0.03501 0.44009 1.15906 0.83125 0.80617 0.69865 0.93993 0.92740 1.23157 0.08173 0.03480 0.44029 1.17441 0.81408 0.76474 0.32945 0.82783 0.94409 0.79475 -0.08499 -0.15520 0.19667 1.17441 0.81408 0.76474 0.32945 0.82783 0.94413 0.79472 -0.08499 -0.15525 0.19673 1.17434 0.81395 0.75308 0.41336 0.90912 0.90932 0.79325 -0.13364 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0.73343 0.70365 0.88509 0.84955 0.95012 0.18473 0.13398 0.21758 1.17426 0.81439 0.73337 0.70369 0.91830 0.81651 0.95000 0.20935 0.11055 0.21763 1.17426 0.81439 0.73343 0.70364 0.88508 0.84947 0.95021 0.18471 0.13393 0.21762 0.51864 0.25030 0.51864 0.25029 0.51858 0.24936 0.51858 0.24936 0.51864 0.26453 0.51864 0.26452 0.51715 0.26411 0.51715 0.26411 0.51913 0.26917 0.51913 0.26918 0.51100 0.25657 0.51101 0.25610 0.51359 0.27201 0.51092 0.25661 0.51092 0.25620 0.51362 0.27226 0.51102 0.25638 0.51359 0.27201 0.51098 0.25630 0.51091 0.25662 0.51362 0.27226 0.51094 0.25618 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 32 33 34 35 36 37 38 39 40 41 42 N N C C C C 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 H H H H H H H H H H H -0.150871 -0.150853 0.394169 0.394162 0.550871 0.550866 -0.363114 -0.363089 -0.374752 -0.374752 -0.427039 -0.427076 -0.447668 -0.447650 -0.356426 -0.356398 -0.647981 -0.646775 -0.648047 -0.646732 0.231055 0.231063 0.232055 0.232054 0.216833 0.216835 0.218744 0.218743 0.211703 0.211695 0.232435 0.232889 0.214398 0.232469 0.232885 0.214112 0.232603 0.214403 0.232717 0.232476 0.214111 0.232878 0.00000 -1.91886920e-05 -1.32629601e-04 1.03555666e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0003 0.0026 0.0027 -52.7213 -106.4274 -130.2050 -3.0969 -0.0147 1.2661 43.7299 -9.9762 -33.7537 -3.0969 -0.0147 1.2661 -0.1021 -0.3856 -0.8466 -0.0916 -0.0775 -0.0462 -0.0653 -0.1524 -0.2314 0.1359 -11583.4552 -966.7519 -173.1060 -66.8855 -17.9398 37.9888 -18.4939 -25.9872 -24.5583 -2584.9586 -2880.9801 -209.2716 16.4808 -7.0477 12.2634 0 -807.484328 6.926E-9 1.217E-5 32.5121336,-7.4170485,-25.0950851,-2.3024424,-0.0109431,0.9413004 C01 [X(C18H22N2)] -0.0000192 -0.0001326 0.0010356 @ 0.000015825 -0.000010947 -0.000015665 -0.000017424 -0.000017283 0.000042634 0.000028138 -0.000012558 0.000021629 -0.000032655 0.000008596 0.000011932 0.000032225 -0.000000031 -0.000009761 -0.000038663 0.000001515 -0.000012908 0.000018358 -0.000006306 -0.000003844 -0.000003892 0.000015811 -0.000003217 0.000007047 0.000014648 0.000003124 -0.000009045 -0.000010293 0.000006873 -0.000012146 -0.000000538 0.000001137 0.000012065 0.000001615 0.000006382 -0.000005019 0.000003673 -0.000000464 -0.000001032 -0.000001367 0.000004157 -0.000002462 0.000023840 0.000018434 0.000006845 -0.000028040 0.000017792 -0.000029660 0.000033590 0.000021360 -0.000022290 0.000005979 0.000010410 0.000011042 -0.000002402 0.000002599 0.000028222 0.000009146 -0.000010666 0.000007751 -0.000000038 -0.000003578 -0.000000509 -0.000003536 -0.000009373 0.000002218 0.000002737 -0.000012706 -0.000010376 -0.000002341 -0.000008699 0.000000089 0.000003687 -0.000002653 0.000001508 -0.000003151 -0.000005386 -0.000003604 0.000001599 -0.000005880 0.000005605 0.000000040 -0.000000018 -0.000000705 -0.000005985 -0.000010144 0.000003187 0.000006828 -0.000005590 -0.000005143 -0.000001968 0.000002483 0.000000262 -0.000010003 -0.000007791 -0.000002974 -0.000001686 -0.000008844 -0.000004658 0.000004107 -0.000007934 -0.000001446 0.000002394 -0.000000376 -0.000005892 0.000002559 -0.000006710 -0.000004660 0.000008225 -0.000012696 0.000006596 -0.000004905 0.000000806 0.000009538 -0.000008992 -0.000006882 0.000005152 -0.000003186 0.000002220 0.000004319 -0.000002974 0.000003299 0.000008261 -0.000012061 -0.000005485 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,12,14,7,9,8,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s5;s6s15;s1;s1;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000291361 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,12,14,7,9,8,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s5;s6s15;s1;s1;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24969.inp" -scrdir="/scratch/" chk=000291361-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291361 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 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 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 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| 0.000082 0.000020 0.037443 0.006569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.499017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.9570423227 244 568 244 72 72 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 42 42 42 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 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,12,14,7,9,8,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s5;s6s15;s1;s1;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.449452 0.000000 1.401041 11.053194 0.000000 11.053194 1.401041 9.658321 0.000000 4.303805 8.164423 2.902771 6.775075 0.000000 8.164401 4.303805 6.775047 2.902770 3.920699 0.000000 2.471352 10.268410 1.433776 8.867875 2.475932 5.967357 0.000000 10.268503 2.471275 8.867972 1.433760 5.967445 2.475935 8.252778 0.000000 2.470699 10.494085 1.430852 9.128530 2.481572 6.345303 2.444896 8.173930 0.000000 10.493996 2.470763 9.128436 1.430856 6.345276 2.481575 8.173748 2.444890 8.801700 0.000000 3.753517 8.865956 2.471057 7.465591 1.427041 4.566112 1.402858 6.876505 2.814587 6.783234 0.000000 8.866051 3.753468 7.465690 2.471048 4.566203 1.427044 6.876526 1.402859 6.783398 2.814586 5.513674 0.000000 3.751027 9.120573 2.465125 7.766946 1.425414 5.041246 2.805054 6.778417 1.404911 7.518063 2.423098 5.393479 0.000000 9.120459 3.751070 7.766821 2.465127 5.041189 1.425414 6.778220 2.805051 7.518016 1.404913 5.393299 2.423097 6.286451 0.000000 5.769728 6.719332 4.368750 5.338575 1.466834 2.545370 3.839685 4.500647 3.806488 5.018991 2.556662 3.099757 2.499371 3.802293 0.000000 6.719305 5.769716 5.338535 4.368736 2.545351 1.466821 4.500573 3.839688 5.018977 3.806466 3.099682 2.556671 3.802300 2.499341 1.374410 0.000000 1.466828 13.151090 2.485279 11.750457 5.194648 8.849307 2.882811 11.106449 3.809776 11.037565 4.285585 9.718223 4.949961 9.636652 6.637176 7.382501 0.000000 1.466628 13.332797 2.482749 11.953980 5.195761 9.116436 3.809598 11.043660 2.880482 11.526340 4.953539 9.647986 4.285381 10.188896 6.615445 7.720083 2.539960 0.000000 13.150993 1.466785 11.750363 2.485208 8.849202 5.194508 11.106263 2.882608 11.037549 3.809756 9.718022 4.285385 9.636645 4.949892 7.382380 6.637021 13.971899 13.913096 0.000000 13.332837 1.466657 11.954017 2.482779 9.116520 5.195847 11.043606 3.809579 11.526471 2.880607 9.647945 4.953565 10.189062 4.285509 7.720188 6.615521 13.913238 14.312274 2.539969 0.000000 2.723170 10.856256 2.197268 9.465357 3.452194 6.599119 1.094058 8.979845 3.446228 8.639285 2.153678 7.638240 3.898817 7.234505 4.708618 5.153042 2.531877 4.183301 11.788781 11.519564 0.000000 10.856434 2.723033 9.465541 2.197245 6.599265 3.452208 8.979920 1.094062 8.639558 3.446220 7.638280 2.153693 7.234780 3.898820 5.153150 4.708641 11.789040 11.519713 2.531580 4.183212 9.775590 0.000000 2.727575 11.230673 2.197129 9.893815 3.456886 7.197790 3.448084 8.845278 1.093838 9.675268 3.908065 7.483367 2.157228 8.436699 4.656565 5.944150 4.187949 2.534876 11.667918 12.331614 4.370809 9.206098 0.000000 11.230492 2.727719 9.893630 2.197156 7.197701 3.456866 8.845001 3.448086 9.675191 1.093832 7.483124 3.908057 8.436682 2.157199 5.944124 4.656507 11.667835 12.331396 4.188037 2.535099 9.205715 4.370812 10.589767 0.000000 4.620087 8.429431 3.449912 7.045968 2.188065 4.219594 2.150507 6.658529 3.910467 6.192655 1.096136 5.376398 3.426666 4.787881 2.805123 2.825373 4.893130 5.916751 9.411168 9.072971 2.446631 7.530062 5.004078 6.777604 0.000000 8.429616 4.620016 7.046166 3.449901 4.219751 2.188068 6.658650 2.150508 6.192910 3.910466 5.376483 1.096137 4.788139 3.426667 2.825481 2.805151 9.411453 9.073101 4.892889 5.916755 7.530132 2.446649 6.777939 5.004070 5.460279 0.000000 4.627246 8.886736 3.450372 7.591291 2.178018 5.082547 3.902982 6.458507 2.159141 7.547426 3.422601 5.135847 1.097977 6.437717 2.695903 4.070183 5.921496 4.905647 9.243018 10.062133 4.996789 6.760563 2.460476 8.538617 4.343469 4.351153 0.000000 8.886563 4.627291 7.591102 3.450364 5.082461 2.178036 6.458250 3.902979 7.547317 2.159125 5.135627 3.422612 6.437668 1.097977 4.070173 2.695893 9.242972 10.061908 5.921440 4.905782 6.760222 4.996792 8.538561 2.460410 4.350860 4.343486 6.766047 0.000000 6.277874 6.548533 4.902910 5.234855 2.168157 2.790174 4.644069 4.157805 4.041474 5.215551 3.490288 2.796140 2.637268 4.195803 1.100356 2.129209 7.305610 6.921595 7.002536 7.701479 5.602563 4.603592 4.689744 6.235268 3.878503 2.159775 2.361944 4.702241 0.000000 6.548464 6.277827 5.234757 4.902843 2.790126 2.168115 4.157674 4.644030 5.215481 4.041389 2.796022 3.490270 4.195764 2.637178 2.129207 1.100356 7.002627 7.701335 7.305437 6.921632 4.603423 5.602547 6.235229 4.689611 2.159622 3.878518 4.702210 2.361865 3.098325 0.000000 2.144870 12.990502 2.829388 11.597087 5.246279 8.718721 2.881939 11.027639 4.184697 10.820003 4.212904 9.659754 5.182556 9.420676 6.634687 7.264924 1.109797 3.282369 13.865070 13.692821 2.335177 11.755497 4.684967 11.400274 4.680925 9.426489 6.193307 8.965266 7.376312 6.800178 0.000000 2.143615 12.970542 2.819458 11.577159 5.229619 8.699386 2.868937 11.007294 4.173548 10.800929 4.197124 9.639672 5.168009 9.401941 6.616403 7.246420 1.109615 3.287610 13.845693 13.673388 2.325986 11.734849 4.676329 11.381985 4.665235 9.406411 6.178851 8.947662 7.357624 6.783003 1.792757 0.000000 2.107480 14.230541 3.391154 12.829536 6.212596 9.926998 3.968285 12.155811 4.578030 12.133871 5.370167 10.761905 5.830518 10.734018 7.669059 8.460850 1.101635 2.576653 15.028209 15.007923 3.620443 12.811388 4.740601 12.769134 5.994732 10.412909 6.733219 10.344433 8.283884 8.101420 1.787070 1.786937 0.000000 2.143789 13.253608 2.822240 11.892813 5.240998 9.109482 4.180303 10.924295 2.873315 11.543234 5.181368 9.545447 4.206719 10.238708 6.594400 7.760363 3.282826 1.109784 13.768852 14.281532 4.678170 11.342656 2.331762 12.385654 6.185499 8.911080 4.687692 10.182679 6.795829 7.834691 4.166450 3.764349 3.345599 0.000000 2.143057 13.248400 2.817784 11.887695 5.235524 9.104207 4.174347 10.920088 2.869447 11.537300 5.175130 9.541263 4.202226 10.232665 6.589437 7.754659 3.286674 1.109697 13.763308 14.275678 4.671945 11.339187 2.330874 12.379070 6.178919 8.907790 4.684073 10.175968 6.792135 7.827929 3.762514 4.170652 3.357875 1.792629 0.000000 2.107840 14.372301 3.389954 12.986971 6.213654 10.128545 4.579052 12.107829 3.966211 12.510564 5.833818 10.708854 5.369810 11.155027 7.653509 8.710869 2.577382 1.101596 14.982460 15.320550 4.736996 12.603833 3.623090 13.283570 6.726715 10.157381 6.007241 10.968670 8.001929 8.618574 3.345463 3.359017 2.136899 1.787654 1.787330 0.000000 12.986077 2.144423 11.592813 2.827280 8.714736 5.242830 11.023160 2.878435 10.816189 4.182988 9.655375 4.209089 9.417035 5.180005 7.261075 6.630922 13.860453 13.688882 1.109716 3.284812 11.750849 2.331619 11.396793 4.684305 9.421973 4.676838 8.962099 6.191021 6.796577 7.372605 13.842018 13.705940 14.899244 13.458715 13.572399 14.766469 0.000000 14.230525 2.107509 12.829521 3.391168 9.926973 6.212560 12.155724 3.968130 12.133913 4.578143 10.761807 5.370028 10.734066 5.830584 8.460807 7.669011 15.028306 15.007842 1.101642 2.576729 12.811239 3.620136 12.769258 4.740852 10.412744 5.994521 10.344510 6.733317 8.101377 8.283840 14.904279 14.885618 16.090689 14.866212 14.859799 16.074819 1.786948 0.000000 12.974743 2.144108 11.581218 2.821518 8.703114 5.232765 11.011388 2.872061 10.804670 4.175269 9.643628 4.200507 9.405514 5.170434 7.249967 6.619817 13.850283 13.677003 1.109728 3.285316 11.738980 2.328939 11.385588 4.677218 9.410346 4.668769 8.950855 6.181037 6.786345 7.360962 13.715073 13.812397 14.890416 13.565739 13.441548 14.754227 1.792722 1.787006 0.000000 13.252445 2.143819 11.891497 2.821305 9.107933 5.239753 10.923469 4.178443 11.541277 2.873144 9.544592 5.179535 10.236604 4.206192 7.758682 6.593240 13.768465 14.279498 3.282308 1.109795 11.342214 4.675855 12.383361 2.332863 8.910759 6.183338 10.180014 4.687597 7.832446 6.795220 13.462050 13.562038 14.866002 14.334861 14.216081 15.265365 4.167350 3.347177 3.760625 0.000000 14.372326 2.107847 12.986994 3.389967 10.128606 6.213711 12.107760 4.578996 12.510678 3.966324 10.708796 5.833802 11.155170 5.369922 8.710943 7.653557 14.982588 15.320535 2.577402 1.101591 12.603674 4.736854 13.283773 3.623316 10.157237 6.726667 10.968870 6.007372 8.618681 8.001948 14.770454 14.750538 16.074880 15.267262 15.261809 16.340866 3.349395 2.136942 3.355258 1.787676 0.000000 13.249651 2.143003 11.889086 2.818727 9.105946 5.236977 10.920821 4.176142 11.539509 2.869879 9.542066 5.177019 10.235097 4.203058 7.756581 6.590799 13.764003 14.277709 3.287103 1.109660 11.339350 4.674049 12.381772 2.330253 8.907897 6.181094 10.179066 4.684516 7.830477 6.792882 13.576454 13.438570 14.860213 14.220889 14.327230 15.263738 3.766244 3.356380 4.169815 1.792671 1.787283 0.000000 C18H22N2 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 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,12,14,7,9,8,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s5;s6s15;s1;s1;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6153446 0.0849711 0.0808922 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= 13530 NPrTT= 68382 LenC2= 10331 LenP2D= 32636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.153796307927 -807.260655315160 -0.106859007234 -807.413240296013 -0.152584980853 -806.834523719360 0.578716576653 -807.412214899116 -0.577691179756 -807.484022709611 -0.071807810496 -807.484279477555 -0.000256767943 -807.484292453179 -0.000012975624 -807.484297617706 -0.000005164527 -807.484333181809 -0.000035564102 -807.484336728239 -0.000003546430 -807.484336169811 0.000000558428 -807.484336857896 -0.000000688085 -807.484336862694 -0.000000004798 -807.484336863091 -0.000000000397 -807.484336863228 -0.000000000136 -807.484336863249 -0.000000000021 -807.484336863 17 8.031820339768e+02 -4.551041260446e+03 1.602417847283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.49D+03 4.65D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.73D+02 4.81D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D+00 2.05D-01. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.13D-03 4.45D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.08D-07 2.98D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.50D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.98D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 592.188 6.604 198.473 -0.026 0.139 103.053 1078.082 35.233 411.257 -0.156 0.417 159.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3767.900S 2018-04-11T08:27:26.000+02:00 -14.01593 -14.01593 -9.93312 -9.93311 -9.92638 -9.92638 -9.92619 -9.92619 -9.88903 -9.88902 -9.88714 -9.88713 -9.88678 -9.88678 -9.88668 -9.88668 -9.88526 -9.88525 -9.87990 -9.87945 -0.86006 -0.86005 -0.75783 -0.75287 -0.70185 -0.67455 -0.66959 -0.66956 -0.64828 -0.64820 -0.63944 -0.60216 -0.57528 -0.53958 -0.53129 -0.52399 -0.50351 -0.48077 -0.46667 -0.46382 -0.43296 -0.43111 -0.40935 -0.40935 -0.40836 -0.40099 -0.39033 -0.38871 -0.37197 -0.36251 -0.36218 -0.36070 -0.36070 -0.35854 -0.34995 -0.34624 -0.33529 -0.33499 -0.31911 -0.31621 -0.31476 -0.31287 -0.28974 -0.28128 -0.27020 -0.26999 -0.24671 -0.20919 -0.20907 -0.20191 -0.16318 -0.13286 -0.04910 -0.01947 -0.01898 0.01186 0.05549 0.07428 0.07447 0.08298 0.08681 0.09759 0.09853 0.10191 0.10634 0.11359 0.12549 0.13401 0.13641 0.13921 0.13945 0.14480 0.14507 0.14601 0.14659 0.15511 0.16058 0.16978 0.17422 0.18727 0.18729 0.19117 0.19992 0.20176 0.21287 0.21980 0.21984 0.23135 0.23547 0.23909 0.24025 0.25197 0.25468 0.26459 0.28182 0.29193 0.30095 0.30385 0.30661 0.31347 0.32132 0.32659 0.32869 0.32919 0.33143 0.33617 0.33963 0.34094 0.34942 0.35042 0.35775 0.35782 0.35847 0.37375 0.37461 0.37801 0.38085 0.38842 0.39465 0.39592 0.39730 0.40294 0.41227 0.42164 0.42250 0.43166 0.43497 0.44251 0.45118 0.45275 0.46189 0.46607 0.46756 0.47476 0.48120 0.48888 0.51324 0.51385 0.52226 0.52727 0.53204 0.56497 0.56534 0.59512 0.60954 0.61590 0.61937 0.64796 0.66551 0.67326 0.67564 0.67676 0.69486 0.70678 0.72925 0.76288 0.77379 0.78168 0.78539 0.79468 0.83952 0.84286 0.88002 0.91536 0.92047 0.93400 0.94982 0.95340 0.98200 0.98349 0.99199 1.02353 1.02729 1.03571 1.05557 1.05666 1.05694 1.06508 1.07089 1.07128 1.09604 1.10096 1.10162 1.11540 1.11840 1.13460 1.13645 1.14551 1.15339 1.16279 1.23556 1.24363 1.29288 1.30256 1.31684 1.31825 1.37573 1.38315 1.39209 1.47292 1.49160 1.50190 1.56036 1.58681 22.28913 22.42164 22.52952 22.52957 22.54341 22.57315 22.57355 22.58542 22.59511 22.59593 22.63203 22.64839 22.73092 22.76865 22.77871 22.79355 22.80512 22.83592 31.55865 31.55936 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 32 33 34 35 36 37 38 39 40 41 42 N N C C C C 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 H H H H H H H H H H H -0.150894 -0.150875 0.394160 0.394153 0.550890 0.550883 -0.363123 -0.363098 -0.374740 -0.374740 -0.427069 -0.427105 -0.447664 -0.447645 -0.356449 -0.356419 -0.648035 -0.646699 -0.648097 -0.646667 0.231047 0.231056 0.232064 0.232062 0.216838 0.216840 0.218751 0.218749 0.211716 0.211706 0.232442 0.232912 0.214409 0.232467 0.232874 0.214095 0.232609 0.214414 0.232739 0.232477 0.214097 0.232868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.150894 -0.150875 0.394160 0.394153 0.550890 0.550883 -0.132075 -0.132041 -0.142676 -0.142678 -0.210232 -0.210265 -0.228914 -0.228896 -0.144733 -0.144713 0.031729 0.032737 0.031665 0.032774 0.00000 5.34950043e-06 8.13921737e-05 1.03858244e-03 5.92187904e+02 6.60441858e+00 1.98473124e+02 -2.56134489e-02 1.38567199e-01 1.03053354e+02 -4.8304 -0.0009 0.0012 0.0012 9.0314 10.4167 21.5751 25.8101 47.6220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5749 25.8100 47.6219 55.7468 71.9434 73.4081 92.7163 100.0129 135.1656 139.1805 157.5426 182.6992 206.7223 206.8219 231.8794 232.6101 247.5007 294.2548 350.7804 354.2104 399.0026 419.1593 420.8881 422.9026 427.7964 472.9538 502.3997 506.8782 512.0890 538.9747 566.6201 633.8102 640.7896 701.6782 726.7104 731.1553 745.2192 800.6357 801.6895 808.6166 821.0219 821.2444 866.7582 875.3489 932.5916 942.5555 945.1525 945.2186 948.6848 950.5786 976.3652 995.6093 996.6427 1056.4667 1056.5354 1109.4532 1109.4719 1110.1272 1110.1346 1131.1028 1134.6902 1165.9485 1167.1138 1197.1379 1202.4124 1223.9662 1251.8307 1264.5912 1264.6217 1299.2437 1307.0708 1338.2516 1339.5136 1361.8044 1362.2293 1375.8992 1387.2345 1427.4560 1428.7417 1444.2231 1445.9939 1459.2364 1460.0628 1462.6468 1462.6478 1473.4038 1473.4165 1495.1899 1495.5937 1507.3396 1509.0663 1523.5009 1532.6148 1551.4560 1556.5277 1620.9786 1635.3645 1644.3279 2933.4957 2933.5399 2941.2463 2942.3993 2996.9398 2996.9753 2999.5112 2999.5952 3077.2188 3087.7570 3092.7287 3092.7557 3102.3690 3102.4322 3111.6064 3111.9667 3126.7060 3126.8076 3158.4816 3158.5556 3163.2149 3163.5507 3.3817 3.8286 4.4187 4.2053 2.3831 2.4048 2.6118 2.0493 4.8026 1.7300 1.6797 4.5087 1.1087 1.1055 3.2729 1.8055 2.2011 3.6651 3.2701 3.8436 4.2430 2.9086 3.1616 3.3514 4.2068 3.5762 3.6580 2.2855 3.3470 2.1508 4.0101 7.2078 7.0457 4.7115 3.0060 4.8995 3.4743 1.3426 1.2622 1.6134 1.8148 5.9151 4.3251 1.9336 1.3469 1.4980 3.1434 3.1539 1.3603 1.3639 1.1664 2.9028 2.8405 1.4869 1.4882 1.3020 1.3032 1.2513 1.2525 1.5345 1.5880 1.7485 1.6985 1.5278 1.1244 1.5420 1.2636 2.9210 2.8956 2.4260 1.4939 1.3591 1.5571 3.0513 3.7268 4.8476 3.6072 1.3684 1.2946 2.3524 2.5105 1.2160 1.2161 1.0405 1.0403 1.0464 1.0464 1.0951 1.0963 1.1876 1.0828 2.2003 2.8640 6.5110 5.9333 5.3653 6.1807 5.6170 1.0369 1.0369 1.0394 1.0396 1.0990 1.0989 1.1029 1.1028 1.0906 1.0858 1.0956 1.0956 1.0937 1.0937 1.0890 1.0888 1.0872 1.0874 1.0933 1.0933 1.0934 1.0935 0.0009 0.0015 0.0059 0.0077 0.0073 0.0076 0.0132 0.0121 0.0517 0.0197 0.0246 0.0887 0.0279 0.0279 0.1037 0.0576 0.0794 0.1870 0.2371 0.2841 0.3980 0.3011 0.3300 0.3532 0.4536 0.4713 0.5440 0.3460 0.5171 0.3681 0.7586 1.7060 1.7045 1.3667 0.9353 1.5432 1.1368 0.5071 0.4780 0.6215 0.7208 2.3505 1.9144 0.8729 0.6902 0.7841 1.6545 1.6602 0.7213 0.7261 0.6551 1.6953 1.6624 0.9778 0.9788 0.9442 0.9451 0.9086 0.9095 1.1567 1.2046 1.4004 1.3632 1.2901 0.9578 1.3610 1.1667 2.7522 2.7284 2.4128 1.5038 1.4341 1.6461 3.3340 4.0746 5.4069 4.0900 1.6429 1.5571 2.8909 3.0928 1.5255 1.5275 1.3115 1.3113 1.3384 1.3384 1.4424 1.4448 1.5899 1.4529 3.0089 3.9636 9.2338 8.4696 8.3061 9.7391 8.9482 5.2572 5.2573 5.2978 5.3028 5.8156 5.8153 5.8462 5.8461 6.0849 6.0995 6.1744 6.1745 6.2022 6.2021 6.2122 6.2125 6.2626 6.2639 6.4259 6.4265 6.4460 6.4477 1.2734 1.9622 1.3971 0.0001 0.0000 0.0145 10.2649 0.0010 0.0000 0.0692 0.0001 0.0000 0.0012 0.0009 0.5770 0.0165 7.2981 0.0001 0.0013 5.6925 0.4356 0.0006 0.0000 0.1213 6.1910 0.0000 5.6386 0.0015 21.6457 44.1443 0.0001 0.0000 0.5182 3.5312 0.0001 0.0002 3.1642 0.0001 0.2557 0.0001 149.1522 1.0257 0.0000 0.0000 6.1562 0.0020 0.0080 91.5381 0.1228 0.0000 56.3865 0.0000 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