Gaussian 09 GINC-KIMIK2023 CBGUSER 000005524 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21152.inp" -scrdir="/scratch/" chk=000005524.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 000005524 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 14 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 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 15 15 15 16 16 10 14 27 14 15 33 14 16 5 6 17 18 7 19 20 9 10 8 21 22 9 23 24 11 12 13 25 13 26 28 16 29 30 31 32 1.4149 1.3424 1.0147 1.3627 1.4312 1.0124 1.3117 1.4945 1.5274 1.5085 1.0964 1.0973 1.5233 1.0975 1.0958 1.4071 1.4032 1.5276 1.0974 1.0958 1.5084 1.0966 1.0973 1.4031 1.3944 1.3945 1.0873 1.3918 1.0844 1.0861 1.534 1.0939 1.0938 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 14 15 14 5 5 5 6 6 17 4 4 4 7 7 19 4 4 9 5 5 5 8 8 21 7 7 7 9 9 23 6 6 8 1 1 6 9 9 13 10 10 13 11 11 12 1 1 2 2 2 2 16 16 29 3 3 3 15 15 31 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 27 27 15 33 33 16 6 17 18 17 18 18 7 19 20 19 20 20 9 10 10 8 21 22 21 22 22 9 23 24 23 24 24 8 11 11 6 12 12 13 25 25 13 26 26 12 28 28 2 3 3 16 29 30 29 30 30 15 31 32 31 32 32 127.5007 114.896 117.347 110.5433 125.768 123.6881 104.3336 113.2435 107.178 109.176 110.6808 108.3513 108.0876 110.4576 109.9413 109.6331 109.5132 110.1933 107.0398 121.5113 119.0351 119.3961 110.4774 109.5267 110.2134 109.8988 109.6122 107.0492 113.2684 108.693 109.2421 109.9038 108.0073 107.571 121.5157 119.3976 119.0306 121.185 118.1884 120.6254 120.6245 120.2267 119.1485 119.9666 123.0654 116.8706 119.9698 119.9336 120.0916 117.1159 126.782 116.102 101.2024 111.5085 111.4897 111.554 111.542 109.3759 107.8181 109.4199 109.4034 110.9759 110.9822 108.2234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 14 14 27 27 10 10 27 27 15 15 33 33 14 14 14 33 33 33 16 16 14 14 14 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 5 5 5 21 21 21 22 22 22 7 7 23 23 24 24 6 6 8 8 1 1 6 6 9 9 25 25 10 10 26 26 2 2 2 29 29 29 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 6 12 6 12 2 3 2 3 1 3 1 3 16 29 30 16 29 30 1 2 15 31 32 7 19 20 7 19 20 7 19 20 9 10 9 10 9 10 8 21 22 8 21 22 8 21 22 8 11 8 11 1 12 1 12 9 23 24 9 23 24 9 23 24 6 11 6 11 6 11 13 25 13 25 13 26 13 26 12 28 12 28 11 28 11 28 3 31 32 3 31 32 3 31 32 149.6906 -29.9174 -24.2888 156.1032 179.8562 -0.0843 -6.2925 173.7669 -179.8619 0.085 -0.1143 179.8327 -0.1864 -118.9105 118.5155 -179.9403 61.3356 -61.2384 -179.9914 0.0676 -0.1828 -120.9805 120.6128 -47.1872 73.7829 -168.8045 -169.5362 -48.566 68.8465 73.6198 -165.41 -47.9975 18.4305 -164.3457 138.8083 -43.9679 -102.8421 74.3818 62.3556 -58.8376 -176.3589 -58.869 179.9378 62.4165 -176.3589 62.4479 -55.0734 -3.7981 178.9523 178.9879 1.7383 1.8418 -178.5597 179.1253 -1.2762 -47.0475 -169.5077 73.385 73.9246 -48.5356 -165.643 -168.6889 68.8509 -48.2565 18.2833 -164.4572 140.0682 -42.6722 -102.8477 74.4118 -1.2373 178.9587 -178.5558 1.6402 179.8913 -3.8111 0.2809 176.5786 0.2418 -178.9401 -179.9521 0.8659 0.2431 179.4237 -176.2789 2.9017 0.2217 120.0399 -119.5801 118.9131 -121.2686 -0.8887 -118.4425 1.3758 121.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7770 LenP2D= 25813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00536 0.00703 0.00740 0.01098 0.01294 0.01563 0.01627 0.01791 0.01863 0.01990 0.02024 0.02098 0.02125 0.02176 0.02204 0.02331 0.02473 0.02768 0.03105 0.04097 0.04385 0.04413 0.04704 0.04994 0.05353 0.05731 0.05814 0.06095 0.06154 0.07223 0.07823 0.08069 0.08263 0.08870 0.09268 0.09486 0.09550 0.11188 0.11612 0.11675 0.12169 0.15151 0.15997 0.16000 0.16027 0.16037 0.18454 0.19129 0.22068 0.22142 0.22905 0.23480 0.24265 0.24730 0.25092 0.27410 0.28590 0.28832 0.28889 0.29516 0.30917 0.31659 0.32247 0.33860 0.33961 0.33977 0.34010 0.34045 0.34076 0.34151 0.34192 0.34223 0.34307 0.34364 0.34899 0.35219 0.35268 0.35687 0.38934 0.40640 0.41759 0.42015 0.44252 0.45282 0.45617 0.45749 0.46757 0.47464 0.50987 0.53000 0.57885 0.65952 RFO step: Lambda=-1.15746331D-07. 1 2 3 0.00144043 0.00000144 0.00000000 0.00000104 0.00000017 0.00000017 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 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 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 D93 D94 D95 2.68757 2.63150 1.92527 2.66221 2.78783 1.92165 2.49683 2.83069 2.92219 2.89327 2.10209 2.10389 2.91350 2.09457 2.09112 2.68334 2.71084 2.91407 2.09498 2.09094 2.88833 2.09161 2.09887 2.67987 2.67811 2.66265 2.07305 2.66413 2.06492 2.07114 2.98719 2.09209 2.09266 2.08890 2.08934 2.24444 2.01810 2.02062 1.91453 2.20648 2.16215 1.85847 1.98835 1.88334 1.89742 1.92365 1.90775 1.85868 1.93444 1.91123 1.91149 1.89800 1.93837 1.86898 2.11838 2.08992 2.07470 1.90858 1.91147 1.92943 1.91982 1.92226 1.87205 1.97254 1.92843 1.89670 1.90504 1.90529 1.85180 2.11815 2.09055 2.07448 2.05084 2.12058 2.11175 2.10479 2.07975 2.09864 2.07786 2.07088 2.13443 2.10635 2.09603 2.08075 2.04579 2.22206 2.01533 1.76156 1.94974 1.94978 1.95590 1.95560 1.89041 1.87475 1.91205 1.91148 1.94417 1.94366 1.87775 3.12264 -0.02406 -0.02706 3.10943 -3.13838 0.00385 0.01133 -3.12963 -3.13461 0.00642 -0.00021 3.14082 -0.01268 -2.09409 2.06840 3.13589 1.05448 -1.06622 -3.13833 0.00389 -0.01189 -2.12611 2.10140 -0.75946 1.33450 -2.90410 -2.90149 -0.80752 1.23706 1.37249 -2.81673 -0.77215 0.21335 -2.94875 2.33316 -0.82894 -1.91291 1.20819 1.10073 -1.00418 -3.06323 -1.00112 -3.10603 1.11811 -3.05346 1.12481 -0.93423 -0.00208 -3.14089 -3.12335 0.02103 -0.01460 3.13208 3.10701 -0.02950 -0.87998 -3.02035 1.23778 1.21983 -0.92054 -2.94560 -3.00354 1.13927 -0.88578 0.34481 -2.79954 2.49816 -0.64619 -1.76809 1.37074 0.00068 -3.13733 -3.13820 0.00698 -3.12054 0.01400 0.01576 -3.13287 -0.01485 3.13860 3.12312 -0.00662 0.00654 3.13638 -3.12774 0.00210 0.01471 2.10862 -2.07821 2.09168 -2.09760 -0.00124 -2.06217 0.03174 2.12810 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00011 -0.00006 -0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 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-0.00087 0.00127 0.00143 0.00153 0.00132 0.00148 0.00158 0.00147 0.00163 0.00172 2.68748 2.63161 1.92523 2.66221 2.78787 1.92164 2.49666 2.83059 2.92218 2.89317 2.10206 2.10395 2.91356 2.09455 2.09108 2.68331 2.71082 2.91404 2.09494 2.09090 2.88824 2.09157 2.09889 2.67985 2.67817 2.66260 2.07302 2.66408 2.06493 2.07114 2.98715 2.09201 2.09263 2.08882 2.08930 2.24450 2.01821 2.02046 1.91444 2.20650 2.16221 1.85852 1.98847 1.88354 1.89730 1.92346 1.90781 1.85861 1.93452 1.91129 1.91148 1.89786 1.93845 1.86890 2.11853 2.08978 2.07470 1.90835 1.91154 1.92941 1.91982 1.92239 1.87210 1.97233 1.92867 1.89651 1.90518 1.90534 1.85177 2.11797 2.09055 2.07466 2.05066 2.12074 2.11177 2.10477 2.07975 2.09865 2.07778 2.07068 2.13471 2.10641 2.09600 2.08071 2.04567 2.22214 2.01538 1.76157 1.94975 1.94963 1.95599 1.95555 1.89051 1.87471 1.91216 1.91132 1.94424 1.94361 1.87782 3.12186 -0.02461 -0.02660 3.11012 -3.13976 0.00258 0.00870 -3.13215 -3.13379 0.00714 -0.00040 3.14054 -0.01386 -2.09538 2.06709 3.13568 1.05416 -1.06656 -3.13826 0.00406 -0.01282 -2.12718 2.10028 -0.75840 1.33549 -2.90319 -2.90040 -0.80652 1.23800 1.37362 -2.81568 -0.77117 0.21230 -2.94970 2.33231 -0.82969 -1.91392 1.20727 1.10078 -1.00403 -3.06318 -1.00110 -3.10591 1.11813 -3.05331 1.12506 -0.93409 -0.00228 -3.14104 -3.12363 0.02079 -0.01476 3.13168 3.10694 -0.02981 -0.88124 -3.02183 1.23631 1.21851 -0.92207 -2.94712 -3.00471 1.13789 -0.88716 0.34618 -2.79822 2.49981 -0.64459 -1.76637 1.37242 0.00123 -3.13693 -3.13760 0.00743 -3.12026 0.01495 0.01629 -3.13168 -0.01518 3.13824 3.12293 -0.00683 0.00634 3.13620 -3.12863 0.00123 0.01598 2.11005 -2.07668 2.09300 -2.09612 0.00034 -2.06070 0.03337 2.12982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.006400 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.460186e-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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 15 15 15 16 16 10 14 27 14 15 33 14 16 5 6 17 18 7 19 20 9 10 8 21 22 9 23 24 11 12 13 25 13 26 28 16 29 30 31 32 1.4222 1.3925 1.0188 1.4088 1.4753 1.0169 1.3213 1.4979 1.5464 1.5311 1.1124 1.1133 1.5418 1.1084 1.1066 1.42 1.4345 1.5421 1.1086 1.1065 1.5284 1.1068 1.1107 1.4181 1.4172 1.409 1.097 1.4098 1.0927 1.096 1.5808 1.1071 1.1074 1.1054 1.1056 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 14 14 15 14 5 5 5 6 6 17 4 4 4 7 7 19 4 4 9 5 5 5 8 8 21 7 7 7 9 9 23 6 6 8 1 1 6 9 9 13 10 10 13 11 11 12 1 1 2 2 2 2 16 16 29 3 3 3 15 15 31 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 27 27 15 33 33 16 6 17 18 17 18 18 7 19 20 19 20 20 9 10 10 8 21 22 21 22 22 9 23 24 23 24 24 8 11 11 6 12 12 13 25 25 13 26 26 12 28 28 2 3 3 16 29 30 29 30 30 15 31 32 31 32 32 128.5972 115.6285 115.7728 109.6946 126.422 123.882 106.4827 113.924 107.9077 108.7141 110.2171 109.3061 106.4948 110.8355 109.5052 109.5203 108.7475 111.0604 107.0848 121.3743 119.7438 118.8717 109.3534 109.5192 110.5483 109.9977 110.1376 107.2605 113.0182 110.4908 108.6732 109.1507 109.1652 106.1002 121.3611 119.7796 118.8591 117.5043 121.5005 120.9945 120.5954 119.1608 120.2435 119.0525 118.6525 122.2937 120.6849 120.0936 119.2181 117.215 127.3148 115.4702 100.93 111.7121 111.7143 112.0651 112.0478 108.3128 107.4151 109.5521 109.5199 111.3927 111.3637 107.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 14 14 27 27 10 10 27 27 15 15 33 33 14 14 14 33 33 33 16 16 14 14 14 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 5 5 5 21 21 21 22 22 22 7 7 23 23 24 24 6 6 8 8 1 1 6 6 9 9 25 25 10 10 26 26 2 2 2 29 29 29 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 6 12 6 12 2 3 2 3 1 3 1 3 16 29 30 16 29 30 1 2 15 31 32 7 19 20 7 19 20 7 19 20 9 10 9 10 9 10 8 21 22 8 21 22 8 21 22 8 11 8 11 1 12 1 12 9 23 24 9 23 24 9 23 24 6 11 6 11 6 11 13 25 13 25 13 26 13 26 12 28 12 28 11 28 11 28 3 31 32 3 31 32 3 31 178.9141 -1.3785 -1.5503 178.1571 -179.816 0.2205 0.6489 -179.3146 -179.5999 0.368 -0.012 179.9559 -0.7263 -119.9823 118.5106 179.6732 60.4172 -61.09 -179.8133 0.2227 -0.6811 -121.8171 120.4012 -43.5141 76.4614 -166.3928 -166.2429 -46.2675 70.8784 78.6377 -161.3868 -44.241 12.2238 -168.9508 133.68 -47.4945 -109.6015 69.2239 63.0671 -57.5354 -175.5101 -57.3598 -177.9624 64.063 -174.9504 64.4471 -53.5276 -0.1193 -179.9598 -178.9547 1.2047 -0.8363 179.4547 178.0185 -1.6905 -50.4192 -173.0536 70.9194 69.8911 -52.7433 -168.7704 -172.0901 65.2755 -50.7515 19.756 -160.402 143.134 -37.024 -101.3041 78.5379 0.0388 -179.7557 -179.8057 0.3998 -178.794 0.8024 0.9032 -179.5003 -0.8508 179.8285 178.9414 -0.3792 0.3749 179.7014 -179.2061 0.1204 0.843 120.815 -119.0725 119.8446 -120.1835 -0.0709 -118.1534 1.8186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307959 0.000000 2.373101 2.269481 0.000000 2.870346 4.813418 5.033725 0.000000 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2.138458 7.117658 8.595226 6.478507 9.354453 8.926799 7.461199 5.096553 7.302318 4.879264 6.127114 3.009168 2.234847 1.105631 6.681828 7.204797 8.746661 9.175583 9.383098 10.418672 9.583171 9.293368 8.264794 3.969255 4.993011 6.337777 2.399408 2.997973 1.784069 0.000000 2.682492 1.016895 3.271818 4.636227 6.056927 4.904338 7.138840 7.390189 6.298450 4.103895 6.917735 5.019418 6.376835 2.172527 2.209776 3.350608 4.026836 4.373868 6.430542 6.216903 7.054729 8.111727 8.229650 7.887970 8.013787 4.860338 2.380704 7.169907 2.631385 2.634966 4.081417 4.066883 0.000000 1.1652742 0.2819402 0.2300504 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= 189 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7722 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.593189179106 -668.614643215430 -0.021454036324 -668.822415687624 -0.207772472193 -668.123672637135 0.698743050488 -668.843439653246 -0.719767016111 -668.918597318651 -0.075157665405 -668.918831677334 -0.000234358683 -668.918926062294 -0.000094384960 -668.918953533428 -0.000027471134 -668.919064068722 -0.000110535294 -668.919064299301 -0.000000230579 -668.919064495397 -0.000000196096 -668.919064673601 -0.000000178204 -668.919064709909 -0.000000036308 -668.919064710446 -0.000000000538 -668.919064710529 -0.000000000083 -668.919064710525 0.000000000004 -668.919064711 17 6.666299594601e+02 -3.699565077096e+03 1.292236212453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27104396e-01 -1.64611960e+00 5.59856468e-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 7 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 1 1 1 1 1 1 1 -0.046608030 -0.015999967 0.012170206 0.000581154 -0.033176017 0.014645294 0.005940080 0.010132395 -0.004453595 -0.002016462 -0.001393151 -0.005792512 -0.002044465 -0.003233791 0.002171282 -0.004033939 -0.008932375 0.001246892 -0.004120983 -0.000509087 -0.001808880 -0.001887974 -0.002587920 0.003155847 -0.001880754 0.002134653 -0.001083470 0.017144892 0.007454139 -0.000928955 -0.006223790 0.005043412 -0.001306476 0.005784711 0.020073623 0.006221168 -0.003921628 0.005307801 -0.000971740 0.007118108 0.020980263 -0.009278189 0.018625455 -0.007048552 -0.000566321 -0.000354699 0.017063315 -0.008397560 0.008512669 -0.003054432 -0.001553123 0.000992994 -0.006084181 0.008227377 0.000444074 0.001183252 -0.006610141 -0.000644800 -0.007304542 0.000641481 0.000258729 -0.000846454 0.007183083 -0.006748651 -0.002370224 -0.001561806 -0.004034123 0.006115408 0.000779744 -0.004102060 0.001147423 -0.007060999 -0.006725444 0.002489196 -0.000765163 0.007602802 -0.005958014 -0.003074389 0.000623672 -0.004776834 0.000537509 0.001826574 0.006162820 0.000395451 0.006175266 -0.005902457 -0.004418409 0.008078061 -0.001654839 0.005393659 0.003831157 0.006145226 0.001190535 0.002247357 0.002735575 -0.006314468 -0.000439953 -0.003335666 0.001986666 0.046608030 0.008747982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.935927167935 -668.935950101041 -0.000022933106 -668.935950144180 -0.000000043140 -668.935950182622 -0.000000038442 -668.935950205698 -0.000000023076 -668.935950206703 -0.000000001005 -668.935950206792 -0.000000000089 -668.935950206763 0.000000000029 -668.935950206785 -0.000000000021 -668.935950207 9 6.655196388988e+02 -3.662686019070e+03 1.274440550573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -14.029351 -14.011719 -13.954987 -9.990247 -9.935559 -9.934768 -9.915386 -9.905136 -9.899651 -9.897313 -9.895379 -9.890509 -9.890267 -9.884410 -9.878982 -9.872809 -0.911768 -0.846473 -0.774235 -0.768328 -0.725729 -0.693065 -0.663944 -0.656873 -0.633827 -0.566928 -0.565019 -0.557538 -0.542704 -0.512130 -0.502200 -0.477732 -0.462087 -0.425822 -0.416812 -0.413097 -0.403619 -0.394215 -0.381911 -0.368063 -0.363660 -0.359648 -0.351447 -0.336935 -0.334942 -0.332208 -0.331769 -0.314761 -0.307015 -0.290798 -0.287533 -0.272345 -0.263142 -0.243961 -0.197991 -0.197115 -0.175791 -0.161885 -0.018970 -0.014123 0.034475 0.039052 0.077141 0.086553 0.093303 0.105955 0.106444 0.110265 0.115413 0.120723 0.123454 0.138286 0.149007 0.155957 0.156740 0.158055 0.162565 0.169737 0.180062 0.189002 0.191771 0.197573 0.200071 0.210104 0.218570 0.225112 0.227007 0.239665 0.248589 0.254778 0.259552 0.263291 0.271902 0.279489 0.287161 0.291747 0.294099 0.301115 0.321542 0.325235 0.332726 0.344876 0.353240 0.353814 0.362140 0.366164 0.368635 0.374463 0.380659 0.385938 0.391326 0.403281 0.407541 0.417004 0.418901 0.421368 0.432828 0.438275 0.451581 0.457051 0.465697 0.480559 0.491971 0.496816 0.512987 0.521425 0.534100 0.558547 0.584856 0.595218 0.605155 0.621890 0.632828 0.648396 0.648862 0.660072 0.689827 0.701335 0.726088 0.752219 0.784623 0.799292 0.806820 0.861788 0.879725 0.884784 0.912979 0.933857 0.948387 0.957244 0.964651 0.971694 0.981898 1.002633 1.038157 1.049779 1.061073 1.087583 1.092488 1.095022 1.103841 1.111345 1.130147 1.169213 1.170031 1.195896 1.214612 1.229587 1.260514 1.279794 1.316454 1.351861 1.407152 1.429892 1.451326 1.483917 1.537307 1.584140 22.334361 22.438260 22.533331 22.546097 22.599140 22.613999 22.619784 22.639041 22.677148 22.679962 22.715479 22.758690 22.828747 31.474443 31.529841 31.581322 22.045266 22.046624 22.047578 15.958016 15.955946 15.959487 15.958320 15.957164 15.953982 15.954778 15.958093 15.958382 15.956749 15.955374 15.954499 15.953601 1.810908 1.853397 2.016300 1.464346 1.418660 1.522454 1.567465 1.580330 1.622285 1.461612 1.517861 1.537323 1.455539 1.503869 1.484715 1.406782 1.305366 0.957716 1.147975 1.220226 1.210476 1.500508 0.994787 1.361819 1.474059 1.215500 1.293048 1.311795 1.156756 1.110876 1.353489 1.291601 1.355209 1.102353 1.114123 1.380578 1.457163 1.358902 1.905912 1.189673 1.570701 1.621504 1.518422 1.439491 1.361858 1.984175 1.310675 1.132732 1.439039 1.065601 1.027071 1.249412 1.480984 1.463958 1.238746 1.263881 1.279574 1.313347 1.315033 1.072528 1.282396 1.200897 1.509691 1.413762 1.120299 1.859760 1.429093 1.390462 1.411456 1.492387 1.256976 1.488667 1.211850 1.201315 1.424738 1.674552 1.333810 1.427026 1.475569 1.508670 1.485066 1.248126 1.606995 1.284865 1.374997 1.861887 1.985840 1.587603 2.022267 1.398638 1.479270 1.584865 1.707889 2.275932 2.072125 2.034132 2.016520 2.009838 1.847536 1.902568 1.922143 2.281577 2.258963 2.034173 2.317118 2.094348 1.830447 1.892360 2.276272 2.317853 2.596899 1.817550 2.553015 2.285214 2.292011 1.940822 2.232702 2.568723 2.762550 2.169967 2.119330 2.583455 2.301120 2.358134 2.198854 2.116411 2.756807 2.647899 2.829025 2.991219 2.866869 2.869256 2.876979 2.937722 2.938875 3.022936 3.000362 3.001616 2.844699 2.508314 2.779387 2.704536 2.672758 2.653180 2.760088 2.620385 2.648530 2.722235 2.734792 2.696770 3.003411 2.785978 3.046930 2.957813 2.761819 3.796091 2.841191 2.814623 2.975696 3.750267 2.971454 3.928596 57.411672 57.398538 57.408784 57.417185 57.407664 57.382372 57.410416 57.407138 57.374549 57.396104 57.389495 57.398867 57.386507 80.072693 80.071092 80.071102 6.655196388988D+02 PT1943.700S 2017-04-14T03:19:39.000+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 29 30 31 32 33 N 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 H H H H H H H -0.449143 -0.461957 -0.133043 -0.562108 -0.433489 0.073506 -0.425563 -0.542808 0.340695 0.296711 -0.429271 -0.344083 -0.272310 0.235550 -0.389846 -0.473888 0.222112 0.220261 0.214334 0.210574 0.207551 0.213088 0.223652 0.224330 0.234813 0.289010 0.305457 0.227356 0.223378 0.223995 0.222028 0.224016 0.285091 0.00000 -9.93477 -9.91539 -9.90514 -9.89965 -9.89731 -9.89538 -9.89051 -9.89027 -9.88441 -9.87898 -9.87281 -0.91177 -0.84647 -0.77424 -0.76833 -0.72573 -0.69307 -0.66394 -0.65687 -0.63383 -0.56693 -0.56502 -0.55754 -0.54270 -0.51213 -0.50220 -0.47773 -0.46209 -0.42582 -0.41681 -0.41310 -0.40362 -0.39421 -0.38191 -0.36806 -0.36366 -0.35965 -0.35145 -0.33694 -0.33494 -0.33221 -0.33177 -0.31476 -0.30702 -0.29080 -0.28753 -0.27234 -0.26314 -0.24396 -0.19799 -0.19712 -0.17579 -0.16188 -0.01897 -0.01412 0.03447 0.03905 0.07714 0.08655 0.09330 0.10596 0.10644 0.11027 0.11541 0.12072 0.12345 0.13829 0.14901 0.15596 0.15674 0.15806 0.16257 0.16974 0.18006 0.18900 0.19177 0.19757 0.20007 0.21010 0.21857 0.22511 0.22701 0.23966 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.90654 0.06088 0.17819 0.18728 1.17430 0.81383 0.74105 0.45974 0.90651 0.88487 0.81262 -0.05730 -0.03577 0.23584 1.17429 0.81427 0.72218 0.63017 0.89955 0.85911 0.89911 0.17244 0.06591 0.17447 1.17425 0.81419 0.72189 0.65639 0.87756 0.88508 0.91355 0.14688 0.13767 0.21178 1.17439 0.81386 0.75270 0.42859 0.89510 0.92226 0.76532 -0.13662 -0.17332 0.21103 1.17438 0.81394 0.76093 0.35306 0.85589 0.90423 0.81324 -0.07104 -0.10064 0.20612 1.17435 0.81407 0.74704 0.55097 0.92631 0.91529 0.78559 0.17244 0.08471 0.26758 1.17432 0.81405 0.74934 0.56518 0.97415 0.89173 0.77112 0.12942 0.05775 0.24340 1.17440 0.81409 0.75181 0.54561 0.91802 0.93746 0.75295 -0.03567 0.14602 0.25224 1.17443 0.81437 0.78489 0.16101 0.84412 0.86998 0.82483 -0.02372 0.08707 0.17887 1.17436 0.81426 0.73324 0.61820 0.79249 0.87376 0.95092 0.07024 0.12287 0.21685 1.17437 0.81420 0.73730 0.64206 0.81490 0.85398 0.95417 0.10156 0.12348 0.24252 0.51366 0.28483 0.51102 0.27059 0.51356 0.27877 0.51542 0.27690 0.51308 0.28230 0.51509 0.27808 0.51392 0.26348 0.51122 0.27389 0.51706 0.25459 0.50296 0.16835 0.50021 0.18958 0.51681 0.26320 0.51649 0.26223 0.51649 0.26242 0.51550 0.26075 0.51545 0.26089 0.49506 0.22003 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 N 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 H H H H H H H -0.465131 -0.496156 -0.159327 -0.539881 -0.428464 0.064316 -0.411502 -0.539236 0.346691 0.289885 -0.438357 -0.370452 -0.256948 0.284170 -0.367191 -0.458547 0.201504 0.218399 0.207674 0.207683 0.204620 0.206824 0.222592 0.214889 0.228354 0.328698 0.310209 0.219988 0.221283 0.221091 0.223752 0.223657 0.284914 0.00000 2.11225721e-01 -1.75416473e+00 1.20191393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5369 -4.4586 0.3055 4.5012 -79.7553 -87.9603 -99.4136 -7.0125 0.9009 -0.4690 9.2878 1.0828 -10.3706 -7.0125 0.9009 -0.4690 49.3623 3.0125 12.7517 4.5686 -15.6438 4.0592 2.5488 -1.9793 4.7274 -0.6774 -4464.4724 -1175.0403 -161.4664 -90.5951 -5.7612 -85.2027 14.2984 -18.9753 27.1237 -992.9352 -843.0209 -254.4671 10.0420 -4.0930 1.4860 0 -668.9359502 4.178E-9 3.091E-5 6.9052369,0.8050336,-7.7102706,-5.213618,0.6697616,-0.3487087 C01 [X(C13H17N3)] 0.2112257 -1.7541647 0.1201914 @ -0.000096839 -0.000000279 0.000048780 -0.000026368 -0.000006981 -0.000022446 0.000033103 -0.000133490 -0.000007333 0.000011325 0.000030266 -0.000024582 0.000027959 -0.000013494 0.000002505 -0.000037818 -0.000025974 -0.000003239 -0.000032807 0.000017571 0.000005859 0.000023658 -0.000009437 0.000008660 0.000006793 -0.000008711 -0.000004104 0.000047632 -0.000044866 0.000024460 0.000020394 0.000022732 -0.000004958 -0.000042647 0.000102579 0.000011542 -0.000023271 -0.000062289 -0.000004234 0.000086176 0.000103120 -0.000003247 0.000038172 0.000010801 -0.000001748 -0.000031844 0.000029302 0.000014496 0.000006588 0.000025024 0.000012083 -0.000006857 -0.000022326 -0.000000634 -0.000004075 -0.000002216 0.000012328 0.000001995 0.000015039 -0.000016166 0.000005758 -0.000001066 -0.000018673 0.000020708 -0.000000542 0.000011022 0.000000175 -0.000004212 -0.000015215 0.000002417 -0.000006056 0.000007924 0.000010657 -0.000008612 0.000017614 0.000011203 -0.000029292 -0.000020633 0.000027107 0.000011844 -0.000038719 -0.000003550 -0.000004765 0.000005858 -0.000023086 0.000012027 0.000016431 -0.000029057 0.000011374 -0.000012640 -0.000008974 -0.000009475 -0.000020417 -0.000016923 -0.000011194 0.000011814 0.000002295 0.000013597 0.000007610 198.15919999999994 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000005524 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21763.inp" -scrdir="/scratch/" chk=000005524-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 000005524 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 14 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 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000154 0.000039 0.019230 0.004692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.7898916835 194 452 194 58 58 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 33 33 33 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 0 198.15919999999994 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391271 0.000000 2.432194 2.308972 0.000000 2.851770 4.863267 5.249112 0.000000 4.376764 6.361684 6.746216 1.546355 0.000000 2.442305 4.808816 4.493480 1.531054 2.579833 0.000000 5.138288 7.322115 7.360496 2.542484 1.541759 2.912833 0.000000 5.013075 7.369733 6.941704 3.012519 2.516096 2.571270 1.542060 0.000000 3.739542 6.130711 5.470741 2.573744 2.917729 1.419965 2.560724 1.528438 0.000000 1.422203 3.760339 3.081305 2.565393 3.903979 1.434514 4.331542 3.875151 2.457890 0.000000 4.238667 6.550067 5.381861 3.869916 4.330316 2.455123 3.848043 2.537623 1.418124 2.817188 0.000000 2.477369 4.430494 2.948491 3.875808 5.053538 2.481947 5.202821 4.378192 2.850310 1.417193 2.449541 0.000000 3.751143 5.830797 4.296010 4.371422 5.210114 2.840587 4.994842 3.842398 2.455686 2.436479 1.409011 1.409799 0.000000 1.392532 1.408783 1.321266 4.221993 5.749657 3.780881 6.525071 6.341228 4.985569 2.536296 5.241416 3.033915 4.440409 0.000000 3.656313 1.475255 2.481927 6.299500 7.809367 6.096341 8.723680 8.666662 7.339959 4.894557 7.565992 5.245997 6.647339 2.358360 0.000000 3.630645 2.357857 1.497938 6.477557 7.999552 5.896839 8.720367 8.394587 6.944367 4.519833 6.877813 4.438221 5.760662 2.261117 1.580750 0.000000 2.662172 4.348938 5.027679 1.112376 2.164814 2.181426 3.478142 3.901614 3.369718 2.790344 4.553983 4.153851 4.859804 3.903205 5.793018 6.124775 0.000000 2.932687 4.688209 5.298011 1.113333 2.176113 2.170427 2.932842 3.645348 3.223305 2.922903 4.445138 4.245781 4.850749 4.203587 6.125979 6.429257 1.783298 0.000000 4.743250 6.707854 7.022447 2.182733 1.108397 2.967086 2.168876 2.715612 3.168174 4.227190 4.481334 5.286551 5.375469 6.076077 8.124644 8.275653 2.404932 3.075894 0.000000 4.956461 6.679085 7.383311 2.181570 1.106573 3.509996 2.197199 3.490132 3.977014 4.730367 5.395017 5.977328 6.238871 6.274574 8.152706 8.532409 2.565954 2.406629 1.781493 0.000000 5.141970 7.244259 7.320902 2.760742 2.179044 3.121877 1.108617 2.185464 2.898462 4.412507 4.090489 5.280496 5.136379 6.484069 8.625509 8.646214 3.814757 2.725638 3.087264 2.561761 0.000000 6.204113 8.349882 8.447427 3.506973 2.190632 3.981806 1.106480 2.185655 3.508096 5.411138 4.696300 6.250271 5.939865 7.595128 9.769673 9.802656 4.326515 3.880552 2.539942 2.507271 1.783612 0.000000 5.784547 8.154016 7.552737 3.967322 3.484379 3.392885 2.190430 1.106832 2.161285 4.563426 2.682916 4.837554 4.059456 7.062607 9.401553 9.026662 4.929122 4.430901 3.763236 4.351867 2.486424 2.567360 0.000000 5.540416 7.870727 7.424177 3.537650 2.832623 3.161844 2.169857 1.110677 2.164335 4.412392 2.961256 4.855375 4.253742 6.847123 9.157452 8.870993 4.209922 4.367240 2.579459 3.801796 3.086516 2.448509 1.772149 0.000000 5.335428 7.641828 6.391263 4.746449 4.940198 3.444177 4.187150 2.717174 2.174988 3.914129 1.097010 3.442875 2.178487 6.321508 8.631622 7.878722 5.485252 5.327406 5.026138 6.000219 4.460921 4.848410 2.481469 2.985735 0.000000 2.696259 4.096243 2.176890 4.730009 6.017253 3.459978 6.256559 5.470716 3.942628 2.165068 3.452269 1.092708 2.197179 2.707285 4.631104 3.591170 4.859171 5.004036 6.243477 6.887399 6.288191 7.317048 5.910897 5.928843 4.363030 0.000000 1.018810 2.502399 3.290127 2.361697 3.873407 2.550184 4.836717 5.009502 3.963369 2.077036 4.750240 3.361574 4.512563 2.052037 3.944900 4.284158 1.997567 2.307370 4.302817 4.269196 4.831629 5.850852 5.862315 5.537162 5.827422 3.700596 0.000000 4.639346 6.521362 4.702948 5.467407 6.273633 3.936585 5.967209 4.713127 3.447994 3.428202 2.176046 2.167309 1.096001 5.112679 7.157958 6.075412 5.933630 5.925525 6.399147 7.314165 6.092160 6.861473 4.764455 5.051293 2.511106 2.528799 5.480451 0.000000 4.346108 2.147191 3.245439 6.869897 8.324342 6.752231 9.357600 9.311759 8.014398 5.597086 8.270281 5.973360 7.364451 3.122227 1.107087 2.244826 6.216148 6.790698 8.528172 8.634393 9.352358 10.369887 10.113969 9.704827 9.335766 5.360961 4.549020 7.868157 0.000000 4.334757 2.147450 3.233818 6.875802 8.389773 6.745192 9.256939 9.293606 7.995846 5.583814 8.242833 5.950781 7.336768 3.112675 1.107387 2.244835 6.445413 6.536094 8.814057 8.651959 9.040012 10.304217 9.978433 9.873977 9.302317 5.335119 4.536139 7.835137 1.795093 0.000000 4.323651 3.131950 2.138693 7.146995 8.682349 6.495551 9.279458 8.933069 7.466034 5.105714 7.295073 4.874256 6.116229 3.018571 2.235039 1.105397 6.916535 6.990089 9.047669 9.215530 9.098705 10.378913 9.466047 9.493552 8.250602 3.954953 5.002551 6.317141 2.988828 2.399867 0.000000 4.312942 3.119300 2.138458 7.117658 8.595227 6.478507 9.354453 8.926799 7.461200 5.096553 7.302318 4.879263 6.127114 3.009167 2.234847 1.105632 6.681829 7.204797 8.746661 9.175583 9.383098 10.418672 9.583171 9.293368 8.264794 3.969254 4.993011 6.337777 2.399408 2.997972 1.784068 0.000000 2.682491 1.016896 3.271819 4.636227 6.056927 4.904337 7.138839 7.390189 6.298450 4.103895 6.917735 5.019418 6.376836 2.172528 2.209776 3.350609 4.026836 4.373868 6.430541 6.216903 7.054729 8.111727 8.229650 7.887970 8.013787 4.860338 2.380704 7.169907 2.631384 2.634967 4.081418 4.066884 0.000000 C13H17N3 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 0 198.15919999999994 AuxInfo=1/0/N:7,5,13,8,11,4,12,15,16,9,6,10,14,2,3,1/CRV:3.3,5.3,7.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s1s6;s9;s10;s11s12;s1s2s3;s2;s3s15;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s1;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1652743 0.2819402 0.2300504 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= 8515 NPrTT= 43165 LenC2= 7722 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.633427401458 -668.642947341363 -0.009519939905 -668.849466861822 -0.206519520459 -668.781811347176 0.067655514646 -668.925873308222 -0.144061961046 -668.935422277880 -0.009548969657 -668.935859914689 -0.000437636809 -668.935942317665 -0.000082402976 -668.935946939858 -0.000004622193 -668.935950150564 -0.000003210706 -668.935950257932 -0.000000107367 -668.935950380597 -0.000000122665 -668.935950474947 -0.000000094351 -668.935950491371 -0.000000016424 -668.935950492247 -0.000000000876 -668.935950492383 -0.000000000136 -668.935950492381 0.000000000002 -668.935950492 17 6.655195956816e+02 -3.662685957495e+03 1.274440519638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 3.60D+02 9.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.10D+02 3.44D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 3.41D-01 5.13D-02. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 1.24D-04 1.31D-03. 58 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.37D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 1.35D-12 7.68D-08. 2 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 6.90D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.168 -5.184 169.440 0.259 -0.202 89.421 360.776 -7.842 330.816 1.604 -1.133 147.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.300S 2017-04-14T03:28:04.000+02:00 -14.02935 -14.01172 -13.95499 -9.99025 -9.93556 -9.93477 -9.91538 -9.90514 -9.89965 -9.89731 -9.89538 -9.89051 -9.89027 -9.88441 -9.87898 -9.87281 -0.91177 -0.84647 -0.77424 -0.76833 -0.72573 -0.69307 -0.66394 -0.65687 -0.63383 -0.56693 -0.56502 -0.55754 -0.54270 -0.51213 -0.50220 -0.47773 -0.46209 -0.42582 -0.41681 -0.41310 -0.40362 -0.39422 -0.38191 -0.36806 -0.36366 -0.35965 -0.35145 -0.33694 -0.33494 -0.33221 -0.33177 -0.31476 -0.30702 -0.29080 -0.28753 -0.27235 -0.26314 -0.24396 -0.19799 -0.19711 -0.17579 -0.16189 -0.01897 -0.01412 0.03447 0.03905 0.07714 0.08655 0.09330 0.10595 0.10644 0.11026 0.11541 0.12072 0.12345 0.13828 0.14901 0.15596 0.15674 0.15806 0.16256 0.16973 0.18006 0.18900 0.19177 0.19757 0.20007 0.21010 0.21857 0.22511 0.22700 0.23966 0.24859 0.25474 0.25955 0.26328 0.27189 0.27948 0.28716 0.29174 0.29410 0.30108 0.32154 0.32523 0.33272 0.34488 0.35324 0.35381 0.36213 0.36617 0.36864 0.37447 0.38065 0.38595 0.39134 0.40328 0.40754 0.41700 0.41889 0.42136 0.43280 0.43828 0.45156 0.45705 0.46570 0.48056 0.49196 0.49681 0.51299 0.52142 0.53410 0.55856 0.58485 0.59522 0.60516 0.62191 0.63283 0.64840 0.64886 0.66007 0.68982 0.70134 0.72609 0.75220 0.78462 0.79930 0.80682 0.86179 0.87973 0.88478 0.91298 0.93386 0.94839 0.95724 0.96465 0.97169 0.98189 1.00263 1.03816 1.04977 1.06107 1.08757 1.09249 1.09502 1.10383 1.11134 1.13014 1.16921 1.17003 1.19590 1.21458 1.22959 1.26048 1.27979 1.31645 1.35184 1.40714 1.42989 1.45131 1.48392 1.53731 1.58414 22.33436 22.43826 22.53333 22.54610 22.59914 22.61400 22.61978 22.63904 22.67715 22.67996 22.71548 22.75869 22.82875 31.47444 31.52984 31.58132 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 N 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 H H H H H H H -0.465164 -0.496150 -0.159297 -0.539873 -0.428508 0.064352 -0.411481 -0.539240 0.346687 0.289861 -0.438383 -0.370436 -0.256941 0.284123 -0.367219 -0.458509 0.201507 0.218404 0.207686 0.207692 0.204617 0.206816 0.222592 0.214892 0.228351 0.328706 0.310216 0.219992 0.221283 0.221102 0.223754 0.223642 0.284925 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 N N N C C C C C C C C C C C C C -0.154948 -0.211225 -0.159297 -0.119961 -0.013130 0.064352 -0.000048 -0.101756 0.346687 0.289861 -0.210032 -0.041731 -0.036949 0.284123 0.075166 -0.011113 0.00000 1.89264880e-01 -1.76033751e+00 4.06442210e-02 2.31168030e+02 -5.18353526e+00 1.69440033e+02 2.58645837e-01 -2.02184127e-01 8.94205745e+01 -204.3555 -0.0006 -0.0002 0.0005 2.2830 6.2940 10.8852 43.9778 46.0888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -204.3554 43.9305 46.0829 78.7623 104.5578 108.4027 129.8388 215.7795 216.6768 248.8547 301.1031 309.0286 309.8821 399.9771 433.6840 450.4530 463.0271 496.6747 551.3512 578.3608 603.7459 646.6743 693.0293 719.5326 723.6022 766.9917 787.1159 796.1151 828.0466 840.6543 869.6943 884.6333 904.9775 911.2187 926.6362 942.9188 979.1184 998.2951 1012.8476 1040.6122 1073.8081 1084.0547 1084.7099 1095.7795 1106.3046 1135.7064 1164.1607 1173.5382 1183.4896 1190.1277 1208.3842 1217.4804 1227.2652 1252.6118 1271.0826 1274.8999 1299.1756 1311.3007 1326.3931 1335.7811 1347.1574 1356.1377 1379.7880 1421.2649 1450.3621 1458.4907 1462.4266 1470.5039 1471.9441 1477.0869 1478.5608 1507.5120 1552.9051 1600.8773 1610.6070 1631.2417 2916.6955 2955.7812 2956.4123 2967.0376 2979.3705 2983.6015 2996.5520 3009.4984 3022.8486 3038.6466 3046.9811 3047.3887 3114.3438 3141.3571 3162.6175 3572.6785 3606.9539 1.2698 3.1803 4.6282 1.8732 2.9714 3.0863 2.8877 5.3491 3.4838 2.8413 2.6323 3.9663 2.3277 3.7696 3.8041 2.8613 1.2525 3.4359 3.4874 4.4912 2.7247 7.6251 5.1848 2.9983 6.1257 5.7907 2.0100 1.9362 1.1781 1.5840 3.0960 2.8430 2.3080 1.7739 1.4269 4.1738 2.8296 1.2913 3.0256 3.4556 2.5752 1.7599 1.7388 2.4892 1.7237 1.1572 1.3613 1.1210 1.6695 1.5950 1.0857 1.7440 1.6727 1.2884 1.5944 1.2129 1.7671 1.6032 1.5865 1.6128 1.4053 1.6280 3.1300 2.1598 1.5127 2.0752 1.1097 1.3288 1.4077 1.1357 1.1206 1.1329 2.4039 6.3882 5.1780 4.6894 1.0581 1.0662 1.0951 1.0567 1.0623 1.0657 1.0599 1.1085 1.0943 1.0988 1.1072 1.1044 1.0871 1.0940 1.0974 1.0751 1.0800 0.0312 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