Gaussian 09 GINC-KIMIK2035 CBGUSER 000096725 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26003.inp" -scrdir="/scratch/" chk=000096725.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 000096725 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 11 12 8 27 9 28 12 14 10 29 13 30 19 35 36 9 10 20 11 21 12 22 13 23 24 25 26 15 16 17 31 18 32 19 33 19 34 1.4331 1.4269 1.425 0.9725 1.429 0.9721 1.4273 1.3677 1.4275 0.9726 1.4164 0.9725 1.4104 1.0113 1.0114 1.5291 1.5283 1.0973 1.5326 1.0951 1.5303 1.0967 1.5242 1.098 1.0979 1.0946 1.0939 1.3916 1.3915 1.395 1.0861 1.3949 1.0864 1.3947 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 9 12 10 13 19 19 35 2 2 2 9 9 10 3 3 3 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 4 4 10 6 6 6 11 11 25 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 14 29 30 35 36 36 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 13 23 13 23 23 4 10 24 10 24 24 11 25 26 25 26 26 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 113.087 107.4411 108.32 116.571 107.3978 107.6096 120.0449 120.0329 119.9221 110.1394 109.2045 106.9051 111.0528 109.5952 109.8529 109.5956 109.0153 106.8601 109.7633 110.2064 111.3401 109.2128 108.4977 106.6676 110.7368 110.4901 111.1135 109.8859 107.3752 107.7976 112.3645 110.5481 108.7142 109.7368 110.9887 109.7462 107.8669 109.2757 109.1876 108.6186 107.2991 108.6562 112.0372 111.2819 108.8155 119.762 119.7595 120.4785 119.7588 121.3044 118.9272 119.7665 120.4749 119.7586 119.9939 119.3101 120.6956 119.9901 119.304 120.7058 119.9724 120.0153 120.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 12 12 12 11 11 11 27 27 27 28 28 28 14 14 14 12 12 29 29 29 30 30 30 35 35 36 36 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 8 8 8 21 21 21 5 5 5 8 8 8 22 22 22 1 1 1 9 9 9 23 23 23 4 4 16 16 4 4 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 14 14 10 10 10 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 13 23 4 10 24 9 10 20 8 11 21 1 10 24 15 16 8 12 22 11 25 26 17 18 17 18 3 11 21 3 11 21 3 11 21 5 12 22 5 12 22 5 12 22 1 13 23 1 13 23 1 13 23 1 4 24 1 4 24 1 4 24 6 25 26 6 25 26 6 25 26 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 17 62.2967 -175.2132 -58.2425 -179.5317 -60.4039 60.3746 -178.8156 -56.6133 62.1849 70.0515 -50.1024 -170.5426 -58.8996 -179.9288 61.4801 -60.0022 120.0148 178.3552 57.5598 -62.2197 -58.104 63.2023 -179.3015 -0.0703 179.9538 -179.9523 0.0719 53.9812 173.6778 -63.3467 -67.1221 52.5745 175.55 171.3243 -68.9791 53.9964 68.1973 -172.3838 -48.8339 -170.1513 -50.7324 72.8175 -48.7486 70.6703 -165.7798 62.8684 -56.6182 -178.2693 -57.1821 -176.6687 61.6802 -179.4862 61.0273 -60.6238 173.3411 -66.4143 52.2332 53.4929 173.7375 -67.615 -69.6974 50.5473 169.1947 58.5894 -59.7623 178.1594 179.5297 61.1779 -60.9003 -57.7793 -176.131 61.7908 -179.9831 -1.1188 -0.0002 178.864 179.9842 -0.0709 0.0013 179.9462 -0.0022 179.7645 -178.8935 0.8732 0.0 179.9678 -179.9453 0.0225 -179.9724 0.0035 0.2642 -179.7599 179.9735 -0.0024 0.0062 -179.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9794 LenP2D= 31650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00327 0.00469 0.00618 0.00818 0.00893 0.01026 0.01250 0.01324 0.01373 0.01495 0.01553 0.01939 0.01980 0.02064 0.02139 0.02159 0.02163 0.02175 0.02219 0.02282 0.02787 0.03156 0.04020 0.04764 0.04993 0.05086 0.05274 0.05584 0.05796 0.05997 0.06246 0.06481 0.06538 0.07009 0.07270 0.08509 0.09037 0.10346 0.11395 0.11669 0.12751 0.13717 0.14530 0.14864 0.15484 0.15853 0.15970 0.16000 0.16011 0.16054 0.16574 0.16661 0.17082 0.17766 0.18368 0.18768 0.19573 0.20075 0.20849 0.22489 0.22890 0.23233 0.24120 0.24924 0.27406 0.28773 0.28908 0.29618 0.30689 0.33119 0.33862 0.33978 0.34065 0.34113 0.34348 0.34461 0.34580 0.35161 0.35177 0.35239 0.35278 0.37313 0.40492 0.41489 0.41685 0.42339 0.42689 0.42946 0.43687 0.44812 0.45726 0.45749 0.46187 0.46642 0.47213 0.47810 0.50819 0.52115 0.52826 0.52930 0.53200 RFO step: Lambda=-2.87345626D-08. 1 2 3 0.00207917 0.00000172 0.00000000 0.00000103 0.00000001 0.00000001 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 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 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 D96 2.83617 2.80196 2.74752 1.87669 2.76714 1.87951 2.71605 2.71751 2.77276 1.87184 2.76854 1.87709 2.63732 1.91890 1.91894 2.92781 2.91115 2.10937 2.92476 2.08512 2.90632 2.09696 2.89235 2.09957 2.10499 2.09409 2.08401 2.66470 2.66616 2.66303 2.07001 2.66114 2.06766 2.69529 2.07218 2.69666 2.07227 1.92957 1.86746 1.87340 2.02215 1.88990 1.86762 2.11063 2.10970 2.06278 1.91581 1.94212 1.92133 1.93472 1.87882 1.86952 1.98550 1.92116 1.83060 1.87392 1.90466 1.94936 1.84784 1.94516 1.92898 1.92922 1.92335 1.88958 1.86442 1.83265 1.89601 2.02100 1.93684 1.90622 1.90004 1.90807 1.89664 1.86757 1.93938 1.95138 1.92824 1.95025 1.84712 1.91715 1.92107 1.89867 2.08085 2.09644 2.10450 2.09166 2.08863 2.10285 2.08963 2.08145 2.11203 2.10388 2.09021 2.08909 2.10611 2.08872 2.08835 2.10694 2.10569 2.07054 1.17972 -2.94829 -0.91072 -3.13284 -1.09829 1.03581 -2.99458 -0.84640 1.22351 1.30623 -0.79757 -2.89694 -1.30503 2.91787 0.78313 -1.70230 1.49580 -3.03701 1.14765 -0.95441 -0.88987 1.25025 -2.96893 0.00589 -3.14158 3.13494 -0.01253 1.03904 -3.11400 -0.99827 -1.11350 1.01665 3.13238 3.13027 -1.02277 1.09296 1.09208 -3.08221 -0.99422 -3.05379 -0.94490 1.14309 -1.00867 1.10022 -3.09497 1.06239 -0.97127 3.12632 -1.10734 -3.14100 0.95658 3.08846 1.05480 -1.13081 3.01096 -1.21719 0.91002 0.96106 3.01609 -1.13988 -1.14717 0.90787 3.03508 1.06079 -1.09856 3.09444 3.11220 0.95285 -1.13734 -0.96977 -3.12913 1.06387 -3.09189 0.04073 -0.00706 3.12555 3.09239 -0.03605 0.00808 -3.12037 -0.00032 3.13843 -3.13286 0.00588 -0.00172 -3.13837 3.12649 -0.01016 -3.14087 0.00649 0.00357 -3.13226 -3.14130 -0.00547 -0.00465 3.13118 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00003 0.00006 -0.00006 0.00008 0.00015 0.00001 -0.00014 -0.00009 0.00000 0.00009 0.00005 -0.00001 -0.00012 0.00000 0.00000 0.00011 0.00004 -0.00011 -0.00001 -0.00003 0.00000 -0.00014 0.00017 -0.00005 -0.00001 0.00002 -0.00001 0.00007 -0.00016 0.00009 0.00005 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00005 -0.00025 -0.00028 -0.00019 0.00040 0.00033 0.00036 -0.00006 -0.00013 -0.00009 0.00024 0.00017 0.00025 -0.00103 -0.00106 -0.00098 -0.00195 -0.00170 -0.00026 -0.00026 -0.00018 -0.00059 -0.00050 -0.00054 0.00004 0.00004 0.00028 0.00028 0.00009 0.00018 0.00012 0.00009 0.00018 0.00012 0.00014 0.00024 0.00018 -0.00005 -0.00011 -0.00012 -0.00007 -0.00013 -0.00014 -0.00013 -0.00018 -0.00020 0.00003 -0.00014 0.00004 -0.00004 -0.00021 -0.00003 -0.00004 -0.00021 -0.00003 -0.00015 -0.00008 -0.00016 -0.00011 -0.00004 -0.00012 -0.00016 -0.00009 -0.00018 -0.00002 -0.00013 -0.00010 0.00011 -0.00001 0.00002 -0.00012 -0.00023 -0.00020 0.00024 0.00036 -0.00001 0.00011 -0.00024 -0.00064 0.00002 -0.00038 -0.00003 0.00002 -0.00015 -0.00010 0.00002 0.00005 0.00042 0.00045 0.00006 0.00006 0.00000 0.00001 -0.00005 -0.00005 -0.00008 -0.00008 2.83618 2.80208 2.74756 1.87671 2.76718 1.87953 2.71604 2.71749 2.77278 1.87187 2.76854 1.87708 2.63731 1.91890 1.91894 2.92775 2.91114 2.10937 2.92474 2.08513 2.90641 2.09695 2.89240 2.09960 2.10504 2.09410 2.08401 2.66466 2.66618 2.66304 2.07003 2.66113 2.06764 2.69533 2.07219 2.69666 2.07227 1.92965 1.86743 1.87340 2.02248 1.88985 1.86751 2.11066 2.10972 2.06275 1.91582 1.94215 1.92137 1.93464 1.87881 1.86951 1.98552 1.92122 1.83055 1.87393 1.90468 1.94930 1.84781 1.94511 1.92902 1.92926 1.92341 1.88952 1.86450 1.83280 1.89602 2.02086 1.93675 1.90623 1.90013 1.90812 1.89662 1.86745 1.93937 1.95138 1.92835 1.95029 1.84701 1.91714 1.92104 1.89867 2.08071 2.09661 2.10445 2.09166 2.08865 2.10284 2.08970 2.08129 2.11212 2.10393 2.09017 2.08908 2.10609 2.08875 2.08833 2.10694 2.10574 2.07049 1.17947 -2.94857 -0.91091 -3.13244 -1.09796 1.03617 -2.99464 -0.84653 1.22342 1.30648 -0.79740 -2.89669 -1.30606 2.91680 0.78215 -1.70425 1.49410 -3.03728 1.14739 -0.95459 -0.89045 1.24976 -2.96948 0.00594 -3.14154 3.13522 -0.01225 1.03912 -3.11382 -0.99815 -1.11341 1.01683 3.13250 3.13041 -1.02253 1.09313 1.09203 -3.08232 -0.99434 -3.05387 -0.94503 1.14294 -1.00879 1.10004 -3.09517 1.06242 -0.97141 3.12636 -1.10739 -3.14121 0.95655 3.08842 1.05459 -1.13083 3.01082 -1.21727 0.90986 0.96095 3.01605 -1.14001 -1.14733 0.90777 3.03490 1.06077 -1.09870 3.09433 3.11231 0.95284 -1.13731 -0.96989 -3.12936 1.06367 -3.09165 0.04109 -0.00707 3.12566 3.09215 -0.03669 0.00809 -3.12075 -0.00034 3.13845 -3.13301 0.00579 -0.00171 -3.13832 3.12691 -0.00971 -3.14081 0.00655 0.00357 -3.13225 -3.14135 -0.00552 -0.00473 3.13110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.008038 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.419074e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 11 12 8 27 9 28 12 14 10 29 13 30 19 35 36 9 10 20 11 21 12 22 13 23 24 25 26 15 16 17 31 18 32 19 33 19 34 1.5008 1.4827 1.4539 0.9931 1.4643 0.9946 1.4373 1.438 1.4673 0.9905 1.465 0.9933 1.3956 1.0154 1.0155 1.5493 1.5405 1.1162 1.5477 1.1034 1.538 1.1097 1.5306 1.111 1.1139 1.1081 1.1028 1.4101 1.4109 1.4092 1.0954 1.4082 1.0942 1.4263 1.0966 1.427 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 9 12 10 13 19 19 35 2 2 2 9 9 10 3 3 3 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 4 4 10 6 6 6 11 11 25 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 14 29 30 35 36 36 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 13 23 13 23 23 4 10 24 10 24 24 11 25 26 25 26 26 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 110.5565 106.9976 107.3378 115.8609 108.2835 107.0067 120.9305 120.8771 118.1887 109.7677 111.2752 110.0838 110.8512 107.6483 107.1156 113.7606 110.0746 104.8855 107.3677 109.1291 111.6903 105.8733 111.4496 110.5223 110.5363 110.1999 108.265 106.8235 105.0031 108.6334 115.7947 110.9729 109.2186 108.8643 109.3245 108.6692 107.004 111.1181 111.8057 110.48 111.7412 105.8319 109.8444 110.0695 108.786 119.2237 120.1173 120.5788 119.8435 119.6699 120.4846 119.7271 119.2583 121.0102 120.5435 119.7604 119.6959 120.6714 119.6746 119.6534 120.7186 120.6473 118.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 12 12 12 11 11 11 27 27 27 28 28 28 14 14 14 12 12 29 29 29 30 30 30 35 35 36 36 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 8 8 8 21 21 21 5 5 5 8 8 8 22 22 22 1 1 1 9 9 9 23 23 23 4 4 16 16 4 4 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 14 14 10 10 10 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 13 23 4 10 24 9 10 20 8 11 21 1 10 24 15 16 8 12 22 11 25 26 17 18 17 18 3 11 21 3 11 21 3 11 21 5 12 22 5 12 22 5 12 22 1 13 23 1 13 23 1 13 23 1 4 24 1 4 24 1 4 24 6 25 26 6 25 26 6 25 26 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 67.5928 -168.9246 -52.1804 -179.4985 -62.9275 59.3478 -171.5767 -48.495 70.1018 74.8415 -45.6975 -165.9823 -74.7729 167.1814 44.8701 -97.5343 85.7029 -174.008 65.7557 -54.6836 -50.9856 71.6343 -170.1073 0.3376 -179.9994 179.6189 -0.7181 59.5325 -178.4191 -57.1969 -63.7986 58.2497 179.472 179.3513 -58.6004 62.6218 62.5718 -176.5977 -56.9647 -174.9695 -54.139 65.494 -57.7923 63.0382 -177.3288 60.8706 -55.6494 179.1247 -63.4461 -179.9661 54.808 176.9555 60.4355 -64.7904 172.5154 -69.7399 52.1404 55.0646 172.8093 -65.3105 -65.7277 52.0169 173.8972 60.7787 -62.9431 177.2981 178.316 54.5943 -65.1645 -55.5639 -179.2857 60.9555 -177.1522 2.3337 -0.4048 179.0811 177.1812 -2.0656 0.4628 -178.784 -0.0182 179.8186 -179.4999 0.3369 -0.0986 -179.8151 179.1346 -0.5818 -179.9586 0.3718 0.2045 -179.4651 -179.9832 -0.3133 -0.2667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 254.13149999999985 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0.21965 0.51906 0.25031 0.52110 0.27435 0.51782 0.26196 0.51855 0.25816 0.49259 0.14853 0.49538 0.16505 0.48782 0.14370 0.49075 0.14694 0.51926 0.24446 0.51626 0.23214 0.51907 0.25420 0.51880 0.25223 0.49774 0.19896 0.49765 0.19930 -5.1453 -1.2900 1.3995 5.4861 -104.3997 -121.4159 -104.3485 -5.7229 6.7366 -2.1238 5.6550 -11.3612 5.7062 -5.7229 6.7366 -2.1238 -261.4289 -61.0969 -6.6728 20.0707 42.0728 48.2657 -28.4891 -4.0858 -17.4328 18.4031 -5013.7727 -1719.9242 -458.2702 -291.2787 117.8720 15.4821 -19.7054 -10.9097 -1.0642 -1151.8865 -913.6480 -368.9070 16.3810 8.3850 -8.4701 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211869 0.000000 2.864537 2.954840 0.000000 2.375361 4.857802 4.500669 0.000000 3.767225 2.857224 4.410934 2.945898 0.000000 2.820578 6.241596 4.340976 4.909179 6.367630 0.000000 6.650111 10.271481 9.451284 5.668381 8.189486 7.030541 0.000000 2.885658 1.453925 2.524442 3.761390 2.400535 4.949812 8.946213 0.000000 2.447964 2.457240 1.464307 4.208395 3.791545 3.876722 9.019406 1.549331 0.000000 2.464356 2.472347 3.064049 2.392470 1.467280 5.121253 7.886037 1.540515 2.544154 0.000000 1.500836 3.789469 2.468893 3.710771 4.207304 2.461322 7.763250 2.495482 1.547717 2.927171 0.000000 1.482735 3.821645 3.566388 1.437274 2.483672 4.099416 6.463573 2.529973 2.941463 1.537956 2.452302 0.000000 2.405091 5.055537 3.005049 4.771261 5.701693 1.465048 8.035207 3.914485 2.607621 4.356909 1.530566 3.739896 0.000000 3.026726 6.172432 5.610717 1.438042 4.166864 4.903895 4.231370 4.955974 5.242695 3.724331 4.378477 2.436555 5.187181 0.000000 4.211392 6.910045 6.797809 2.456900 4.529097 5.922555 3.738692 5.733765 6.254659 4.505452 5.403232 3.344514 6.307219 1.410100 0.000000 3.203422 6.987061 5.826953 2.468723 5.358504 4.419184 3.738765 5.716547 5.635346 4.635497 4.565063 3.257995 4.959379 1.410869 2.450124 0.000000 5.236886 8.258213 7.968280 3.748196 5.920902 6.446185 2.452679 7.025215 7.421059 5.864402 6.394993 4.596164 7.095484 2.439672 1.409216 2.829138 0.000000 4.463343 8.321254 7.155016 3.754254 6.576552 5.095224 2.452442 7.009400 6.904491 5.963393 5.701329 4.531583 5.925699 2.438035 2.826541 1.408216 2.453834 0.000000 5.357861 8.905920 8.142302 4.272877 6.834694 6.091819 1.395609 7.601504 7.722194 6.503502 6.539279 5.099048 6.942376 2.835761 2.462327 2.463659 1.426284 1.427010 0.000000 3.260592 2.115295 3.452196 4.088087 2.584456 4.994106 8.844381 1.116232 2.166801 2.152046 2.682811 2.760459 4.131687 5.094452 5.666071 5.932223 6.892861 7.111774 7.551624 0.000000 3.430495 2.680683 2.047390 5.274566 4.571793 4.249244 9.912091 2.176772 1.103400 3.494078 2.207998 3.951150 2.903185 6.263440 7.220680 6.629375 8.355133 7.847130 8.650612 2.501561 0.000000 2.739207 2.718509 2.787826 2.556302 2.127405 5.465928 8.200267 2.187480 2.838373 1.109662 3.389670 2.160186 4.618868 3.978163 4.924150 4.738969 6.274934 6.128977 6.806509 3.084552 3.831998 0.000000 2.133660 4.055003 3.437138 3.967557 4.224864 2.675546 7.609128 2.700452 2.204727 3.219945 1.111046 2.625058 2.167162 4.470905 5.256421 4.796001 6.185896 5.797061 6.437632 2.408029 2.599789 3.964012 0.000000 2.120543 4.201758 4.320878 2.111923 2.718927 4.139544 6.235256 2.848708 3.372140 2.208813 2.678744 1.113915 3.981209 2.632268 3.152442 3.546220 4.310146 4.604427 4.937981 2.618337 4.208332 3.104032 2.366225 0.000000 2.661129 5.217400 2.643587 4.939149 6.004858 2.139411 8.387088 4.237001 2.828932 4.566907 2.173052 4.090013 1.108146 5.444427 6.699961 5.093967 7.514805 6.122115 7.278217 4.706959 3.198193 4.559919 3.088397 4.586301 0.000000 3.384247 5.284313 3.433087 5.741402 6.314673 2.060127 8.925669 4.284187 2.910592 5.036256 2.171931 4.586754 1.102813 6.184961 7.228420 6.006559 8.004248 6.917040 7.877950 4.371282 2.775292 5.369677 2.508557 4.694678 1.797577 0.000000 4.694917 0.993103 3.808355 4.873920 2.386424 6.931711 10.316436 1.986038 3.303376 2.541763 4.474574 3.998745 5.846043 6.205280 6.786004 7.176084 8.164924 8.490865 8.948038 2.418625 3.614526 2.836385 4.627032 4.311969 6.045545 6.139843 0.000000 2.363076 3.434311 0.994596 3.800171 4.235274 4.182634 8.720487 2.809989 2.000361 2.820289 2.517873 3.108026 3.056080 4.882705 6.142217 5.028026 7.289116 6.375413 7.407902 3.765614 2.860353 2.349722 3.559768 4.023768 2.581473 3.759019 4.133195 0.000000 4.073649 3.720193 4.979505 2.643356 0.990534 6.781446 7.770111 3.269492 4.531893 2.011462 4.802719 2.702881 6.237205 3.806145 4.062399 5.069008 5.456574 6.242083 6.424772 3.518760 5.406841 2.351724 4.878296 3.029868 6.469828 6.960509 3.213533 4.628755 0.000000 2.341975 6.248467 4.404579 4.152266 5.978193 0.993314 6.157880 4.897199 4.015758 4.765544 2.548033 3.564829 1.996074 4.011698 5.070029 3.435511 5.567332 4.129602 5.174177 5.000533 4.614009 5.064615 2.821979 3.675182 2.457114 2.870979 6.846010 4.035490 6.263511 0.000000 4.595433 6.602103 6.959227 2.672041 3.988891 6.548866 4.629006 5.548077 6.325051 4.310995 5.670211 3.434982 6.769784 2.171973 1.095401 3.438378 2.179910 3.921835 3.457425 5.402509 7.258313 4.821840 5.439612 3.138094 7.208701 7.629302 6.334574 6.383295 3.464605 5.773416 0.000000 2.806252 6.737933 5.167327 2.683140 5.508097 3.925582 4.632268 5.511214 5.190387 4.541436 4.165915 3.278692 4.355659 2.167189 3.434191 1.094158 3.923040 2.183547 3.460759 5.881861 6.177251 4.473653 4.625072 3.805694 4.296328 5.441515 7.047531 4.322511 5.308471 2.959601 4.330201 0.000000 6.195361 8.943165 8.901240 4.627453 6.463775 7.378116 2.693795 7.752617 8.270995 6.608204 7.279184 5.430544 8.041095 3.432343 2.173106 3.925670 1.096552 3.449966 2.187764 7.522196 9.172740 7.084955 6.964702 5.020611 8.522161 8.902751 8.763941 8.258989 5.967555 6.540045 2.509238 5.019507 0.000000 5.006089 9.047445 7.575963 4.636805 7.506753 5.171594 2.692390 7.728215 7.434931 6.764690 6.171927 5.334162 6.132717 3.430727 3.923119 2.171321 3.449604 1.096600 2.187995 7.877069 8.338775 6.855010 6.343800 5.466098 6.236727 7.103020 9.298962 6.785319 7.207544 4.243918 5.018375 2.514877 4.359927 0.000000 7.378782 10.802010 10.201122 6.250340 8.575173 7.830362 1.015436 9.496853 9.687656 8.424645 8.458309 7.045969 8.822671 4.833059 4.070478 4.564577 2.669850 3.376455 2.106101 9.317306 10.567719 8.801960 8.212948 6.717275 9.237528 9.682574 10.775903 9.495092 8.125322 6.984682 4.791706 5.526012 2.478452 3.705024 0.000000 7.005670 10.833793 9.761190 6.251577 8.906150 7.084103 1.015460 9.485767 9.409464 8.471752 8.094966 7.013805 8.183069 4.831141 4.563050 4.068070 3.376092 2.668070 2.105582 9.430183 10.284049 8.727087 8.005039 6.851541 8.473019 9.064161 10.951046 9.014061 8.516165 6.232076 5.522315 4.793895 3.706318 2.475218 1.742538 0.000000 0.6309200 0.2054956 0.1653039 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= 216 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9685 LenP2D= 31160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -971.976715844920 -972.033281733935 -0.056565889015 -972.294960309395 -0.261678575460 -972.312465401730 -0.017505092334 -972.317394197989 -0.004928796259 -972.319115377131 -0.001721179142 -972.319157494183 -0.000042117051 -972.319161823513 -0.000004329331 -972.319222176263 -0.000060352750 -972.319222682816 -0.000000506552 -972.319222690825 -0.000000008009 -972.319222922750 -0.000000231925 -972.319222931641 -0.000000008892 -972.319222932019 -0.000000000377 -972.319222932094 -0.000000000075 -972.319222932052 0.000000000043 -972.319222932 16 9.692140353712e+02 -5.380277054549e+03 1.887443559130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02432803e+00 -5.07510428e-01 5.50586368e-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 8 8 8 8 8 8 7 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 -0.019218000 0.008414884 -0.027412997 0.022255069 0.008575404 -0.012676978 0.021446649 0.015054926 -0.015151196 0.038674539 -0.019360412 -0.019517125 0.016543567 -0.015339675 0.020466818 -0.018292186 0.025162328 0.020611884 0.010826908 -0.004393345 -0.001614193 -0.004255440 -0.005247532 0.008042417 -0.001977232 -0.008354899 0.003395184 -0.011273678 0.008238231 -0.001568953 0.023197735 0.011352149 0.015242821 0.006036446 -0.009175646 0.002491393 0.004351500 -0.006602184 -0.008362506 -0.019811442 0.008335265 0.006533863 -0.007289454 -0.000981979 0.011220375 -0.000661929 0.001636593 -0.011145640 0.006933829 -0.005391752 0.014717888 0.003554458 -0.000607058 -0.015303947 -0.036784900 0.014938024 0.005020557 -0.009951397 0.001744064 0.011918495 0.003820918 0.002403283 0.001173017 -0.000237395 0.009476408 -0.010228470 0.000652202 0.001708592 0.010694088 0.000367279 0.001399959 0.012487819 0.011177637 -0.004360429 -0.009167234 0.002675454 0.001779285 0.004175488 0.001455830 -0.017194134 0.002809810 -0.013977107 -0.005425430 -0.010435419 -0.012117590 -0.010850438 -0.005403322 -0.013241126 -0.009227535 -0.005315742 0.004647115 -0.002505106 0.004164005 0.004591838 -0.000669656 -0.003862708 -0.003534884 0.000563790 0.005178613 -0.003999307 0.002134570 -0.004178538 -0.003201270 0.001204538 0.001879817 -0.003384639 0.001564914 -0.000879385 0.038674539 0.011569994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.343520803404 -972.343709865977 -0.000189062573 -972.343708203464 0.000001662513 -972.343671186758 0.000037016705 -972.343671555181 -0.000000368423 -972.343671450463 0.000000104718 -972.343671708520 -0.000000258057 -972.343671710422 -0.000000001902 -972.343671710719 -0.000000000297 -972.343671710804 -0.000000000085 -972.343671710770 0.000000000034 -972.343671711 11 9.678650273896e+02 -5.313046436672e+03 1.854786111946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.799555 -18.793839 -18.784030 -18.760798 -18.758683 -18.754909 -14.017028 -10.018569 -9.969579 -9.968906 -9.964691 -9.964183 -9.961842 -9.957897 -9.947438 -9.916663 -9.913893 -9.912397 -9.911566 -0.998290 -0.955681 -0.952757 -0.932119 -0.922434 -0.918198 -0.850043 -0.771835 -0.726246 -0.717032 -0.686916 -0.668416 -0.633754 -0.598337 -0.572048 -0.563674 -0.547980 -0.535025 -0.503093 -0.492599 -0.486556 -0.482570 -0.470180 -0.467444 -0.446995 -0.431905 -0.426565 -0.408462 -0.405783 -0.403240 -0.385303 -0.383814 -0.378298 -0.371391 -0.367101 -0.351491 -0.350736 -0.326429 -0.325280 -0.319176 -0.302950 -0.294808 -0.279780 -0.276277 -0.271232 -0.257277 -0.253537 -0.241841 -0.234721 -0.227673 -0.220311 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2.858701 2.917973 3.021687 2.864245 2.894054 2.915320 2.948325 2.919713 2.952101 2.733162 2.694371 2.764070 2.643678 2.701094 2.945104 2.746062 2.803025 2.976843 3.084041 3.019573 2.796355 3.211476 3.419154 3.077451 3.192793 4.805783 5.048859 4.721536 5.115822 5.242512 5.351786 57.408824 57.415318 57.409358 57.411822 57.402485 57.407915 57.389110 57.390056 57.378466 57.388505 57.396897 57.382476 80.071001 105.849415 105.850491 105.848645 105.844654 105.842003 105.840947 9.678650273896D+02 PT8057.900S 2017-06-29T03:06:37.000+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 34 35 36 O O O O O O N 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 -0.263821 -0.404504 -0.403404 -0.307322 -0.441283 -0.427550 -0.707951 -0.143894 -0.151393 -0.218415 -0.090112 -0.045342 -0.377344 0.421573 -0.374468 -0.385740 -0.417067 -0.405680 0.534884 0.222598 0.264103 0.264275 0.230626 0.204544 0.220220 0.223298 0.358876 0.339571 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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 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 -18.79956 -18.79384 -18.78403 -18.76080 -18.75868 -18.75491 -14.01703 -10.01857 -9.96958 -9.96891 -9.96469 -9.96418 -9.96184 -9.95790 -9.94744 -9.91666 -9.91389 -9.91240 -9.91157 -0.99829 -0.95568 -0.95276 -0.93212 -0.92243 -0.91820 -0.85004 -0.77183 -0.72625 -0.71703 -0.68692 -0.66842 -0.63375 -0.59834 -0.57205 -0.56367 -0.54798 -0.53503 -0.50309 -0.49260 -0.48656 -0.48257 -0.47018 -0.46744 -0.44699 -0.43190 -0.42656 -0.40846 -0.40578 -0.40324 -0.38530 -0.38381 -0.37830 -0.37139 -0.36710 -0.35149 -0.35074 -0.32643 -0.32528 -0.31918 -0.30295 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13244 0.85929 0.94437 0.92842 1.17366 1.02577 1.19673 0.38517 0.25221 0.39769 1.13235 0.85943 0.94661 0.91993 1.08921 1.02809 1.32222 0.38549 0.24903 0.49292 1.13237 0.85941 0.94866 0.91491 1.13444 1.33027 0.96864 0.35603 0.52055 0.25366 1.13231 0.85940 0.93883 0.92082 0.96681 1.21285 1.25777 0.17361 0.42428 0.41925 1.13233 0.85948 0.94156 0.92682 1.20433 1.03074 1.20703 0.42285 0.29131 0.44384 1.13236 0.85948 0.94744 0.90649 0.95245 1.16773 1.31492 0.21646 0.42732 0.51390 1.15902 0.83143 0.80938 0.75707 0.97176 1.08308 1.10317 0.22429 0.36621 0.39282 1.17441 0.81401 0.73762 0.55582 0.76718 0.85766 0.93315 0.05394 0.04669 0.13438 1.17443 0.81404 0.73878 0.56999 0.92503 0.89901 0.72990 0.14117 0.12366 0.01468 1.17440 0.81400 0.74201 0.54587 0.89913 0.76191 0.90188 0.13132 0.06971 0.13632 1.17447 0.81398 0.74608 0.55552 0.78583 0.85569 0.90164 0.07090 0.00347 0.19494 1.17458 0.81388 0.75982 0.54256 0.84053 0.74745 0.88697 0.03613 0.05027 0.18804 1.17438 0.81416 0.74144 0.62248 0.76730 0.87100 0.95802 0.07654 0.12063 0.20545 1.17439 0.81402 0.76336 0.33196 0.75156 0.89370 0.90020 -0.02880 0.00739 0.04910 1.17439 0.81409 0.75222 0.54037 0.90515 0.86748 0.84423 0.06489 0.20924 0.18478 1.17439 0.81406 0.75477 0.53713 0.91314 0.84875 0.85373 0.06539 0.16571 0.21121 1.17432 0.81419 0.74471 0.53265 0.90593 0.86145 0.86435 0.16108 0.14288 0.19272 1.17432 0.81418 0.74464 0.53713 0.90043 0.87401 0.85765 0.12647 0.20302 0.16175 1.17444 0.81414 0.76956 0.31361 0.82554 0.86678 0.86259 -0.05003 -0.05375 -0.03454 0.51213 0.29407 0.51311 0.23239 0.50933 0.24292 0.51259 0.25829 0.51198 0.26756 0.51085 0.27462 0.51373 0.26952 0.48063 0.16239 0.48346 0.17640 0.48053 0.15552 0.48225 0.16016 0.51269 0.24763 0.51122 0.23680 0.51463 0.26459 0.51450 0.26192 0.49529 0.19746 0.49509 0.19631 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 O O O O O O N 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 -0.295737 -0.425279 -0.418943 -0.305940 -0.460295 -0.438549 -0.698240 -0.074849 -0.130683 -0.176556 -0.102526 -0.040238 -0.351400 0.343118 -0.356835 -0.338290 -0.394284 -0.393585 0.511657 0.193796 0.254506 0.247758 0.229118 0.220458 0.214532 0.216745 0.356980 0.340149 0.363955 0.357587 0.239679 0.251979 0.220783 0.223575 0.307245 0.308607 0.00000 -2.49989416e+00 -5.79372959e-01 7.40852542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3541 -1.4726 1.8831 6.7889 -101.4551 -116.6050 -110.8937 -2.1219 2.2391 -4.3351 8.1962 -6.9537 -1.2425 -2.1219 2.2391 -4.3351 -332.9626 -88.4826 -7.9264 5.1505 39.5735 59.9087 -12.2935 -0.2145 -4.1103 31.5422 -5190.3539 -1895.9676 -430.0263 -229.7404 -6.4846 -136.4003 125.1031 26.9859 146.5977 -1157.4618 -1067.6182 -366.0888 -19.1539 16.0966 -27.4213 0 -972.3436717 6.24E-9 8.949E-6 6.0936444,-5.1699097,-0.9237346,-1.5776068,1.664691,-3.2230386 C01 [X(C12H17N1O6)] -2.4998942 -0.579373 0.7408525 @ 0.000008312 0.000000906 0.000008267 0.000010872 0.000006919 -0.000011060 0.000010832 0.000005877 0.000000221 0.000003255 -0.000001483 0.000003727 0.000013886 -0.000000138 0.000002434 -0.000000907 0.000018748 0.000019663 -0.000001523 -0.000003507 0.000006752 0.000007704 -0.000001028 0.000013746 -0.000023299 0.000005965 -0.000001657 0.000005259 -0.000012345 -0.000014873 0.000011313 -0.000005393 -0.000014839 -0.000012335 -0.000008817 -0.000022545 -0.000004591 0.000001754 0.000002284 -0.000002629 -0.000011082 0.000004515 0.000016641 0.000006991 -0.000019600 -0.000035333 -0.000007080 -0.000011955 0.000002045 -0.000003281 -0.000006371 0.000005940 0.000002647 -0.000005804 -0.000005261 0.000010427 -0.000002271 -0.000004017 0.000001825 -0.000001738 0.000001730 0.000003400 -0.000001279 -0.000004132 0.000006877 -0.000004322 0.000002684 -0.000002551 0.000013089 -0.000004316 0.000000710 0.000013819 0.000001744 0.000004411 0.000003308 -0.000007822 0.000005068 0.000007561 -0.000000540 -0.000005133 -0.000001497 -0.000003050 0.000007022 -0.000000208 -0.000007303 -0.000001781 -0.000006971 0.000006469 -0.000002482 -0.000005842 0.000004646 -0.000010474 0.000003029 0.000009821 0.000005698 0.000026085 0.000002998 -0.000008875 -0.000000270 -0.000006180 -0.000003515 0.000003330 -0.000001076 -0.000002352 0.000000162 -0.000001836 -0.000003929 0.000001110 254.13149999999985 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000096725 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19683.inp" -scrdir="/scratch/" chk=000096725-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 000096725 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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| 0.000194 0.000056 0.082818 0.028822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.0516035855 224 524 224 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 36 36 36 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211869 0.000000 2.864538 2.954840 0.000000 2.375362 4.857802 4.500670 0.000000 3.767225 2.857224 4.410935 2.945897 0.000000 2.820577 6.241595 4.340976 4.909179 6.367629 0.000000 6.650111 10.271482 9.451284 5.668382 8.189486 7.030541 0.000000 2.885658 1.453925 2.524443 3.761390 2.400535 4.949812 8.946214 0.000000 2.447964 2.457239 1.464307 4.208395 3.791545 3.876722 9.019406 1.549331 0.000000 2.464356 2.472347 3.064049 2.392470 1.467279 5.121252 7.886038 1.540516 2.544154 0.000000 1.500837 3.789468 2.468893 3.710772 4.207304 2.461322 7.763250 2.495482 1.547717 2.927171 0.000000 1.482734 3.821645 3.566388 1.437274 2.483671 4.099416 6.463573 2.529973 2.941462 1.537956 2.452302 0.000000 2.405091 5.055537 3.005049 4.771262 5.701693 1.465048 8.035208 3.914484 2.607621 4.356909 1.530566 3.739896 0.000000 3.026726 6.172432 5.610717 1.438042 4.166863 4.903895 4.231370 4.955973 5.242695 3.724331 4.378477 2.436555 5.187181 0.000000 4.211392 6.910045 6.797809 2.456900 4.529096 5.922554 3.738692 5.733765 6.254659 4.505452 5.403232 3.344514 6.307220 1.410100 0.000000 3.203422 6.987060 5.826953 2.468722 5.358503 4.419184 3.738766 5.716547 5.635345 4.635497 4.565063 3.257995 4.959379 1.410869 2.450124 0.000000 5.236887 8.258213 7.968281 3.748196 5.920902 6.446185 2.452680 7.025215 7.421059 5.864402 6.394993 4.596165 7.095484 2.439672 1.409216 2.829138 0.000000 4.463343 8.321254 7.155016 3.754255 6.576551 5.095224 2.452442 7.009400 6.904492 5.963393 5.701330 4.531583 5.925699 2.438035 2.826541 1.408216 2.453835 0.000000 5.357861 8.905920 8.142303 4.272877 6.834694 6.091819 1.395610 7.601504 7.722194 6.503502 6.539279 5.099048 6.942377 2.835761 2.462327 2.463659 1.426284 1.427010 0.000000 3.260592 2.115295 3.452196 4.088087 2.584455 4.994106 8.844382 1.116231 2.166801 2.152046 2.682811 2.760459 4.131687 5.094451 5.666071 5.932222 6.892861 7.111774 7.551623 0.000000 3.430495 2.680684 2.047390 5.274566 4.571793 4.249244 9.912091 2.176772 1.103400 3.494078 2.207997 3.951149 2.903185 6.263439 7.220679 6.629375 8.355133 7.847130 8.650612 2.501561 0.000000 2.739207 2.718508 2.787826 2.556303 2.127405 5.465927 8.200268 2.187480 2.838372 1.109661 3.389670 2.160186 4.618868 3.978163 4.924150 4.738969 6.274934 6.128978 6.806509 3.084551 3.831998 0.000000 2.133660 4.055003 3.437138 3.967557 4.224864 2.675545 7.609128 2.700452 2.204727 3.219946 1.111046 2.625058 2.167162 4.470905 5.256421 4.796001 6.185897 5.797062 6.437632 2.408029 2.599789 3.964012 0.000000 2.120543 4.201758 4.320879 2.111923 2.718927 4.139544 6.235256 2.848707 3.372140 2.208813 2.678744 1.113916 3.981209 2.632268 3.152443 3.546220 4.310147 4.604427 4.937981 2.618337 4.208331 3.104032 2.366225 0.000000 2.661129 5.217399 2.643586 4.939150 6.004857 2.139411 8.387088 4.237000 2.828932 4.566907 2.173051 4.090013 1.108145 5.444427 6.699961 5.093967 7.514805 6.122115 7.278217 4.706958 3.198193 4.559919 3.088397 4.586300 0.000000 3.384246 5.284312 3.433087 5.741402 6.314673 2.060127 8.925670 4.284187 2.910592 5.036256 2.171930 4.586753 1.102812 6.184961 7.228420 6.006559 8.004249 6.917040 7.877951 4.371282 2.775291 5.369676 2.508557 4.694677 1.797576 0.000000 4.694917 0.993103 3.808355 4.873920 2.386424 6.931711 10.316437 1.986038 3.303376 2.541764 4.474574 3.998745 5.846042 6.205280 6.786004 7.176083 8.164924 8.490865 8.948038 2.418625 3.614526 2.836385 4.627032 4.311969 6.045545 6.139843 0.000000 2.363077 3.434311 0.994597 3.800171 4.235274 4.182634 8.720487 2.809989 2.000361 2.820289 2.517873 3.108025 3.056080 4.882705 6.142217 5.028026 7.289116 6.375413 7.407902 3.765613 2.860354 2.349721 3.559768 4.023768 2.581473 3.759019 4.133195 0.000000 4.073649 3.720193 4.979506 2.643357 0.990534 6.781446 7.770112 3.269492 4.531893 2.011462 4.802719 2.702882 6.237206 3.806146 4.062400 5.069009 5.456575 6.242084 6.424773 3.518760 5.406842 2.351724 4.878297 3.029869 6.469828 6.960509 3.213533 4.628755 0.000000 2.341975 6.248467 4.404579 4.152266 5.978193 0.993314 6.157880 4.897199 4.015758 4.765543 2.548033 3.564828 1.996075 4.011697 5.070029 3.435511 5.567332 4.129602 5.174177 5.000533 4.614009 5.064615 2.821980 3.675182 2.457114 2.870979 6.846010 4.035490 6.263512 0.000000 4.595434 6.602104 6.959228 2.672041 3.988891 6.548866 4.629007 5.548077 6.325052 4.310995 5.670212 3.434983 6.769785 2.171974 1.095401 3.438378 2.179910 3.921836 3.457425 5.402510 7.258313 4.821840 5.439613 3.138095 7.208701 7.629302 6.334574 6.383295 3.464605 5.773416 0.000000 2.806252 6.737933 5.167327 2.683140 5.508096 3.925582 4.632268 5.511214 5.190387 4.541436 4.165915 3.278692 4.355659 2.167189 3.434191 1.094159 3.923041 2.183548 3.460760 5.881861 6.177250 4.473653 4.625073 3.805694 4.296328 5.441515 7.047531 4.322511 5.308472 2.959600 4.330202 0.000000 6.195360 8.943164 8.901240 4.627453 6.463774 7.378115 2.693795 7.752616 8.270994 6.608204 7.279184 5.430544 8.041095 3.432343 2.173105 3.925669 1.096551 3.449965 2.187763 7.522196 9.172740 7.084955 6.964701 5.020610 8.522161 8.902751 8.763941 8.258988 5.967556 6.540044 2.509238 5.019507 0.000000 5.006090 9.047445 7.575963 4.636806 7.506753 5.171595 2.692390 7.728215 7.434931 6.764690 6.171928 5.334162 6.132717 3.430727 3.923119 2.171322 3.449605 1.096600 2.187996 7.877069 8.338775 6.855011 6.343800 5.466098 6.236727 7.103020 9.298963 6.785319 7.207545 4.243918 5.018375 2.514877 4.359927 0.000000 7.378782 10.802010 10.201122 6.250340 8.575173 7.830362 1.015436 9.496852 9.687657 8.424645 8.458310 7.045969 8.822671 4.833060 4.070478 4.564577 2.669850 3.376454 2.106101 9.317306 10.567718 8.801960 8.212948 6.717275 9.237528 9.682574 10.775903 9.495092 8.125323 6.984681 4.791706 5.526012 2.478452 3.705024 0.000000 7.005670 10.833793 9.761191 6.251577 8.906150 7.084103 1.015460 9.485767 9.409464 8.471752 8.094966 7.013805 8.183069 4.831141 4.563051 4.068071 3.376092 2.668070 2.105583 9.430183 10.284049 8.727087 8.005040 6.851541 8.473019 9.064161 10.951046 9.014061 8.516166 6.232076 5.522315 4.793896 3.706318 2.475218 1.742538 0.000000 C12H17NO6 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,8,10,12,7,6,3,2,5,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:36OOOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s5s8;s1s9;s1s4s10;s6s11;s4;s14;s14;s15;s16;s7s17s18;s8;s9;s10;s11;s12;s13;s13;s2;s3;s5;s6;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6309200 0.2054955 0.1653039 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= 11026 NPrTT= 56395 LenC2= 9685 LenP2D= 31160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.023976557891 -972.061520836852 -0.037544278962 -972.317446177134 -0.255925340282 -972.337546050741 -0.020099873607 -972.342133548307 -0.004587497566 -972.343675456943 -0.001541908635 -972.343735559684 -0.000060102741 -972.343740295880 -0.000004736196 -972.343667473004 0.000072822876 -972.343667842557 -0.000000369553 -972.343667881337 -0.000000038780 -972.343667992944 -0.000000111607 -972.343667998097 -0.000000005152 -972.343667998400 -0.000000000303 -972.343667998480 -0.000000000081 -972.343667998490 -0.000000000009 -972.343667998 16 9.678651073323e+02 -5.313046567686e+03 1.854786188769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238446. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.17D+02 1.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.34D+01 1.98D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.08D-01 8.46D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.43D-04 2.05D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D-12 9.77D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.86D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.272 7.531 153.263 -9.646 12.959 107.117 339.714 22.110 268.629 -30.290 38.635 198.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2681.300S 2017-06-29T03:17:55.000+02:00 -18.79956 -18.79384 -18.78403 -18.76081 -18.75867 -18.75491 -14.01702 -10.01856 -9.96957 -9.96891 -9.96470 -9.96418 -9.96184 -9.95788 -9.94744 -9.91666 -9.91388 -9.91240 -9.91157 -0.99829 -0.95568 -0.95276 -0.93212 -0.92243 -0.91820 -0.85004 -0.77184 -0.72625 -0.71703 -0.68691 -0.66841 -0.63375 -0.59834 -0.57205 -0.56368 -0.54798 -0.53503 -0.50309 -0.49260 -0.48655 -0.48257 -0.47018 -0.46744 -0.44699 -0.43190 -0.42657 -0.40846 -0.40578 -0.40324 -0.38530 -0.38382 -0.37830 -0.37139 -0.36710 -0.35149 -0.35074 -0.32643 -0.32528 -0.31917 -0.30295 -0.29481 -0.27978 -0.27628 -0.27123 -0.25728 -0.25354 -0.24184 -0.23472 -0.22767 -0.22030 -0.21036 -0.18018 -0.04680 -0.02654 0.00963 0.02277 0.04674 0.04829 0.05971 0.06329 0.07465 0.08211 0.08497 0.09567 0.09706 0.09900 0.11724 0.12187 0.12850 0.13239 0.13281 0.14170 0.14939 0.15416 0.15654 0.16417 0.16838 0.17639 0.17724 0.19637 0.20283 0.20636 0.21194 0.21925 0.23401 0.23866 0.24997 0.25530 0.27237 0.27882 0.29819 0.30308 0.31129 0.31457 0.32167 0.32565 0.33261 0.34220 0.34502 0.35384 0.35869 0.36513 0.37397 0.37768 0.38370 0.38973 0.39555 0.40426 0.40764 0.41275 0.41989 0.42814 0.42988 0.43674 0.45755 0.46281 0.47522 0.48440 0.49310 0.50450 0.50813 0.51698 0.53797 0.55927 0.61034 0.61622 0.62271 0.63325 0.64298 0.65047 0.66495 0.66732 0.67840 0.71742 0.72311 0.73506 0.76586 0.78814 0.79510 0.79787 0.80912 0.84056 0.85385 0.86790 0.87268 0.88699 0.89710 0.89925 0.91191 0.92711 0.93730 0.94423 0.95580 0.96433 0.96969 0.98190 0.98757 1.02776 1.03433 1.04195 1.05518 1.07521 1.11212 1.12706 1.13254 1.14236 1.15188 1.16340 1.16656 1.17519 1.21474 1.22504 1.25232 1.25395 1.33401 1.37585 1.41440 1.45792 1.48084 1.65916 1.68060 1.71180 1.75583 1.77530 1.87606 22.27887 22.39706 22.50063 22.53561 22.54798 22.57016 22.59577 22.62166 22.62419 22.64339 22.68707 22.76669 31.48361 41.48611 41.49615 41.51898 41.53230 41.54921 41.58775 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 O O O O O O N 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 -0.295901 -0.425263 -0.418898 -0.306020 -0.460363 -0.438548 -0.698199 -0.075159 -0.130642 -0.176091 -0.102481 -0.039849 -0.351437 0.343384 -0.356829 -0.338564 -0.394393 -0.393593 0.511623 0.193845 0.254553 0.247666 0.229122 0.220242 0.214531 0.216724 0.356964 0.340143 0.363951 0.357576 0.239665 0.252025 0.220797 0.223577 0.307241 0.308602 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 O O O O O O N C C C C C C C C C C C C -0.295901 -0.068299 -0.078755 -0.306020 -0.096412 -0.080971 -0.082357 0.118685 0.123911 0.071575 0.126640 0.180393 0.079817 0.343384 -0.117165 -0.086539 -0.173596 -0.170016 0.511623 0.00000 2.52999616e+00 -6.37636537e-01 -5.70954015e-01 2.13271657e+02 7.53126422e+00 1.53263294e+02 -9.64628813e+00 1.29590666e+01 1.07117163e+02 -7.7980 -0.0006 -0.0005 -0.0002 1.8774 6.2966 17.1382 29.9425 38.4479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7627 29.9257 38.4318 71.5753 92.8496 102.5429 119.3186 160.4300 163.9389 180.7380 222.9955 249.7998 267.5639 292.4037 321.2599 339.8389 350.5988 361.0157 366.7343 375.4470 393.0214 416.3296 419.6019 424.5285 445.1698 449.8628 460.2132 468.2839 500.3471 520.0800 571.6484 583.7954 636.8595 665.1099 712.7547 729.8381 758.1121 806.0067 812.7885 827.1321 828.2721 851.9937 920.1803 933.0742 942.6212 947.9811 963.6153 989.8772 996.1697 1010.9013 1015.1458 1016.0147 1041.8561 1053.4457 1066.1468 1104.0018 1119.0924 1120.4107 1157.1098 1172.0770 1185.6876 1190.8135 1206.7855 1226.8628 1245.0161 1256.1815 1286.0747 1294.8657 1300.3198 1315.4785 1319.7225 1328.8795 1338.8227 1360.2603 1373.7474 1381.0184 1382.0457 1386.5315 1390.2028 1433.0581 1465.6741 1504.7831 1586.3014 1628.4157 1645.4024 2916.7235 2942.5734 2973.3899 2995.0317 3000.0055 3066.5763 3084.4194 3125.8714 3128.5305 3155.7244 3169.0757 3504.1831 3530.3860 3535.1866 3569.1237 3573.7115 3708.6326 3.9332 5.6264 5.8708 6.3621 4.5028 5.9885 6.3802 4.6008 3.4871 4.9741 5.1546 4.6588 4.9705 3.7522 4.7579 3.9493 4.4127 1.3275 1.0615 2.9734 1.3263 2.7280 2.4461 1.2759 3.7912 1.8241 1.3606 1.9704 3.5319 3.9445 3.3778 3.6074 6.8425 4.2915 3.7535 4.3137 4.7958 1.2712 3.5021 2.4775 3.2565 3.4073 3.7651 1.3847 3.1759 1.4352 3.1451 4.1768 2.8453 4.6001 2.6986 1.9853 2.6395 2.5569 2.6697 3.2240 1.3648 1.7193 1.6172 1.1586 1.4809 1.5507 1.3206 1.2915 1.3324 1.2667 1.2202 1.3276 1.3498 3.1112 1.3156 1.3128 1.3318 1.3921 1.1886 1.3952 5.1523 1.5421 1.3821 3.5319 1.0876 3.0821 7.3711 3.0915 1.4345 1.0818 1.0842 1.0828 1.0656 1.0840 1.0871 1.0993 1.0888 1.0889 1.0961 1.0956 1.0651 1.0654 1.0653 1.0450 1.0659 1.1041 0.0007 0.0030 0.0051 0.0192 0.0229 0.0371 0.0535 0.0698 0.0552 0.0957 0.1510 0.1713 0.2097 0.1890 0.2893 0.2687 0.3196 0.1019 0.0841 0.2469 0.1207 0.2786 0.2537 0.1355 0.4427 0.2175 0.1698 0.2546 0.5210 0.6286 0.6504 0.7244 1.6351 1.1185 1.1235 1.3538 1.6240 0.4866 1.3631 0.9986 1.3163 1.4573 1.8783 0.7103 1.6626 0.7599 1.7206 2.4113 1.6636 2.7697 1.6385 1.2075 1.6881 1.6718 1.7879 2.3152 1.0071 1.2716 1.2757 0.9377 1.2266 1.2956 1.1331 1.1453 1.2168 1.1777 1.1891 1.3115 1.3447 3.1721 1.3501 1.3659 1.4065 1.5177 1.3216 1.5677 5.7983 1.7468 1.5738 4.2735 1.3765 4.1120 10.9283 4.8300 2.2882 5.4224 5.5310 5.6403 5.6319 5.7480 6.0232 6.1620 6.2680 6.2794 6.4312 6.4827 7.7054 7.8236 7.8444 7.8430 8.0208 8.9468 0.1186 0.6253 0.2555 1.3711 9.7768 0.5490 1.8911 0.2426 7.8265 4.7186 7.4766 8.7436 7.3072 1.3425 1.4495 20.6941 11.7830 293.9645 12.2039 9.3285 100.4159 0.6582 31.4098 65.7955 23.3050 122.8441 177.7041 115.7797 1.4562 9.7604 16.9700 4.9874 0.4788 67.0894 6.3451 27.5141 16.3825 0.9276 44.1180 30.5764 24.7208 48.7185 215.3259 2.0925 61.2415 9.4964 58.9730 53.6064 18.8406 72.9173 99.5328 54.8970 52.3306 34.8135 52.6936 16.6488 8.4983 41.0356 35.0038 45.0932 55.9123 99.8583 20.8277 27.0610 29.0817 13.0791 3.5563 0.7318 31.0471 28.1798 12.2138 20.7112 9.2935 34.5407 26.6778 23.2520 5.7552 16.9665 7.1288 1.1788 5.6304 239.3882 0.3261 7.4585 237.0658 31.6932 30.1677 21.4673 40.5576 48.3193 13.4033 31.9766 11.8008 29.7961 11.0905 3.4583 5.1487 16.9080 17.7376 78.9866 15.2545 22.0398 8 8 8 8 8 8 7 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 -0.02 0.02 0.02 0.02 -0.02 -0.04 -0.02 -0.04 0.03 0.00 0.02 -0.02 0.03 0.02 -0.07 -0.07 0.06 0.07 0.04 -0.07 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 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