Gaussian 09 GINC-KIMIK2022 CBGUSER 000249692 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.1199999999998 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17584.inp" -scrdir="/scratch/" chk=000249692.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249692 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 20 22 4 5 8 6 9 7 10 7 11 12 13 23 14 24 15 25 16 26 17 27 18 19 16 28 17 29 30 31 20 32 21 33 22 22 34 1.715 1.7139 1.4893 1.4866 1.339 1.4339 1.384 1.436 1.3839 1.4728 1.3839 1.3835 1.4718 1.0956 1.4098 1.0874 1.4102 1.0891 1.4094 1.0872 1.4095 1.0871 1.4039 1.4059 1.3925 1.0892 1.3919 1.0895 1.0894 1.0893 1.3959 1.0913 1.3959 1.0906 1.3999 1.3984 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 20 13 13 21 1 1 18 19 19 22 2 2 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 19 19 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 18 22 22 22 34 34 20 21 21 105.3578 125.1519 129.4903 109.2452 130.3484 120.4064 109.1072 130.7983 120.0944 108.0505 120.7891 131.1603 108.2391 120.9618 130.799 125.5254 120.7921 113.6825 118.5253 121.3947 120.08 118.6831 121.4535 119.8633 118.3633 121.227 120.4097 118.377 121.2313 120.3917 119.8247 120.0107 120.1458 120.9715 119.1145 119.914 121.0387 119.0131 119.9482 120.9444 119.1449 119.9106 120.8449 119.1792 119.9759 119.1664 120.419 120.4142 120.3523 119.6949 119.9525 119.5188 119.8574 120.6238 119.4222 120.5299 120.0479 120.035 119.6755 120.2895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 19 19 8 8 18 18 9 9 28 28 10 10 29 29 13 13 32 32 13 13 33 33 1 1 18 18 19 19 34 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 6 9 7 10 7 10 13 23 13 23 7 11 7 11 14 24 14 24 6 12 6 12 15 25 15 25 5 12 5 12 16 26 16 26 17 27 17 27 18 19 18 19 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 21 33 21 33 11 30 11 30 12 31 12 31 1 22 1 22 22 34 22 34 2 21 2 21 2 20 2 20 -0.156 179.8793 179.7612 -0.2035 0.149 -179.7355 -179.7632 0.3522 -179.6784 0.2625 0.2181 -179.841 0.1057 -179.9435 -179.9254 0.0254 179.9433 -0.0823 -0.0182 179.9563 -0.0888 179.9972 179.8101 -0.1038 179.9583 0.057 0.0844 -179.8169 -0.0105 179.892 -179.9544 -0.0519 -0.0127 -179.9926 179.9251 -0.0547 0.0469 -179.9981 -179.8451 0.1099 -91.7557 89.8244 88.2997 -90.1201 -0.0007 179.9845 -179.9755 0.0097 -0.0127 -179.9475 179.8903 -0.0446 -0.0063 -179.9887 179.9737 -0.0087 0.0257 179.9726 -179.9297 0.0172 -178.4356 1.7918 -0.0179 -179.7905 178.4267 -1.7769 0.0119 179.8084 0.0133 179.9956 -179.9718 0.0105 -0.0439 -179.9903 179.8904 -0.0561 -179.9468 0.018 -0.1742 179.7906 -0.0057 -179.9857 -179.8017 0.2184 -0.0302 179.9527 -179.9949 -0.012 179.9887 0.0057 -0.0312 179.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68392 LenC2= 11479 LenP2D= 36544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.25D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00982 0.01492 0.01651 0.01707 0.01738 0.01796 0.01809 0.01920 0.02025 0.02030 0.02048 0.02073 0.02078 0.02084 0.02086 0.02087 0.02093 0.02103 0.02114 0.02119 0.02126 0.02134 0.02151 0.02163 0.02186 0.02193 0.02199 0.02367 0.02807 0.04401 0.13983 0.15074 0.15862 0.15929 0.15997 0.15998 0.15999 0.16000 0.16004 0.16014 0.16029 0.16101 0.18760 0.21948 0.22000 0.22063 0.22411 0.22710 0.23022 0.23591 0.24015 0.24529 0.24658 0.24852 0.24988 0.25044 0.25096 0.26002 0.30094 0.32356 0.33831 0.34185 0.34546 0.34605 0.34672 0.34753 0.34877 0.34885 0.34902 0.34923 0.34928 0.35047 0.35126 0.35151 0.35280 0.36170 0.38229 0.40566 0.41403 0.41551 0.41921 0.42840 0.43148 0.44160 0.44819 0.45220 0.45631 0.45941 0.46134 0.47013 0.47454 0.47766 0.48952 0.49444 0.55145 RFO step: Lambda=-1.24407603D-07. 1 2 0.00123731 0.00000078 0.00000059 0.00000039 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 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 3.42429 3.41787 2.82136 2.82333 2.60366 2.70288 2.66396 2.71679 2.67000 2.78706 2.66221 2.66129 2.78430 2.07904 2.67544 2.07102 2.67553 2.06506 2.67532 2.07017 2.67408 2.07028 2.69096 2.69374 2.67994 2.07023 2.67746 2.07017 2.07039 2.07046 2.65732 2.06883 2.65966 2.06620 2.66739 2.66849 2.06730 1.84182 2.13505 2.30562 1.90649 2.27927 2.09699 1.89338 2.30542 2.08152 1.88560 2.10894 2.28860 1.89673 2.11444 2.27131 2.28302 2.01802 1.98189 2.07735 2.11831 2.08752 2.08454 2.11606 2.08239 2.07258 2.11284 2.09777 2.07587 2.10838 2.09883 2.07196 2.14994 2.05822 2.10582 2.08986 2.08750 2.10921 2.08534 2.08863 2.10464 2.09183 2.08671 2.09996 2.09319 2.08993 2.11203 2.09419 2.07684 2.11101 2.08941 2.08187 2.06868 2.11503 2.09946 2.09872 2.10400 2.08040 2.12177 2.07505 2.08627 -0.03725 3.13693 3.13985 0.03086 0.02682 -3.03047 3.12796 0.07067 -2.98168 0.13386 0.20604 -2.96160 0.03354 -3.11696 -3.13667 -0.00399 3.11670 -0.02204 0.01070 -3.12804 -0.00726 -3.11219 3.06264 -0.04229 3.08332 -0.03659 0.03340 -3.08651 -0.01633 3.08421 3.13541 -0.04723 -0.00395 3.13851 3.12640 -0.01432 0.01785 -3.13917 -3.07831 0.04786 -2.58503 0.64258 0.58219 -2.47339 -0.00963 3.13550 3.12916 -0.00889 -0.00128 -3.13958 3.11906 -0.01925 0.00507 -3.13876 -3.13739 0.00197 0.01494 3.14149 -3.11132 0.01523 -3.09959 0.05915 -0.03946 3.11928 3.08263 -0.01311 0.02641 -3.06933 0.00173 -3.13764 3.13979 0.00042 -0.02350 3.13310 3.11480 -0.01178 -3.12482 0.02339 -0.00021 -3.13518 0.00273 -3.12628 3.09867 -0.03034 -0.00158 -3.12804 3.13321 0.00675 3.13664 -0.01968 -0.01737 3.10950 0.00000 -0.00006 0.00003 0.00006 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00008 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00014 0.00014 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00022 -0.00015 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00011 0.00016 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00012 0.00003 -0.00001 -0.00010 -0.00005 0.00039 0.00008 0.00053 0.00082 0.00055 0.00065 0.00038 -0.00014 -0.00007 -0.00007 0.00001 0.00014 -0.00003 0.00004 -0.00012 -0.00003 0.00014 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0.00006 -0.00006 0.00074 -0.00004 -0.00008 -0.00085 -0.00062 0.00043 0.00031 0.00135 0.00075 0.00095 -0.00031 -0.00011 -0.00058 -0.00045 0.00010 0.00023 0.00061 0.00015 -0.00024 -0.00070 0.00028 0.00044 -0.00061 -0.00045 -0.00103 -0.00047 0.00010 0.00067 0.00019 0.00001 0.00004 -0.00014 -0.00005 -0.00033 0.00011 -0.00016 0.00047 0.00032 0.00066 0.00052 -0.00187 -0.00112 -0.00207 -0.00132 0.00007 -0.00014 0.00053 0.00031 0.00022 0.00056 -0.00034 0.00000 -0.00011 -0.00010 0.00015 0.00017 -0.00014 -0.00040 0.00000 -0.00026 0.00038 0.00111 -0.00033 0.00040 -0.00074 -0.00081 0.00001 -0.00006 0.00011 0.00009 0.00032 0.00031 -0.00020 0.00006 -0.00055 -0.00028 0.00046 0.00037 -0.00026 -0.00035 0.00027 0.00053 0.00035 0.00061 -0.00100 -0.00017 -0.00091 -0.00008 0.00057 -0.00024 0.00032 -0.00049 3.42423 3.41762 2.82142 2.82353 2.60354 2.70289 2.66400 2.71676 2.67002 2.78702 2.66220 2.66133 2.78442 2.07904 2.67542 2.07103 2.67552 2.06506 2.67531 2.07018 2.67407 2.07027 2.69097 2.69364 2.67995 2.07022 2.67748 2.07017 2.07039 2.07047 2.65729 2.06882 2.65976 2.06616 2.66746 2.66842 2.06733 1.84174 2.13507 2.30572 1.90656 2.27927 2.09693 1.89338 2.30535 2.08151 1.88558 2.10898 2.28858 1.89678 2.11442 2.27126 2.28337 2.01794 1.98163 2.07739 2.11828 2.08751 2.08456 2.11591 2.08250 2.07257 2.11287 2.09774 2.07588 2.10845 2.09875 2.07185 2.14996 2.05824 2.10581 2.08987 2.08750 2.10919 2.08544 2.08855 2.10464 2.09182 2.08673 2.09997 2.09322 2.08990 2.11198 2.09427 2.07680 2.11102 2.08959 2.08168 2.06868 2.11495 2.09953 2.09872 2.10403 2.08036 2.12177 2.07511 2.08620 -0.03652 3.13690 3.13978 0.03000 0.02620 -3.03004 3.12827 0.07203 -2.98093 0.13481 0.20574 -2.96171 0.03296 -3.11741 -3.13657 -0.00375 3.11731 -0.02189 0.01046 -3.12874 -0.00698 -3.11175 3.06203 -0.04274 3.08229 -0.03705 0.03351 -3.08584 -0.01615 3.08422 3.13545 -0.04737 -0.00401 3.13819 3.12651 -0.01448 0.01831 -3.13885 -3.07764 0.04838 -2.58689 0.64146 0.58012 -2.47471 -0.00955 3.13536 3.12969 -0.00858 -0.00106 -3.13902 3.11871 -0.01925 0.00496 -3.13886 -3.13723 0.00214 0.01479 3.14108 -3.11131 0.01497 -3.09921 0.06026 -0.03978 3.11968 3.08190 -0.01392 0.02642 -3.06939 0.00183 -3.13755 3.14011 0.00073 -0.02370 3.13317 3.11425 -0.01207 -3.12437 0.02375 -0.00047 -3.13553 0.00300 -3.12575 3.09902 -0.02973 -0.00258 -3.12821 3.13231 0.00667 3.13720 -0.01992 -0.01706 3.10901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.006147 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.822361e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 20 22 4 5 8 6 9 7 10 7 11 12 13 23 14 24 15 25 16 26 17 27 18 19 16 28 17 29 30 31 20 32 21 33 22 22 34 1.8121 1.8087 1.493 1.494 1.3778 1.4303 1.4097 1.4377 1.4129 1.4748 1.4088 1.4083 1.4734 1.1002 1.4158 1.0959 1.4158 1.0928 1.4157 1.0955 1.4151 1.0955 1.424 1.4255 1.4182 1.0955 1.4169 1.0955 1.0956 1.0956 1.4062 1.0948 1.4074 1.0934 1.4115 1.4121 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 20 13 13 21 1 1 18 19 19 22 2 2 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 19 19 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 18 22 22 22 34 34 20 21 21 105.5287 122.3291 132.1026 109.2336 130.5923 120.1489 108.4828 132.0906 119.2623 108.0371 120.8332 131.1272 108.6744 121.1484 130.1364 130.8076 115.624 113.5539 119.0232 121.3702 119.6063 119.4351 121.2413 119.312 118.7499 121.0568 120.1933 118.9388 120.8011 120.2542 118.7143 123.1823 117.9273 120.6548 119.7399 119.605 120.8489 119.4811 119.6697 120.5869 119.8532 119.5598 120.3191 119.9312 119.7442 121.0106 119.9881 118.9941 120.9519 119.7144 119.2823 118.5265 121.1824 120.29 120.2478 120.5501 119.1983 121.5685 118.8916 119.5344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 19 19 8 8 18 18 9 9 28 28 10 10 29 29 13 13 32 32 13 13 33 33 1 1 18 18 19 19 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 6 9 7 10 7 10 13 23 13 23 7 11 7 11 14 24 14 24 6 12 6 12 15 25 15 25 5 12 5 12 16 26 16 26 17 27 17 27 18 19 18 19 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 21 33 21 33 11 30 11 30 12 31 12 31 1 22 1 22 22 34 22 34 2 21 2 21 2 20 2 -2.1346 179.7331 179.9003 1.768 1.5364 -173.6331 179.2188 4.0492 -170.8375 7.6698 11.8055 -169.6873 1.9218 -178.5884 -179.7182 -0.2284 178.5736 -1.2627 0.6129 -179.2234 -0.4161 -178.3154 175.4763 -2.423 176.6614 -2.0964 1.9139 -176.8439 -0.9359 176.7123 179.6458 -2.706 -0.2265 179.8236 179.1294 -0.8205 1.0226 -179.8613 -176.374 2.7421 -148.1111 36.817 33.3572 -141.7147 -0.5515 179.6512 179.2877 -0.5096 -0.0733 -179.8848 178.7087 -1.1028 0.2905 -179.8375 -179.7591 0.1129 0.8558 179.994 -178.2653 0.8729 -177.5931 3.3891 -2.2607 178.7216 176.6218 -0.7514 1.5134 -175.8597 0.0989 -179.7735 179.8965 0.0241 -1.3465 179.5137 178.4647 -0.6751 -179.0392 1.3401 -0.0119 -179.6326 0.1564 -179.1224 177.5408 -1.7381 -0.0906 -179.2236 179.5199 0.3868 179.716 -1.1276 -0.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.1199999999998 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111512 0.000000 5.978601 6.860883 0.000000 7.312967 8.329929 1.489264 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97451 1.00957 1.09107 0.91744 1.79793 1.80207 1.78891 0.22712 0.22745 0.22791 0.86881 0.91410 0.75380 0.81395 0.94785 0.63476 0.74382 1.22404 0.97445 1.00969 1.09040 0.91629 1.78382 1.80119 1.80393 0.22827 0.22754 0.22670 0.68943 0.90270 0.94472 0.53005 0.93089 0.93063 1.17437 0.81371 0.76125 0.36310 0.92372 0.91443 0.77074 -0.12682 -0.30361 0.21431 1.17432 0.81369 0.75300 0.45351 0.90105 0.93787 0.78094 0.01517 -0.07190 0.22443 1.17431 0.81364 0.75048 0.47637 0.93188 0.90498 0.78634 -0.09181 0.00565 0.22129 1.17432 0.81369 0.75469 0.42406 0.94069 0.90695 0.77639 -0.11983 -0.07647 0.21740 1.17432 0.81368 0.75494 0.42618 0.91071 0.93765 0.77498 -0.07579 -0.09307 0.21807 1.17428 0.81391 0.74288 0.59328 0.91853 0.95141 0.77156 0.07273 0.23357 0.26005 1.17432 0.81397 0.75032 0.55243 0.93005 0.94599 0.76401 0.09403 0.13379 0.23655 1.17433 0.81390 0.75254 0.56124 0.95722 0.92679 0.75280 0.17278 -0.00434 0.22817 1.17432 0.81400 0.74974 0.54498 0.93576 0.93874 0.76746 0.04925 0.20381 0.23956 1.17431 0.81399 0.74872 0.55772 0.94450 0.92959 0.76830 0.21026 0.04810 0.24001 1.17432 0.81385 0.75546 0.40624 0.91448 0.78216 0.92143 -0.13524 0.21278 -0.21055 1.17438 0.81410 0.75452 0.51767 0.91778 0.94074 0.76272 0.01278 0.11688 0.24502 1.17437 0.81409 0.75413 0.51591 0.93397 0.92744 0.76114 0.08526 0.06964 0.24705 1.17439 0.81410 0.75604 0.51056 0.94466 0.91669 0.75655 0.16597 -0.04054 0.24269 1.17439 0.81409 0.75584 0.52162 0.92015 0.94364 0.75343 -0.03633 0.14892 0.24120 1.17434 0.81395 0.74960 0.52794 0.89440 0.78831 0.95020 0.03167 0.20751 0.21948 1.17436 0.81400 0.75182 0.53779 0.91467 0.77747 0.93599 0.09080 0.22523 0.16312 1.17433 0.81388 0.74588 0.62518 0.91738 0.85643 0.83885 0.01629 0.23650 -0.12188 1.17436 0.81404 0.75314 0.50955 0.91891 0.77982 0.92912 0.01189 0.21435 0.08765 1.17431 0.81391 0.74387 0.64884 0.80850 0.85521 0.95146 -0.03410 0.23274 -0.02377 0.51536 0.22186 0.52076 0.23151 0.51756 0.21809 0.52015 0.22507 0.52010 0.22449 0.51890 0.24924 0.51864 0.24738 0.51885 0.24845 0.51896 0.24888 0.51140 0.20949 0.51537 0.22357 0.51259 0.22763 -2.1425 0.3853 -1.1252 2.4504 -141.4288 -127.9581 -141.5421 -0.5148 -5.9119 -0.3851 -4.4525 9.0182 -4.5658 -0.5148 -5.9119 -0.3851 -363.4710 -28.4766 -44.7206 -102.4365 -15.8004 -27.3260 -46.3550 2.8970 -9.5556 -1.2857 -9976.7224 -1966.3190 -789.9764 -200.6957 -256.9407 -176.0158 -28.5062 -177.5651 -41.7817 -1951.7615 -1854.4809 -553.4213 -16.9128 -51.2431 -35.2895 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 0 311.1199999999998 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296622 0.000000 6.526681 7.143655 0.000000 7.705524 8.559499 1.493002 0.000000 7.264640 7.398031 1.494043 2.378146 0.000000 8.869150 9.452885 2.383641 1.430304 2.366405 0.000000 8.632986 8.824976 2.379269 2.351015 1.437665 1.474847 0.000000 5.256306 6.131935 1.377799 2.515460 2.625027 3.690401 3.734837 0.000000 8.013665 9.231052 2.637282 1.409705 3.767947 2.461384 3.688565 3.148664 0.000000 7.087706 6.773565 2.656768 3.773176 1.412905 3.697018 2.459471 3.365777 5.142069 0.000000 10.134529 10.830113 3.721773 2.468997 3.749840 1.408779 2.625456 4.947905 2.860401 5.025068 0.000000 9.671099 9.583464 3.720613 3.730425 2.478850 2.614609 1.408291 5.029837 5.013172 2.857349 3.309666 0.000000 4.115949 4.660283 2.592787 3.932851 3.350206 4.972647 4.699418 1.473389 4.605686 3.515497 6.300359 5.821819 0.000000 9.393387 10.638240 3.877768 2.434815 4.751030 2.814991 4.268279 4.549934 1.415782 6.160494 2.461438 5.398229 6.010710 0.000000 8.319482 7.736160 3.892602 4.746375 2.442753 4.267225 2.811825 4.755192 6.154652 1.415828 5.401876 2.456444 4.910899 6.983871 0.000000 10.359916 11.361483 4.296554 2.822844 4.744438 2.430538 3.859331 5.284772 2.462325 6.112949 1.415719 4.702800 6.730299 1.418162 6.668443 0.000000 9.526308 9.090052 4.306909 4.733892 2.836746 3.854362 2.431923 5.438377 6.105909 2.463598 4.704231 1.415064 5.900905 6.667967 1.416852 6.079100 0.000000 2.773930 4.123298 3.769625 4.977877 4.614753 6.129301 5.948222 2.492923 5.417803 4.698915 7.408216 7.075967 1.423994 6.827511 6.059903 7.699258 7.116843 0.000000 4.628743 4.099525 3.235178 4.648590 3.497027 5.437648 4.874930 2.549862 5.513231 3.261412 6.801919 5.784920 1.425465 6.860553 4.505445 7.412114 5.622292 2.441531 0.000000 1.812056 2.817215 5.007340 6.302277 5.649541 7.387456 7.051079 3.793808 6.794542 5.447945 8.706768 8.065726 2.463414 8.207979 6.707409 9.059486 7.910045 1.406193 2.817020 0.000000 4.122969 2.780874 4.621466 6.047251 4.786952 6.828108 6.178815 3.832159 6.870176 4.280818 8.199986 6.968685 2.465060 8.234830 5.356193 8.817748 6.607819 2.816914 1.407434 2.439577 0.000000 2.815064 1.808661 5.359384 6.761241 5.726662 7.694790 7.155658 4.323445 7.430074 5.277173 9.061898 8.024199 2.851914 8.837974 6.404362 9.563396 7.690169 2.443773 2.444835 1.411524 1.412104 0.000000 5.264612 6.611304 2.102335 2.669882 3.539651 4.047623 4.439587 1.100181 2.771462 4.421156 5.117578 5.807383 2.162593 4.171847 5.788121 5.156038 6.370426 2.686655 3.403317 4.059452 4.563714 4.832915 0.000000 7.353131 8.806897 2.958389 2.190171 4.326930 3.464407 4.540450 2.963894 1.095939 5.605966 3.956172 5.918108 4.316229 2.176839 6.764975 3.450358 6.899607 4.908645 5.369591 6.274967 6.639348 7.034203 2.238731 0.000000 6.172876 5.723112 2.986464 4.341681 2.189076 4.552626 3.461421 3.236003 5.612553 1.092784 5.931944 3.949543 2.932000 6.775185 2.171095 6.909277 3.445769 3.979066 2.528195 4.538748 3.352620 4.281809 4.318952 5.886137 0.000000 11.040208 11.577102 4.568060 3.467291 4.289205 2.185656 2.949069 5.868573 3.955861 5.404329 1.095488 3.147644 7.153341 3.453374 5.501692 2.182730 4.553368 8.310615 7.533148 9.569972 8.907053 9.841533 6.135588 5.051574 6.404861 0.000000 10.697686 10.669505 4.559864 4.259596 3.474903 2.926340 2.182557 5.916688 5.384089 3.952786 3.133916 1.095543 6.819535 5.488487 3.449620 4.541468 2.182838 8.070654 6.826514 9.108171 8.033944 9.097441 6.596485 6.384788 5.044788 2.618057 0.000000 9.822217 11.267745 4.798351 3.428661 5.788500 3.910451 5.362202 5.276316 2.177935 7.193440 3.448956 6.487657 6.706706 1.095517 8.061617 2.178617 7.763147 7.387834 7.635146 8.765156 8.972708 9.483957 4.710334 2.500679 7.750679 4.351299 6.538636 0.000000 8.457380 7.568126 4.813582 5.784123 3.433567 5.360687 3.907175 5.507376 7.186636 2.175151 6.490516 3.445309 5.410915 8.060524 1.095485 7.762700 2.178113 6.450651 4.832069 6.894782 5.423789 6.439520 6.574346 7.739005 2.490014 6.551210 4.349741 9.132618 0.000000 11.407798 12.450595 5.390882 3.918365 5.779300 3.426135 4.785112 6.370408 3.449364 7.121963 2.179173 5.450764 7.819577 2.178201 7.576591 1.095606 6.858557 8.769733 8.495705 10.136695 9.901384 10.652817 6.194566 4.345830 7.956994 2.512033 5.100311 2.499863 8.666305 0.000000 10.468622 9.873709 5.400939 5.766084 3.932283 4.776489 3.427443 6.529236 7.112904 3.451364 5.447433 2.179453 6.941026 7.573409 2.179046 6.855045 1.095642 8.137516 6.580297 8.865243 7.472224 8.570933 7.465278 7.946243 4.341442 5.106531 2.513764 8.663984 2.502721 7.536546 0.000000 2.873163 4.977806 3.983384 4.967116 5.013857 6.211373 6.230943 2.701852 5.184678 5.291391 7.393008 7.431664 2.187396 6.548826 6.659544 7.527649 7.610939 1.094780 3.440428 2.160635 3.911544 3.428232 2.508416 4.555037 4.694094 8.348447 8.365652 7.000395 7.130592 8.561450 8.651660 0.000000 5.721132 4.944225 3.033419 4.357202 3.013648 4.934238 4.270046 2.788312 5.349122 2.790918 6.268864 5.082847 2.184617 6.598471 3.918020 6.988570 4.926614 3.436259 1.093386 3.909514 2.163729 3.429787 3.738180 5.386653 2.321945 6.912801 6.095606 7.443454 4.316671 8.046875 5.860857 4.352115 0.000000 4.982110 2.888934 5.341180 6.749187 5.292077 7.389892 6.616024 4.723264 7.647689 4.621360 8.748207 7.249473 3.457889 8.967886 5.488959 9.453703 6.749304 3.910590 2.177811 3.426745 1.093970 2.167491 5.514594 7.493150 3.730220 9.373751 8.302199 9.742799 5.409533 10.521588 7.513848 5.005086 2.498471 0.000000 0.4562189 0.1124784 0.0942245 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68392 LenC2= 11287 LenP2D= 35807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1687.90307685901 -1687.98243704902 -0.079360190010 -1688.13552070005 -0.153083651027 -1687.53811497574 0.597405724312 -1688.14662635305 -0.608511377314 -1688.21579001048 -0.069163657427 -1688.21600345941 -0.000213448931 -1688.21622559244 -0.000222133030 -1688.21623763695 -0.000012044508 -1688.21624054297 -0.000002906028 -1688.21634515125 -0.000104608278 -1688.21634561184 -0.000000460589 -1688.21634537641 0.000000235430 -1688.21634568232 -0.000000305907 -1688.21634568739 -0.000000005070 -1688.21634568822 -0.000000000827 -1688.21634568833 -0.000000000111 -1688.21634568830 0.000000000031 -1688.21634569 18 1.682814091873e+03 -7.589464625693e+03 2.408627075660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42921132e-01 1.51574054e-01 -4.42675821e-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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023095172 -0.004257766 0.042207752 0.047126362 -0.011235564 -0.006748068 -0.026090529 -0.014779305 0.001366377 0.005921918 -0.014590607 -0.000410581 -0.010995329 0.011069299 0.000550190 0.018499506 -0.000198573 -0.000990586 0.003762875 0.018522119 -0.000227816 0.014093179 0.018797211 -0.000316503 -0.003034547 0.009960367 0.000148615 0.013874708 -0.007509133 -0.000657575 -0.011346270 -0.001290153 0.000621741 -0.004156476 -0.010436409 0.000222630 -0.003385859 0.001011255 0.000421413 0.003626611 0.015464409 -0.000159710 0.015130356 -0.000842355 -0.000761521 -0.012736065 -0.009118860 0.000681633 -0.011676570 -0.009882559 0.000588641 -0.003219139 0.001681998 0.000693381 -0.003397939 0.001379885 -0.006464415 -0.016369328 0.003336439 -0.020404716 0.001239388 -0.000340409 -0.007276492 -0.026581815 0.005935104 -0.002237871 -0.005060992 0.002221039 0.000304004 0.002771933 0.005057595 -0.000159514 0.001876162 -0.000109556 -0.000159986 -0.003521145 -0.004232308 0.000185578 -0.005165202 -0.002273767 0.000268916 -0.002634891 0.003708136 0.000153797 0.002742819 -0.003194336 -0.000124742 -0.004283743 0.001110881 0.000224620 -0.000158879 -0.004559028 0.000021705 -0.000182795 -0.000057205 0.001567047 -0.001528753 0.000205554 -0.001939324 0.001765279 -0.000553401 -0.001188621 0.047126362 0.010265693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.23490143223 -1688.23492369278 -0.000022260547 -1688.23492346959 0.000000223186 -1688.23492382320 -0.000000353607 -1688.23492388034 -0.000000057143 -1688.23492388910 -0.000000008759 -1688.23492388947 -0.000000000365 -1688.23492388953 -0.000000000057 -1688.23492388957 -0.000000000041 -1688.23492389 9 1.681640206229e+03 -7.487411003839e+03 2.358165325000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718195 -100.716828 -9.988514 -9.987987 -9.946207 -9.938639 -9.937195 -9.935081 -9.931846 -9.928493 -9.922188 -9.919615 -9.918791 -9.917884 -9.915530 -9.915124 -9.914074 -9.914064 -9.913556 -9.913350 -9.913224 -9.912688 -9.197099 -9.195746 -7.023186 -7.021872 -7.009128 -7.008418 -7.007708 -7.007097 -0.842298 -0.820221 -0.788349 -0.782520 -0.774237 -0.743166 -0.717856 -0.700368 -0.688316 -0.681318 -0.657009 -0.653530 -0.600511 -0.578643 -0.577659 -0.550369 -0.536465 -0.525574 -0.506766 -0.479839 -0.466592 -0.453153 -0.448895 -0.436168 -0.424637 -0.410162 -0.408140 -0.404282 -0.399002 -0.388693 -0.383060 -0.380420 -0.373432 -0.370961 -0.366514 -0.347533 -0.340046 -0.326837 -0.322022 -0.318482 -0.312619 -0.307697 -0.299283 -0.297767 -0.289830 -0.284452 -0.271117 -0.260894 -0.247433 -0.237800 -0.233248 -0.202840 -0.200880 -0.109898 -0.067721 -0.064930 -0.051785 -0.046415 -0.036542 -0.007161 0.007928 0.018643 0.068468 0.086493 0.090163 0.096950 0.103036 0.110724 0.113487 0.122692 0.125758 0.127720 0.129738 0.137117 0.145688 0.153105 0.166452 0.168485 0.183025 0.190801 0.192343 0.196599 0.206158 0.212251 0.214270 0.224135 0.232694 0.244737 0.252532 0.258062 0.265103 0.266585 0.277034 0.279596 0.283160 0.286860 0.298158 0.304849 0.311369 0.315305 0.316726 0.324531 0.327753 0.333984 0.345446 0.347901 0.349242 0.353443 0.355948 0.359534 0.367411 0.373727 0.375943 0.377711 0.382786 0.384645 0.387119 0.387565 0.391985 0.400601 0.403547 0.407726 0.410870 0.424520 0.425314 0.431854 0.438877 0.444394 0.452343 0.464567 0.472052 0.475436 0.487653 0.499681 0.505005 0.510864 0.516622 0.520696 0.538212 0.545460 0.565467 0.581639 0.587875 0.589613 0.595932 0.600466 0.615652 0.620578 0.637063 0.641667 0.642990 0.647544 0.660300 0.667601 0.684616 0.702156 0.708125 0.714340 0.724973 0.740236 0.765356 0.809412 0.822980 0.826628 0.836164 0.863577 0.884972 0.906639 0.911602 0.930478 0.939702 0.944088 0.954636 0.972519 0.980241 0.982476 1.005219 1.017540 1.030129 1.040028 1.051714 1.081009 1.119058 1.130939 1.145199 1.163817 1.171630 1.182586 1.191835 1.207428 1.233224 1.257611 1.266336 1.280766 1.296536 1.358367 1.406747 1.434160 1.451555 1.488988 5.844601 5.847976 5.881114 5.887990 5.909993 5.945494 8.740579 8.895227 22.231082 22.373244 22.446248 22.491757 22.517130 22.548036 22.568889 22.588786 22.598008 22.621151 22.637059 22.671259 22.672771 22.710039 22.714207 22.733015 22.759355 22.770814 22.791191 22.813531 217.636473 217.808286 137.016870 137.016861 15.955653 15.955712 15.954686 15.954533 15.953606 15.953719 15.954068 15.953416 15.952592 15.952050 15.952000 15.951709 15.954448 15.955790 15.955483 15.954206 15.954485 15.954792 15.956113 15.955917 21.398267 21.398250 20.478800 20.478745 20.497726 20.498196 20.497787 20.498129 1.922917 1.479496 2.703478 2.053733 1.495867 1.625863 1.705384 1.753276 1.973294 1.639578 1.789602 1.727055 1.591280 1.500237 1.574728 1.655148 1.550376 1.415914 1.405153 1.264737 1.280112 1.435245 1.353884 1.566515 1.378468 1.356820 1.489032 1.553693 1.337591 1.393942 1.470743 1.189571 1.371188 1.023421 1.386001 1.672435 1.459097 1.416144 0.994049 1.443867 1.457545 1.946832 1.513574 1.425484 2.249885 1.338452 2.531656 1.131442 1.466458 1.713892 1.192443 1.247616 1.341280 1.416928 1.399218 1.452105 2.567283 1.671828 1.479027 1.499275 2.907837 1.639989 1.628583 1.247028 1.296957 1.255087 1.319989 1.529337 1.237384 1.156903 1.231766 1.782689 1.304314 1.230228 1.267964 1.411997 1.332083 1.249464 1.500946 1.252795 0.989877 1.323725 1.168398 1.554814 1.283214 1.068053 1.302001 1.444924 1.279161 1.528132 1.368517 1.405018 1.633030 1.509981 1.427498 1.418497 1.584582 1.826402 1.336460 1.375793 1.595825 1.342991 1.733837 1.446434 2.069473 1.635140 1.997038 2.151724 1.666692 1.583720 1.945696 1.632495 1.638437 1.734923 1.596831 1.727883 1.988301 1.749062 1.915690 2.011111 2.044045 2.124714 2.282348 1.912070 1.792629 1.895191 2.042946 1.803221 1.866023 1.977217 1.873965 1.689290 1.887568 1.914514 2.428560 2.159283 2.045997 2.030547 1.744729 2.051479 2.468508 2.528586 1.888246 2.263283 2.475865 2.875757 2.777378 2.446341 2.567930 3.037347 2.552911 3.002020 2.746808 2.792239 2.475218 2.780425 3.106867 2.750985 2.430293 2.655156 2.688167 2.441702 2.461625 2.657603 2.482476 2.748646 2.797064 3.002921 2.839751 2.928584 2.903518 2.924078 2.892270 2.877728 2.855345 2.864306 2.911252 2.903169 3.001455 2.931543 3.187398 3.208586 2.780121 2.656808 3.025484 2.636011 2.934879 3.014924 3.124760 2.976182 2.862878 2.923296 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0.81851 0.87063 0.12296 0.21026 0.16393 1.17445 0.81391 0.73858 0.69926 0.88424 0.83264 0.83103 -0.00004 0.10052 0.01059 1.17438 0.81406 0.75349 0.52187 0.91377 0.82783 0.87423 -0.01765 0.19333 0.15887 1.17445 0.81393 0.74029 0.69349 0.77511 0.87520 0.89621 -0.02155 0.13204 0.04190 0.51575 0.25051 0.51721 0.24337 0.51712 0.20843 0.51633 0.23677 0.51625 0.23463 0.51571 0.25551 0.51574 0.25434 0.51574 0.25453 0.51573 0.25420 0.51059 0.22206 0.51403 0.19738 0.51047 0.22776 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 Cl Cl C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.012108 -0.002295 0.360919 0.016147 0.128297 0.165321 0.131501 -0.452073 -0.371968 -0.376425 -0.403017 -0.413589 0.449787 -0.254324 -0.266022 -0.237810 -0.237728 -0.367553 -0.416477 -0.085160 -0.214182 -0.121081 0.233740 0.239418 0.274450 0.246896 0.249114 0.228776 0.229929 0.229731 0.230071 0.267350 0.288593 0.261773 0.00000 -1.11399049e+00 -2.78859699e-01 -3.03697550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8315 -0.7088 -0.7719 3.0192 -145.3459 -128.1040 -144.3141 -5.8297 -3.6186 5.1266 -6.0912 11.1507 -5.0594 -5.8297 -3.6186 5.1266 -432.7349 -116.1881 -11.7857 -118.2714 -68.8971 -22.2623 -61.9332 -29.2678 0.4409 -3.5415 -11040.0699 -2681.0876 -624.0213 -997.0076 -158.7996 -840.9179 -261.7003 -108.4381 -328.0238 -2251.0402 -1994.1159 -628.6625 -69.3305 -30.6828 -275.7272 0 -1688.2349239 7.363E-9 3.784E-5 -4.5286945,8.2902446,-3.7615501,-4.3342478,-2.6903081,3.8114871 C01 [X(C20H12Cl2)] -1.1139905 -0.2788597 -0.3036975 @ 0.000001491 -0.000008182 0.000003557 -0.000054334 0.000027258 -0.000004337 0.000080697 0.000103250 0.000143442 0.000003565 -0.000012315 -0.000091141 -0.000032571 -0.000040277 -0.000086828 -0.000017032 -0.000004791 0.000044360 0.000028096 0.000042706 0.000012313 -0.000117566 -0.000057609 -0.000068307 -0.000028391 0.000008435 -0.000017294 0.000010615 -0.000020048 -0.000015654 0.000002401 -0.000011434 0.000024601 -0.000006356 -0.000016654 0.000004749 0.000113154 -0.000044935 0.000003408 0.000014438 0.000013813 -0.000000003 0.000019210 0.000003067 -0.000004741 -0.000006127 -0.000010991 0.000001126 -0.000015142 0.000000432 -0.000007675 -0.000026519 0.000077615 -0.000025689 -0.000095778 0.000056807 0.000049754 -0.000028311 0.000006363 -0.000010226 0.000062332 0.000000620 0.000004757 0.000058384 -0.000070181 -0.000013831 0.000013598 0.000001802 0.000018225 0.000002232 -0.000000076 0.000019148 -0.000011164 0.000017438 0.000010656 -0.000003420 -0.000001420 -0.000009376 0.000004329 -0.000009151 -0.000013009 -0.000003560 -0.000004748 0.000007436 -0.000009973 -0.000012459 0.000012145 -0.000001823 -0.000002108 -0.000002641 0.000006204 -0.000007691 0.000006263 0.000006228 -0.000021237 0.000010481 0.000024481 -0.000014797 0.000005111 0.000006612 0.000011500 -0.000010782 311.1199999999998 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000249692 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.1199999999998 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18564.inp" -scrdir="/scratch/" chk=000249692-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 000249692 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000044 0.028347 0.008704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.943914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.3705119965 260 600 260 83 83 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 34 34 34 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 0 311.1199999999998 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296623 0.000000 6.526682 7.143655 0.000000 7.705525 8.559499 1.493002 0.000000 7.264640 7.398030 1.494043 2.378146 0.000000 8.869151 9.452885 2.383641 1.430303 2.366405 0.000000 8.632987 8.824976 2.379269 2.351015 1.437666 1.474847 0.000000 5.256306 6.131934 1.377800 2.515460 2.625027 3.690402 3.734837 0.000000 8.013666 9.231052 2.637282 1.409706 3.767947 2.461384 3.688565 3.148665 0.000000 7.087706 6.773564 2.656768 3.773177 1.412905 3.697018 2.459472 3.365777 5.142069 0.000000 10.134530 10.830113 3.721773 2.468997 3.749840 1.408779 2.625456 4.947906 2.860402 5.025068 0.000000 9.671100 9.583464 3.720612 3.730424 2.478850 2.614609 1.408291 5.029837 5.013172 2.857350 3.309666 0.000000 4.115950 4.660283 2.592787 3.932851 3.350206 4.972647 4.699418 1.473389 4.605685 3.515497 6.300359 5.821819 0.000000 9.393388 10.638240 3.877768 2.434815 4.751030 2.814991 4.268279 4.549935 1.415783 6.160495 2.461439 5.398229 6.010710 0.000000 8.319482 7.736160 3.892602 4.746374 2.442753 4.267225 2.811825 4.755192 6.154652 1.415828 5.401876 2.456445 4.910899 6.983871 0.000000 10.359917 11.361483 4.296554 2.822844 4.744438 2.430538 3.859331 5.284773 2.462326 6.112949 1.415719 4.702800 6.730299 1.418162 6.668443 0.000000 9.526309 9.090052 4.306909 4.733892 2.836746 3.854362 2.431923 5.438377 6.105909 2.463598 4.704231 1.415064 5.900905 6.667967 1.416852 6.079099 0.000000 2.773931 4.123297 3.769625 4.977877 4.614753 6.129301 5.948222 2.492923 5.417803 4.698915 7.408216 7.075967 1.423994 6.827511 6.059902 7.699258 7.116843 0.000000 4.628744 4.099525 3.235178 4.648590 3.497026 5.437648 4.874930 2.549862 5.513231 3.261412 6.801919 5.784920 1.425465 6.860553 4.505444 7.412115 5.622292 2.441531 0.000000 1.812056 2.817215 5.007340 6.302278 5.649541 7.387456 7.051080 3.793808 6.794542 5.447945 8.706768 8.065726 2.463415 8.207979 6.707409 9.059486 7.910046 1.406193 2.817020 0.000000 4.122970 2.780874 4.621466 6.047251 4.786952 6.828108 6.178815 3.832159 6.870176 4.280818 8.199986 6.968685 2.465060 8.234831 5.356193 8.817748 6.607819 2.816914 1.407434 2.439577 0.000000 2.815064 1.808661 5.359383 6.761241 5.726661 7.694790 7.155658 4.323445 7.430073 5.277172 9.061898 8.024199 2.851914 8.837974 6.404361 9.563396 7.690169 2.443773 2.444835 1.411524 1.412104 0.000000 5.264613 6.611305 2.102335 2.669882 3.539651 4.047623 4.439588 1.100181 2.771462 4.421157 5.117578 5.807383 2.162594 4.171847 5.788121 5.156038 6.370427 2.686656 3.403317 4.059453 4.563714 4.832915 0.000000 7.353131 8.806897 2.958389 2.190171 4.326930 3.464407 4.540449 2.963894 1.095938 5.605966 3.956171 5.918107 4.316228 2.176840 6.764974 3.450358 6.899606 4.908645 5.369591 6.274967 6.639348 7.034202 2.238730 0.000000 6.172877 5.723112 2.986464 4.341681 2.189075 4.552626 3.461421 3.236003 5.612553 1.092784 5.931944 3.949543 2.932000 6.775186 2.171095 6.909277 3.445769 3.979066 2.528195 4.538749 3.352620 4.281809 4.318953 5.886137 0.000000 11.040209 11.577102 4.568060 3.467291 4.289205 2.185656 2.949068 5.868573 3.955861 5.404330 1.095488 3.147644 7.153341 3.453374 5.501692 2.182729 4.553368 8.310615 7.533148 9.569972 8.907053 9.841533 6.135588 5.051574 6.404860 0.000000 10.697687 10.669505 4.559864 4.259595 3.474903 2.926340 2.182556 5.916688 5.384088 3.952786 3.133915 1.095543 6.819535 5.488487 3.449620 4.541468 2.182838 8.070654 6.826514 9.108171 8.033944 9.097441 6.596485 6.384787 5.044787 2.618057 0.000000 9.822217 11.267745 4.798352 3.428661 5.788500 3.910451 5.362202 5.276317 2.177935 7.193440 3.448957 6.487657 6.706706 1.095517 8.061617 2.178618 7.763147 7.387835 7.635146 8.765156 8.972708 9.483957 4.710333 2.500679 7.750679 4.351299 6.538636 0.000000 8.457381 7.568127 4.813582 5.784123 3.433568 5.360687 3.907176 5.507376 7.186636 2.175151 6.490516 3.445309 5.410916 8.060524 1.095485 7.762700 2.178113 6.450652 4.832069 6.894783 5.423790 6.439520 6.574346 7.739005 2.490014 6.551210 4.349741 9.132618 0.000000 11.407798 12.450594 5.390882 3.918365 5.779300 3.426134 4.785112 6.370408 3.449364 7.121963 2.179173 5.450763 7.819577 2.178201 7.576590 1.095605 6.858556 8.769734 8.495705 10.136695 9.901384 10.652817 6.194566 4.345830 7.956993 2.512032 5.100310 2.499864 8.666305 0.000000 10.468623 9.873709 5.400939 5.766083 3.932283 4.776490 3.427443 6.529236 7.112905 3.451364 5.447433 2.179454 6.941026 7.573409 2.179046 6.855045 1.095643 8.137516 6.580297 8.865244 7.472224 8.570932 7.465278 7.946242 4.341442 5.106531 2.513765 8.663984 2.502720 7.536546 0.000000 2.873163 4.977806 3.983384 4.967116 5.013856 6.211373 6.230943 2.701852 5.184677 5.291390 7.393008 7.431664 2.187396 6.548826 6.659544 7.527649 7.610939 1.094780 3.440428 2.160635 3.911544 3.428231 2.508416 4.555037 4.694093 8.348447 8.365652 7.000395 7.130592 8.561449 8.651659 0.000000 5.721133 4.944225 3.033419 4.357202 3.013648 4.934238 4.270046 2.788311 5.349121 2.790918 6.268863 5.082847 2.184617 6.598471 3.918020 6.988570 4.926614 3.436259 1.093386 3.909514 2.163729 3.429788 3.738180 5.386652 2.321946 6.912801 6.095605 7.443454 4.316672 8.046874 5.860857 4.352115 0.000000 4.982110 2.888934 5.341179 6.749187 5.292076 7.389891 6.616023 4.723263 7.647689 4.621359 8.748207 7.249473 3.457889 8.967886 5.488958 9.453703 6.749304 3.910589 2.177811 3.426745 1.093969 2.167491 5.514594 7.493150 3.730220 9.373751 8.302199 9.742799 5.409533 10.521588 7.513847 5.005085 2.498471 0.000000 C20H12Cl2 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 0 311.1199999999998 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,19,21,8,18,13,6,7,4,5,3,22,20,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s13;s1s18;s19;s2s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4562189 0.1124784 0.0942245 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68392 LenC2= 11287 LenP2D= 35807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 243 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1687.94660425468 -1687.61398304116 0.332621213524 -1687.74076722427 -0.126784183114 -1688.10061208561 -0.359844861339 -1688.21197044764 -0.111358362024 -1688.22473064426 -0.012760196627 -1688.23292687175 -0.008196227487 -1688.23442564701 -0.001498775257 -1688.23474319141 -0.000317544399 -1688.23479018635 -0.000046994942 -1688.23480375917 -0.000013572821 -1688.23489942806 -0.000095668890 -1688.23489872621 0.000000701848 -1688.23489971879 -0.000000992574 -1688.23489988445 -0.000000165663 -1688.23489990155 -0.000000017104 -1688.23489990231 -0.000000000758 -1688.23489990245 -0.000000000138 -1688.23489990246 -0.000000000014 -1688.23489990245 0.000000000008 -1688.23489990 20 1.681640211029e+03 -7.487410809921e+03 2.358165186993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539400. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.51D+03 2.91D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.40D+02 2.36D+00. 102 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.81D+00 1.63D-01. 102 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.75D-03 5.71D-03. 88 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 7.39D-07 5.53D-05. 17 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.55D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 6.55D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.397 -10.789 275.064 -4.547 -1.136 109.393 862.914 -0.732 584.895 -12.078 -9.153 186.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3353.800S Sat Feb 3 04:58:56 2018 -100.71820 -100.71684 -9.98851 -9.98799 -9.94621 -9.93863 -9.93719 -9.93508 -9.93184 -9.92850 -9.92218 -9.91961 -9.91879 -9.91788 -9.91554 -9.91512 -9.91407 -9.91407 -9.91356 -9.91335 -9.91322 -9.91269 -9.19710 -9.19576 -7.02319 -7.02188 -7.00913 -7.00842 -7.00772 -7.00711 -0.84230 -0.82022 -0.78835 -0.78252 -0.77424 -0.74317 -0.71786 -0.70037 -0.68832 -0.68132 -0.65701 -0.65353 -0.60051 -0.57864 -0.57766 -0.55037 -0.53646 -0.52557 -0.50677 -0.47984 -0.46659 -0.45315 -0.44889 -0.43617 -0.42464 -0.41016 -0.40814 -0.40428 -0.39900 -0.38869 -0.38306 -0.38042 -0.37343 -0.37096 -0.36651 -0.34753 -0.34005 -0.32684 -0.32202 -0.31848 -0.31262 -0.30770 -0.29928 -0.29777 -0.28983 -0.28445 -0.27112 -0.26089 -0.24743 -0.23780 -0.23325 -0.20284 -0.20088 -0.10990 -0.06772 -0.06493 -0.05178 -0.04641 -0.03654 -0.00716 0.00793 0.01864 0.06847 0.08650 0.09016 0.09695 0.10303 0.11073 0.11349 0.12269 0.12576 0.12772 0.12974 0.13712 0.14569 0.15311 0.16646 0.16848 0.18302 0.19083 0.19237 0.19659 0.20617 0.21225 0.21427 0.22412 0.23269 0.24475 0.25252 0.25808 0.26512 0.26660 0.27705 0.27958 0.28314 0.28685 0.29816 0.30486 0.31139 0.31531 0.31675 0.32456 0.32776 0.33400 0.34544 0.34792 0.34926 0.35344 0.35595 0.35952 0.36743 0.37377 0.37596 0.37774 0.38283 0.38465 0.38712 0.38759 0.39200 0.40061 0.40357 0.40773 0.41087 0.42452 0.42531 0.43185 0.43888 0.44439 0.45235 0.46456 0.47204 0.47543 0.48767 0.49968 0.50498 0.51086 0.51660 0.52068 0.53823 0.54545 0.56546 0.58164 0.58789 0.58961 0.59592 0.60047 0.61564 0.62056 0.63706 0.64167 0.64296 0.64755 0.66029 0.66758 0.68462 0.70216 0.70810 0.71434 0.72496 0.74023 0.76534 0.80940 0.82300 0.82662 0.83615 0.86354 0.88499 0.90665 0.91160 0.93047 0.93969 0.94408 0.95462 0.97250 0.98021 0.98244 1.00523 1.01750 1.03014 1.04002 1.05172 1.08099 1.11904 1.13095 1.14522 1.16382 1.17159 1.18259 1.19184 1.20742 1.23322 1.25762 1.26634 1.28078 1.29655 1.35836 1.40675 1.43416 1.45154 1.48900 5.84457 5.84794 5.88108 5.88798 5.90998 5.94546 8.74055 8.89520 22.23108 22.37325 22.44625 22.49176 22.51713 22.54804 22.56889 22.58878 22.59801 22.62115 22.63706 22.67126 22.67277 22.71004 22.71421 22.73301 22.75936 22.77081 22.79119 22.81353 217.63646 217.80828 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 Cl Cl C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.012111 -0.002283 0.361068 0.015901 0.128306 0.165221 0.131535 -0.452074 -0.371878 -0.376458 -0.402932 -0.413531 0.449928 -0.254308 -0.265997 -0.237798 -0.237803 -0.367571 -0.416579 -0.085174 -0.214150 -0.121137 0.233710 0.239399 0.274457 0.246873 0.249096 0.228778 0.229920 0.229731 0.230108 0.267350 0.288628 0.261776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl C C C C C C C C C C C C C C C C C C C C -0.012111 -0.002283 0.361068 0.015901 0.128306 0.165221 0.131535 -0.218364 -0.132480 -0.102001 -0.156059 -0.164436 0.449928 -0.025531 -0.036077 -0.008066 -0.007696 -0.100222 -0.127951 -0.085174 0.047626 -0.121137 0.00000 1.15563008e+00 1.35463151e-01 -2.38645562e-01 4.40396904e+02 -1.07892265e+01 2.75063922e+02 -4.54699384e+00 -1.13637013e+00 1.09392665e+02 -5.4311 -2.2770 0.0015 0.0019 0.0021 4.6641 24.0859 34.8472 44.5007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0699 34.8452 44.4991 96.5728 119.4778 132.3143 150.4486 155.1658 165.0830 188.0186 232.4214 247.3357 278.7921 317.6935 359.0957 401.3456 414.6132 426.6185 427.5842 440.2853 458.2554 477.5526 509.8126 542.3962 565.8872 578.3538 616.4775 627.9841 630.0813 654.8831 691.0278 710.3992 726.0910 739.4538 752.7053 766.3306 781.7755 791.6115 825.8324 855.8205 868.8840 877.8614 887.5851 889.3596 926.0446 949.5611 952.3565 973.7559 984.8487 992.8871 995.6456 1001.0188 1025.1717 1035.0507 1076.7600 1112.5838 1120.4246 1141.6123 1150.4285 1170.1268 1177.4085 1201.5111 1229.7092 1243.6343 1270.5548 1288.1458 1304.6137 1329.6957 1369.4571 1383.4611 1391.8357 1403.2683 1437.9548 1444.8067 1459.1780 1467.2057 1480.1333 1550.3028 1583.1798 1587.9077 1590.1656 1611.8369 1613.1357 1640.2197 3081.9917 3123.2330 3126.9573 3131.3769 3139.1835 3144.5333 3154.5027 3155.7135 3157.9607 3163.4158 3171.6292 3177.9738 7.6400 7.0629 7.8881 4.7400 5.3613 5.5520 5.5253 6.9179 5.5736 16.7805 5.1851 5.3977 4.7176 7.0987 5.4177 3.6900 6.2937 4.7748 3.7272 3.4533 4.2007 5.6191 5.2981 5.4609 3.3553 5.3429 6.9508 6.3995 3.6766 6.9836 4.2333 5.6544 4.7348 2.0056 1.5436 5.4281 1.8747 2.4423 1.3696 1.6428 3.8799 1.4090 1.5522 1.8547 3.5521 1.4305 1.4246 1.3495 1.3400 1.6543 3.4844 4.8587 2.2818 1.9317 3.0515 1.7430 2.2176 1.8083 1.4449 1.1333 1.1294 1.9108 1.9106 1.8498 1.9531 1.6060 1.8605 2.3686 5.0113 4.5798 2.2480 3.3645 2.2790 2.8267 2.7684 2.6949 4.1210 7.4300 6.3264 6.5041 6.6990 6.8581 7.3139 8.4809 1.0868 1.0857 1.0858 1.0889 1.0907 1.0943 1.0922 1.0922 1.0922 1.1002 1.0975 1.0970 0.0026 0.0051 0.0092 0.0260 0.0451 0.0573 0.0737 0.0981 0.0895 0.3495 0.1650 0.1946 0.2160 0.4221 0.4116 0.3502 0.6374 0.5120 0.4015 0.3944 0.5197 0.7550 0.8113 0.9466 0.6331 1.0530 1.5564 1.4869 0.8600 1.7646 1.1910 1.6813 1.4707 0.6461 0.5153 1.8781 0.6751 0.9017 0.5503 0.7089 1.7258 0.6398 0.7205 0.8643 1.7947 0.7599 0.7613 0.7539 0.7658 0.9609 2.0351 2.8685 1.4129 1.2193 2.0845 1.2712 1.6402 1.3886 1.1267 0.9142 0.9225 1.6252 1.7023 1.6856 1.8576 1.5701 1.8657 2.4675 5.5373 5.1645 2.5658 3.9035 2.7764 3.4765 3.4729 3.4180 5.3192 10.5214 9.3425 9.6625 9.9803 10.4977 11.2136 13.4430 6.0820 6.2395 6.2552 6.2906 6.3328 6.3753 6.4035 6.4083 6.4173 6.4868 6.5045 6.5276 0.1983 0.0352 0.0637 0.6142 0.4298 2.5576 0.3063 0.1811 0.1916 0.1900 0.5643 0.9690 0.0704 0.9816 3.4363 1.5131 0.3242 7.3042 3.2284 11.2854 8.5690 13.0838 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