Gaussian 09 GINC-KIMIK2033 CBGUSER 000250636 EM64L-G09RevD.01 10-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 286.2194999999998 0 1 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18718.inp" -scrdir="/scratch/" chk=000250636.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 000250636 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 14 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 1 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 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 0 0 2 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 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 R38 R39 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 3 3 21 5 6 9 7 10 8 11 8 12 13 14 24 15 25 16 26 17 27 18 28 19 20 17 29 18 30 31 32 21 33 22 34 23 23 35 36 1.2208 1.2199 1.4824 1.4894 1.4867 1.3392 1.4337 1.384 1.4361 1.3839 1.4729 1.3839 1.3834 1.4712 1.0957 1.4098 1.0875 1.4103 1.0884 1.4094 1.0873 1.4096 1.0873 1.4016 1.4063 1.3926 1.0893 1.3918 1.0894 1.0896 1.0895 1.4013 1.0958 1.3977 1.092 1.4023 1.3965 1.091 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 19 10 10 17 11 11 18 12 12 15 13 13 16 14 14 21 14 14 22 3 3 19 20 20 23 21 21 22 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 23 23 23 2 21 21 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 20 20 17 29 29 18 30 30 15 31 31 16 32 32 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 124.7469 117.5313 117.7218 105.3614 125.0291 129.6092 109.2491 130.3398 120.411 109.089 130.8487 120.0611 108.0485 120.8001 131.1512 108.2494 120.9747 130.7751 125.581 120.6944 113.7245 118.5165 121.4155 120.0679 118.7111 121.4799 119.8085 118.352 121.2386 120.4094 118.3833 121.233 120.3835 119.9226 120.197 119.8595 120.9732 119.1164 119.9104 121.0299 119.0423 119.9276 120.9472 119.1474 119.9053 120.8387 119.1772 119.9839 118.9261 120.9046 120.1689 120.3848 119.5141 120.1009 119.182 119.1945 121.6235 120.3483 119.9179 119.7337 118.8577 119.9822 121.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 20 20 9 9 19 19 10 10 29 29 11 11 30 30 14 14 33 33 14 14 34 34 3 3 19 19 20 20 35 35 3 3 3 3 4 4 4 4 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 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 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 19 23 19 23 7 10 7 10 8 11 8 11 14 24 14 24 8 12 8 12 15 25 15 25 7 13 7 13 16 26 16 26 6 13 6 13 17 27 17 27 18 28 18 28 19 20 19 20 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 21 33 21 33 22 34 22 34 12 31 12 31 13 32 13 32 3 23 3 23 23 35 23 35 22 36 22 36 21 36 21 36 -178.5208 1.5898 1.4986 -178.3907 0.5149 -179.6124 -179.3175 0.5552 -0.4891 179.089 179.3328 -1.0891 178.9778 -0.9111 -0.8125 179.2987 -0.3518 179.8092 179.7607 -0.0783 -179.8078 0.274 0.0528 -179.8654 0.2887 -179.9946 -179.3426 0.3742 -179.8738 -0.1284 -0.3344 179.411 0.0393 -179.64 179.8557 0.1763 0.0413 179.977 -179.7554 0.1803 -0.147 179.987 179.4978 -0.3681 98.1531 -83.5103 -81.9514 96.3853 0.0065 -179.9463 179.9259 -0.027 0.0842 179.9388 -179.6656 0.1891 0.0184 179.9614 -179.9179 0.0251 -0.1068 -179.953 179.7603 -0.0858 178.4325 -1.7871 0.0902 179.8706 -178.3881 1.7791 -0.0504 -179.8832 -0.0432 -179.9859 179.9092 -0.0334 0.1418 179.9867 -179.7116 0.1333 -179.9788 -0.0923 0.2392 -179.8743 0.0097 179.958 179.8414 -0.2102 179.9386 -0.0349 0.0521 -179.9214 -0.0099 179.9632 -179.9584 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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= 13530 NPrTT= 70647 LenC2= 11610 LenP2D= 37477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.26D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00598 0.01260 0.01511 0.01639 0.01648 0.01733 0.01738 0.01795 0.01907 0.01990 0.02031 0.02034 0.02054 0.02062 0.02070 0.02071 0.02078 0.02084 0.02087 0.02093 0.02104 0.02116 0.02128 0.02133 0.02147 0.02157 0.02189 0.02192 0.02205 0.02242 0.03895 0.09840 0.14956 0.15753 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16005 0.16027 0.16053 0.16057 0.20576 0.21996 0.22000 0.22055 0.22593 0.22639 0.23156 0.23488 0.23941 0.24453 0.24556 0.24831 0.25004 0.25016 0.25036 0.25401 0.30582 0.31068 0.32203 0.34133 0.34161 0.34242 0.34569 0.34698 0.34842 0.34867 0.34876 0.34884 0.34890 0.35010 0.35100 0.35119 0.35130 0.35778 0.36125 0.38177 0.40790 0.41123 0.41400 0.41636 0.42093 0.43201 0.43862 0.45009 0.45182 0.45343 0.45888 0.46022 0.46905 0.47018 0.47430 0.48130 0.49677 0.60732 0.68908 0.95234 RFO step: Lambda=-7.60774009D-08. 1 2 0.00054044 0.00000017 0.00000033 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.43964 2.43966 2.81019 2.82195 2.82446 2.60222 2.70242 2.66358 2.71624 2.66946 2.78797 2.66186 2.66112 2.78700 2.07866 2.67562 2.07104 2.67569 2.06536 2.67574 2.07005 2.67432 2.07016 2.68554 2.69726 2.67967 2.07006 2.67724 2.07008 2.07031 2.07041 2.66033 2.06776 2.66671 2.06766 2.66783 2.66642 2.06878 2.06507 2.16433 2.05831 2.06054 1.84172 2.13551 2.30557 1.90635 2.27857 2.09785 1.89325 2.30483 2.08218 1.88580 2.10874 2.28860 1.89677 2.11396 2.27174 2.28114 2.02071 1.98115 2.07676 2.11883 2.08759 2.08449 2.11629 2.08218 2.07224 2.11319 2.09776 2.07575 2.10877 2.09855 2.07605 2.14418 2.05971 2.10577 2.08974 2.08768 2.10862 2.08588 2.08867 2.10497 2.09153 2.08668 2.10041 2.09293 2.08972 2.08943 2.11476 2.07892 2.11555 2.07827 2.08863 2.07112 2.07353 2.13848 2.10708 2.08820 2.08782 2.05541 2.09103 2.13663 -3.13476 0.01771 0.00703 -3.12368 0.04044 -3.13288 -3.12784 -0.01798 -0.03042 3.02611 3.14156 -0.08509 2.98151 -0.13785 -0.19475 2.96909 -0.03515 3.11558 3.13435 0.00189 -3.11568 0.02548 -0.00876 3.13240 0.01000 3.11492 -3.05920 0.04573 -3.08535 0.03296 -0.03629 3.08202 0.01562 -3.08489 -3.13639 0.04628 0.00472 -3.13773 -3.12534 0.01539 -0.01950 3.13831 3.07663 -0.04874 2.57684 -0.65307 -0.58660 2.46668 0.00912 -3.13458 -3.13206 0.00743 0.00193 3.13891 -3.11685 0.02014 -0.00439 3.13840 3.13805 -0.00234 -0.01556 -3.14050 3.10991 -0.01503 3.09875 -0.05659 0.04118 -3.11415 -3.08541 0.01465 -0.03134 3.06871 -0.00255 3.13785 3.14115 -0.00164 0.02464 -3.13357 -3.11234 0.01264 3.12974 -0.02316 0.00161 3.13190 0.00216 3.13035 -3.09765 0.03054 3.12382 -0.00198 -0.00645 -3.13225 0.01687 -3.14095 -3.11132 0.01404 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00017 -0.00008 0.00002 0.00018 -0.00014 0.00002 0.00001 -0.00003 0.00019 0.00015 -0.00007 -0.00001 -0.00025 -0.00019 0.00019 0.00027 0.00040 0.00048 -0.00002 -0.00007 0.00010 0.00005 0.00005 0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00006 0.00004 -0.00005 -0.00001 -0.00011 -0.00007 0.00007 0.00007 -0.00003 -0.00004 -0.00005 -0.00016 0.00002 -0.00009 -0.00001 0.00000 0.00003 0.00005 0.00006 0.00003 0.00007 0.00003 0.00008 0.00002 0.00009 0.00003 -0.00002 0.00001 0.00009 0.00012 -0.00007 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00005 0.00022 -0.00003 -0.00011 -0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00017 -0.00010 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00003 0.00005 0.00001 0.00009 -0.00011 -0.00004 0.00003 0.00000 0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00011 -0.00006 -0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00005 0.00009 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00024 0.00032 -0.00006 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00003 -0.00006 -0.00004 -0.00003 0.00006 0.00005 0.00007 -0.00012 -0.00004 -0.00008 0.00012 0.00004 -0.00008 0.00004 -0.00011 0.00004 0.00008 -0.00029 -0.00032 -0.00022 -0.00026 0.00083 0.00048 0.00068 0.00034 -0.00081 -0.00054 -0.00064 -0.00038 0.00037 0.00023 0.00018 0.00004 -0.00054 -0.00033 -0.00024 -0.00002 0.00042 0.00021 0.00004 -0.00016 0.00050 0.00033 0.00028 0.00011 -0.00043 -0.00021 -0.00014 0.00008 0.00002 0.00022 -0.00022 -0.00003 0.00000 -0.00012 0.00027 0.00015 -0.00002 0.00005 -0.00023 -0.00017 -0.00013 0.00020 0.00001 0.00035 -0.00003 -0.00011 0.00017 0.00009 0.00009 0.00011 -0.00012 -0.00010 0.00001 0.00000 0.00012 0.00011 -0.00003 -0.00003 -0.00010 -0.00010 0.00010 0.00018 -0.00025 -0.00017 -0.00011 -0.00019 0.00021 0.00013 0.00001 0.00002 0.00008 0.00010 0.00000 -0.00001 -0.00002 -0.00002 0.00010 0.00013 0.00002 0.00006 -0.00006 -0.00002 0.00002 0.00006 0.00006 -0.00002 0.00002 -0.00006 -0.00006 0.00002 -0.00010 -0.00002 2.43960 2.43961 2.81041 2.82191 2.82435 2.60222 2.70240 2.66360 2.71620 2.66950 2.78798 2.66190 2.66114 2.78701 2.07867 2.67557 2.07105 2.67562 2.06537 2.67568 2.07005 2.67429 2.07016 2.68570 2.69715 2.67971 2.07006 2.67729 2.07008 2.07031 2.07041 2.66025 2.06773 2.66674 2.06766 2.66782 2.66642 2.06878 2.06505 2.16425 2.05834 2.06060 1.84174 2.13560 2.30545 1.90631 2.27859 2.09785 1.89327 2.30478 2.08223 1.88581 2.10873 2.28860 1.89673 2.11393 2.27180 2.28125 2.02065 1.98110 2.07677 2.11880 2.08762 2.08446 2.11623 2.08227 2.07224 2.11316 2.09779 2.07574 2.10877 2.09856 2.07581 2.14450 2.05965 2.10577 2.08978 2.08764 2.10861 2.08594 2.08863 2.10497 2.09158 2.08664 2.10044 2.09296 2.08966 2.08939 2.11474 2.07898 2.11560 2.07834 2.08850 2.07108 2.07345 2.13860 2.10712 2.08812 2.08787 2.05530 2.09106 2.13671 -3.13505 0.01739 0.00681 -3.12394 0.04127 -3.13240 -3.12716 -0.01764 -0.03123 3.02557 3.14092 -0.08547 2.98188 -0.13762 -0.19456 2.96912 -0.03569 3.11526 3.13411 0.00187 -3.11527 0.02570 -0.00872 3.13224 0.01050 3.11526 -3.05892 0.04584 -3.08578 0.03275 -0.03643 3.08210 0.01565 -3.08468 -3.13661 0.04625 0.00472 -3.13785 -3.12507 0.01554 -0.01952 3.13836 3.07640 -0.04890 2.57670 -0.65287 -0.58659 2.46703 0.00909 -3.13469 -3.13189 0.00752 0.00202 3.13902 -3.11697 0.02004 -0.00438 3.13840 3.13818 -0.00222 -0.01559 -3.14053 3.10981 -0.01513 3.09885 -0.05641 0.04094 -3.11432 -3.08552 0.01446 -0.03113 3.06884 -0.00254 3.13787 3.14124 -0.00154 0.02464 -3.13358 -3.11236 0.01261 3.12984 -0.02302 0.00163 3.13195 0.00210 3.13034 -3.09764 0.03060 3.12388 -0.00200 -0.00643 -3.13231 0.01681 -3.14093 -3.11142 0.01402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.002284 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 3 3 21 5 6 9 7 10 8 11 8 12 13 14 24 15 25 16 26 17 27 18 28 19 20 17 29 18 30 31 32 21 33 22 34 23 23 35 36 1.291 1.291 1.4871 1.4933 1.4946 1.377 1.4301 1.4095 1.4374 1.4126 1.4753 1.4086 1.4082 1.4748 1.1 1.4159 1.0959 1.4159 1.0929 1.4159 1.0954 1.4152 1.0955 1.4211 1.4273 1.418 1.0954 1.4167 1.0954 1.0956 1.0956 1.4078 1.0942 1.4112 1.0942 1.4118 1.411 1.0947 1.0928 -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 = 0.0001|-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 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 1 1 2 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 19 10 10 17 11 11 18 12 12 15 13 13 16 14 14 21 14 14 22 3 3 19 20 20 23 21 21 22 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 23 23 23 2 21 21 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 20 20 17 29 29 18 30 30 15 31 31 16 32 32 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 124.0073 117.9323 118.0604 105.5229 122.3554 132.0993 109.226 130.5522 120.1979 108.4752 132.0573 119.3001 108.0486 120.8217 131.1271 108.6766 121.1211 130.1614 130.6998 115.7779 113.5118 118.9898 121.4001 119.6101 119.4323 121.2543 119.3001 118.7304 121.0766 120.1929 118.9319 120.8236 120.2379 118.9486 122.8525 118.0128 120.6516 119.733 119.6153 120.815 119.5124 119.672 120.6061 119.8359 119.5579 120.3448 119.9161 119.7322 119.7152 121.1669 119.1132 121.2119 119.0761 119.6695 118.6665 118.8046 122.5259 120.7268 119.6452 119.6236 117.7665 119.807 122.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 20 20 9 9 19 19 10 10 29 29 11 11 30 30 14 14 33 33 14 14 34 34 3 3 19 19 20 20 35 3 3 3 3 4 4 4 4 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 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 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 19 23 19 23 7 10 7 10 8 11 8 11 14 24 14 24 8 12 8 12 15 25 15 25 7 13 7 13 16 26 16 26 6 13 6 13 17 27 17 27 18 28 18 28 19 20 19 20 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 21 33 21 33 22 34 22 34 12 31 12 31 13 32 13 32 3 23 3 23 23 35 23 35 22 36 22 36 21 36 21 -179.6085 1.0148 0.403 -178.9736 2.3173 -179.501 -179.2119 -1.0302 -1.7429 173.3834 179.9982 -4.8756 170.8278 -7.898 -11.1582 170.1161 -2.0137 178.5098 179.5848 0.1083 -178.5156 1.46 -0.5021 179.4735 0.5728 178.4719 -175.2791 2.62 -176.7775 1.8887 -2.0794 176.5868 0.8952 -176.7514 -179.7016 2.6518 0.2704 -179.779 -179.0689 0.8818 -1.1174 179.812 176.2781 -2.7924 147.6418 -37.4181 -33.6095 141.3306 0.5225 -179.5984 -179.4536 0.4255 0.1104 179.8464 -178.5821 1.1539 -0.2517 179.8173 179.7972 -0.1338 -0.8915 -179.9376 178.1846 -0.8614 177.5453 -3.2421 2.3595 -178.4279 -176.7807 0.8394 -1.7959 175.8242 -0.1458 179.7853 179.9749 -0.0939 1.4118 -179.5404 -178.3238 0.724 179.3211 -1.3267 0.0923 179.4445 0.1238 179.356 -177.4824 1.7498 178.9815 -0.1137 -0.3698 -179.465 0.9667 -179.9634 -178.2657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85893 0.98213 0.90749 0.96362 1.03785 1.34787 0.19597 0.33905 0.41814 1.13260 0.85893 0.98268 0.90532 1.31158 1.04606 0.99185 0.39886 0.34309 0.20780 1.15950 0.83051 0.90121 0.56220 0.99726 0.98036 1.00526 0.12490 0.26976 0.13739 1.17438 0.81370 0.76143 0.36521 0.92175 0.91316 0.77305 -0.11654 -0.30620 0.20554 1.17432 0.81369 0.75290 0.45345 0.89684 0.93864 0.78487 0.02097 -0.07531 0.22085 1.17431 0.81364 0.75034 0.47615 0.92773 0.90568 0.79023 -0.08178 -0.00094 0.21528 1.17432 0.81369 0.75470 0.42410 0.93736 0.90650 0.78029 -0.11488 -0.07389 0.20985 1.17432 0.81368 0.75506 0.42686 0.90830 0.93712 0.77753 -0.06947 -0.09205 0.20998 1.17427 0.81391 0.74216 0.59248 0.91326 0.95063 0.78072 0.06619 0.23436 0.25645 1.17432 0.81397 0.75044 0.55271 0.92723 0.94524 0.76734 0.10480 0.12594 0.23221 1.17433 0.81390 0.75240 0.55961 0.95241 0.92660 0.75852 0.17895 -0.00959 0.22804 1.17432 0.81400 0.74982 0.54551 0.93293 0.93806 0.77080 0.05981 0.19670 0.23449 1.17431 0.81399 0.74883 0.55865 0.94194 0.92878 0.77144 0.21163 0.04605 0.23847 1.17433 0.81383 0.75606 0.41301 0.91789 0.77870 0.92021 -0.14352 0.20674 -0.20572 1.17438 0.81409 0.75462 0.51831 0.91343 0.94188 0.76574 0.01224 0.12263 0.23880 1.17437 0.81409 0.75414 0.51586 0.92978 0.92810 0.76479 0.08225 0.07607 0.24312 1.17439 0.81410 0.75621 0.51124 0.94088 0.91668 0.75995 0.16643 -0.03977 0.23996 1.17439 0.81409 0.75598 0.52260 0.91723 0.94366 0.75599 -0.02773 0.14565 0.23438 1.17435 0.81392 0.75112 0.57576 0.90058 0.76656 0.96244 0.11651 0.20221 0.24146 1.17439 0.81394 0.75566 0.55506 0.92834 0.75717 0.92982 0.12493 0.20767 0.14363 1.17437 0.81390 0.76784 0.36139 0.87733 0.85216 0.85711 -0.10080 0.19406 -0.14360 1.17438 0.81409 0.75592 0.51984 0.91250 0.76842 0.94249 -0.04573 0.22329 0.11864 1.17436 0.81402 0.75303 0.58182 0.95833 0.76292 0.90539 0.15577 0.21050 0.07182 0.51484 0.22087 0.52068 0.23163 0.51850 0.22166 0.52000 0.22478 0.51986 0.22398 0.51870 0.24857 0.51859 0.24725 0.51866 0.24787 0.51873 0.24812 0.50524 0.19395 0.51488 0.21911 0.51574 0.24059 0.50675 0.20713 -3.4146 0.0282 3.5188 4.9033 -141.3263 -118.2694 -136.9807 -1.7341 19.2185 1.0808 -9.1342 13.9227 -4.7886 -1.7341 19.2185 1.0808 -219.8508 -16.8842 31.0568 -26.9556 -14.6945 65.4468 5.0466 -3.1160 -7.2049 3.4412 -8668.5107 -1951.5781 -849.3335 -163.5229 512.7547 -130.7941 50.2805 97.0673 86.4038 -1608.5005 -1656.7466 -562.8358 30.4564 -0.1022 -63.1927 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 0 286.2194999999998 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279861 0.000000 1.291003 1.291012 0.000000 7.350397 6.366054 6.243399 0.000000 8.622984 7.407372 7.453126 1.493309 0.000000 7.941714 7.244414 6.955849 1.494642 2.378777 0.000000 9.723170 8.631362 8.600183 2.383583 1.430058 2.366598 0.000000 9.355051 8.542044 8.335896 2.379413 2.351383 1.437373 1.475330 0.000000 6.125491 5.084791 4.983779 1.377037 2.515391 2.624855 3.689705 3.734219 0.000000 9.027690 7.572828 7.801448 2.636958 1.409506 3.768259 2.461604 3.689060 3.148053 0.000000 7.586150 7.234320 6.760118 2.656715 3.773222 1.412619 3.697115 2.459447 3.365369 5.141570 0.000000 11.035829 9.826599 9.880788 3.721523 2.468484 3.749809 1.408596 2.625731 4.947053 2.860757 5.025021 0.000000 10.305001 9.651697 9.364827 3.720639 3.730755 2.478185 2.615236 1.408204 5.029161 5.013778 2.857179 3.310424 0.000000 4.827846 4.192363 3.798761 2.592289 3.933564 3.347812 4.971376 4.696710 1.474815 4.607233 3.511912 6.299149 5.818084 0.000000 10.428159 8.908565 9.192661 3.877448 2.434305 4.751265 2.815038 4.268756 4.549305 1.415875 6.160116 2.461739 5.398998 6.011878 0.000000 8.730247 8.514105 7.993054 3.892887 4.746890 2.442545 4.267966 2.812254 4.755004 6.154806 1.415913 5.402582 2.456764 4.906763 6.984224 0.000000 11.345723 9.940319 10.135958 4.296021 2.821977 4.744398 2.430325 3.859660 5.283732 2.462241 6.112650 1.415938 4.703668 6.729969 1.418018 6.668990 0.000000 10.019134 9.634203 9.207153 4.306740 4.734088 2.835847 3.854907 2.431868 5.437579 6.106124 2.463154 4.704960 1.415188 5.896252 6.668452 1.416732 6.079832 0.000000 3.647150 2.771389 2.490352 3.767911 4.979999 4.609785 6.129493 5.945078 2.494716 5.422194 4.689494 7.409756 7.071429 1.421125 6.832697 6.050542 7.702797 7.109359 0.000000 5.016620 5.012146 4.277084 3.231605 4.643819 3.490001 5.428542 4.864407 2.548768 5.510323 3.256788 6.791757 5.772225 1.427326 6.855582 4.497521 7.403649 5.610254 2.441764 0.000000 2.382591 2.384188 1.487090 4.993052 6.294777 5.625491 7.373864 7.029201 3.786561 6.795132 5.415131 8.695868 8.039233 2.446396 8.209384 6.672019 9.055074 7.877443 1.407787 2.790040 0.000000 4.183475 4.800172 3.777556 4.621672 6.047216 4.779042 6.821001 6.167125 3.838112 6.874322 4.270572 8.191979 6.951622 2.473087 8.236463 5.339532 8.813665 6.588167 2.826719 1.411162 2.416612 0.000000 2.773808 3.653069 2.495510 5.373300 6.778087 5.729314 7.703952 7.157004 4.345111 7.453081 5.271211 9.071767 8.018489 2.871769 8.859742 6.390945 9.578989 7.677617 2.472273 2.452973 1.411754 1.411009 0.000000 6.260323 4.906179 5.042102 2.103243 2.672804 3.541227 4.050340 4.441915 1.099978 2.773539 4.421372 5.120504 5.809763 2.163191 4.174320 5.789211 5.158619 6.371987 2.691160 3.401272 4.062058 4.570851 4.859038 0.000000 8.407766 6.847411 7.166786 2.958201 2.190314 4.327326 3.464682 4.540934 2.963634 1.095950 5.605284 3.956559 5.918588 4.319405 2.176973 6.764843 3.450315 6.899576 4.914256 5.371054 6.281587 6.649715 7.063305 2.239683 0.000000 6.585361 6.413937 5.836344 2.986244 4.341429 2.189085 4.552498 3.461420 3.235765 5.611446 1.092942 5.931626 3.949474 2.929111 6.774228 2.171171 6.908509 3.445478 3.966452 2.532483 4.502247 3.349408 4.276317 4.317856 5.884723 0.000000 11.902567 10.770686 10.777124 4.567978 3.466888 4.289320 2.185646 2.949533 5.867762 3.956152 5.404741 1.095424 3.148848 7.151576 3.453515 5.502945 2.182871 4.554726 8.311457 7.521433 9.556158 8.895800 9.847574 6.138586 5.051900 6.405075 0.000000 11.365264 10.634970 10.398275 4.560172 4.260331 3.474418 2.927423 2.182666 5.916286 5.385441 3.952543 3.135446 1.095483 6.816099 5.490113 3.449648 4.543278 2.182725 8.067466 6.812798 9.083476 8.015857 9.092058 6.599679 6.386006 5.044624 2.620083 0.000000 10.899958 9.260272 9.649440 4.797935 3.428114 5.788642 3.910407 5.362576 5.275705 2.177870 7.192847 3.449204 6.488328 6.708531 1.095428 8.061749 2.178526 7.763484 7.394287 7.631645 8.771327 8.977073 9.509313 4.712399 2.500676 7.749416 4.351382 6.540225 0.000000 8.731049 8.755837 8.130112 4.813955 5.784574 3.433511 5.361310 3.907530 5.507519 7.186600 2.175528 6.491063 3.445505 5.407051 8.060655 1.095439 7.763049 2.177992 6.439811 4.826871 6.856112 5.407184 6.421200 6.575186 7.738647 2.490481 6.552332 4.349535 9.132481 0.000000 12.411347 10.956668 11.192177 5.390301 3.917457 5.779160 3.425800 4.785319 6.369327 3.449259 7.121626 2.179148 5.451585 7.819194 2.178016 7.577126 1.095562 6.859330 8.773768 8.486621 10.133289 9.896549 10.668342 6.197171 4.345780 7.956191 2.511907 5.102103 2.499795 8.666632 0.000000 10.905419 10.611756 10.149044 5.400739 5.766210 3.931359 4.776959 3.427267 6.528443 7.113126 3.450952 5.448161 2.179379 6.936129 7.573928 2.178786 6.855862 1.095614 8.129663 6.567663 8.830974 7.450278 8.554765 7.466932 7.946202 4.341195 5.107933 2.513324 8.664369 2.502408 7.537443 0.000000 3.958386 2.413280 2.676366 4.004474 4.994864 5.030709 6.238439 6.252838 2.725104 5.213861 5.298828 7.422717 7.451894 2.196915 6.579998 6.667682 7.559037 7.624994 1.094212 3.447757 2.162892 3.920318 3.448522 2.536537 4.581917 4.692700 8.377892 8.388892 7.031311 7.133724 8.593678 8.665100 0.000000 6.085788 6.082029 5.370208 3.016073 4.335681 2.996517 4.908579 4.246316 2.773601 5.329014 2.786742 6.241122 5.059527 2.179988 6.575191 3.911099 6.961555 4.909739 3.432240 1.094159 3.883367 2.171899 3.439161 3.721784 5.372341 2.336715 6.884172 6.069815 7.421701 4.318240 8.018943 5.844834 4.356400 0.000000 4.847974 5.773720 4.662927 5.325943 6.731421 5.265889 7.361493 6.582423 4.717753 7.635859 4.595281 8.717429 7.208379 3.459295 8.951420 5.453468 9.428383 6.706849 3.921203 2.172125 3.413781 1.094750 2.171754 5.511796 7.491024 3.717908 9.337916 8.258452 9.730368 5.376868 10.494651 7.468361 5.014760 2.494430 0.000000 2.431656 3.976686 2.694941 6.456170 7.868310 6.745641 8.773317 8.173679 5.437058 8.539610 6.176491 10.147118 8.968762 3.964144 9.946692 7.195570 10.669107 8.528525 3.451569 3.456508 2.172781 2.199651 1.092789 5.923068 8.126512 5.141527 10.904827 10.051239 10.582657 7.097298 11.758205 9.347038 4.330874 4.359219 2.538213 0.000000 0.4712295 0.1341026 0.1093256 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= 246 246 246 246 246 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 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= 70647 LenC2= 11426 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.10D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -973.349994525939 -973.422430857211 -0.072436331272 -962.249282927196 11.173147930014 -973.496451089146 -11.247168161949 -973.672738676110 -0.176287586964 -973.635233780373 0.037504895736 -973.713438601127 -0.078204820753 -973.759330306382 -0.045891705256 -973.760112214256 -0.000781907874 -973.761289939633 -0.001177725376 -973.761358613554 -0.000068673921 -973.761361884088 -0.000003270534 -973.761368302849 -0.000006418761 -973.761364281602 0.000004021246 -973.761370100780 -0.000005819177 -973.761370564833 -0.000000464054 -973.761370719025 -0.000000154192 -973.761370765893 -0.000000046867 -973.761370770872 -0.000000004980 -973.761370771333 -0.000000000460 -973.761370771416 -0.000000000084 -973.761370771427 -0.000000000011 -973.761370771 22 9.702326650526e+02 -5.642936140100e+03 2.010859278142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34341125e+00 1.10978253e-02 1.38442070e+00 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 7 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 1 0.088422867 -0.027794173 0.023075594 -0.033153488 0.024862171 -0.086583615 -0.044812128 0.002208731 0.052125740 -0.026266567 -0.013664879 -0.003682772 0.005245027 -0.014774266 0.000999693 -0.010678809 0.011369943 -0.001614921 0.018338077 -0.000889508 0.002914664 0.004391380 0.018390867 0.000695589 0.014200735 0.018285194 0.001797162 -0.002523900 0.010051728 -0.000420483 0.012893398 -0.008205801 0.001860274 -0.011211723 -0.000953137 -0.001800000 -0.004593642 -0.010239871 -0.000684824 -0.002293638 0.000861525 -0.000317263 0.004030172 0.015382154 0.000478495 0.015053985 -0.001386259 0.002205976 -0.012976147 -0.008591253 -0.001992823 -0.011940351 -0.009522821 -0.001694940 0.002356172 0.002418030 -0.010191051 -0.004640829 0.000414710 0.006990824 -0.005755086 0.000277273 0.006736049 0.003602155 -0.002248056 0.009639553 0.014641236 -0.003686291 -0.001080613 -0.004545657 0.002139784 -0.001267894 0.002904221 0.004966893 0.000427208 0.002405836 -0.000247293 0.000414817 -0.003597172 -0.004019509 -0.000546479 -0.005027847 -0.002025710 -0.000807378 -0.002396687 0.003687070 -0.000447910 0.002623215 -0.003275983 0.000359045 -0.004054748 0.001249869 -0.000673869 -0.000271864 -0.004394175 -0.000041082 0.001170603 -0.000559332 0.001293417 -0.001854414 0.000182938 0.000918324 0.000942374 -0.000663056 0.002329237 -0.000626756 0.000392494 -0.001413746 0.088422867 0.016127784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.782648386249 -973.782739469787 -0.000091083538 -973.782738885106 0.000000584681 -973.782712908827 0.000025976279 -973.782702178974 0.000010729853 -973.782712985514 -0.000010806540 -973.782713412131 -0.000000426617 -973.782713559863 -0.000000147732 -973.782713564806 -0.000000004943 -973.782713565254 -0.000000000447 -973.782713565311 -0.000000000057 -973.782713565301 0.000000000010 -973.782713565 12 9.689906258986e+02 -5.563288908031e+03 1.971746953726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.804300 -18.804285 -14.214792 -9.982079 -9.953099 -9.943920 -9.942566 -9.940859 -9.940491 -9.939828 -9.932092 -9.926130 -9.923472 -9.922139 -9.921310 -9.918805 -9.918594 -9.918432 -9.917098 -9.917067 -9.916483 -9.916389 -9.916044 -1.113510 -0.958161 -0.827348 -0.821583 -0.777783 -0.760738 -0.741201 -0.726236 -0.707170 -0.685130 -0.669277 -0.657875 -0.647937 -0.607888 -0.583549 -0.570600 -0.548326 -0.539527 -0.529093 -0.511472 -0.495368 -0.472350 -0.470852 -0.463761 -0.459274 -0.454831 -0.439105 -0.430614 -0.420412 -0.412789 -0.409951 -0.402599 -0.391841 -0.386389 -0.378425 -0.374509 -0.367719 -0.359433 -0.352180 -0.339372 -0.327374 -0.325377 -0.321566 -0.304352 -0.301630 -0.298418 -0.273540 -0.267509 -0.264649 -0.260499 -0.259498 -0.242137 -0.236890 -0.207783 -0.205903 -0.142320 -0.113995 -0.070258 -0.062246 -0.045380 -0.039898 -0.010465 0.015462 0.049784 0.067613 0.086000 0.087121 0.093796 0.100654 0.106233 0.110139 0.116267 0.120774 0.122561 0.124159 0.128265 0.134549 0.140420 0.144552 0.158315 0.163469 0.169815 0.180279 0.188075 0.189456 0.195742 0.207748 0.210138 0.215670 0.220840 0.223535 0.236656 0.242436 0.252216 0.254311 0.260791 0.265962 0.273571 0.274282 0.279833 0.284412 0.294952 0.300167 0.304718 0.306925 0.312423 0.315255 0.321105 0.328144 0.330548 0.339477 0.346461 0.350456 0.355028 0.356100 0.359866 0.368666 0.372076 0.374123 0.377360 0.379914 0.383085 0.387324 0.387572 0.398948 0.399198 0.401904 0.406806 0.416015 0.420647 0.426149 0.431690 0.441795 0.449735 0.456842 0.461564 0.468238 0.477959 0.483384 0.503373 0.504525 0.511100 0.531416 0.534188 0.539838 0.545430 0.557622 0.571463 0.583345 0.585376 0.588806 0.595210 0.597928 0.608389 0.619907 0.623836 0.638203 0.643711 0.657045 0.664781 0.672135 0.678383 0.689980 0.704342 0.715746 0.737090 0.744181 0.805374 0.808942 0.819198 0.820224 0.834955 0.842698 0.900668 0.908826 0.918864 0.928506 0.934858 0.941160 0.954940 0.962904 0.976210 0.978706 1.002936 1.006116 1.016449 1.035687 1.056201 1.079821 1.111050 1.127738 1.143892 1.160579 1.168153 1.182053 1.197285 1.219561 1.227810 1.258928 1.273475 1.275866 1.297212 1.350158 1.375664 1.406557 1.442573 1.454051 1.484995 1.544398 1.738765 22.232076 22.388016 22.443223 22.492979 22.518589 22.535290 22.566506 22.585215 22.601230 22.616172 22.630665 22.667785 22.671807 22.706311 22.710143 22.729387 22.749623 22.766145 22.787499 22.809878 31.339613 41.444502 41.549377 29.116281 29.117327 22.046829 15.954177 15.954543 15.954134 15.953031 15.954736 15.954697 15.953715 15.953333 15.952554 15.952037 15.951989 15.951728 15.955780 15.954423 15.953954 15.954413 15.955801 15.955902 15.954770 15.956087 2.498655 2.820365 1.522775 1.514168 1.494440 1.673988 1.652647 1.603479 1.616681 1.627581 1.672613 1.678232 1.947483 1.552615 1.507682 1.526153 1.688552 1.570542 1.415130 1.927200 1.318180 1.668490 1.313498 1.696385 1.629284 1.440804 1.629178 1.725099 1.388555 1.321544 1.313768 1.272008 1.308755 1.467656 1.284630 0.987700 1.322798 1.106491 1.455188 1.413764 1.425997 1.001351 1.437761 1.438092 1.449496 1.158856 2.229301 1.289660 1.298894 2.290851 1.288115 2.588045 1.158418 1.259503 1.243977 2.426567 1.406600 1.374929 1.530022 1.699140 1.482837 1.496725 1.581248 2.567014 1.629315 1.502655 1.307378 1.295348 1.699759 1.377336 1.495986 1.296446 1.199887 1.299843 1.709539 1.478943 1.200497 1.792360 1.522807 1.470023 1.320279 2.080210 1.626794 1.550597 1.062985 1.480022 1.732624 1.539404 1.401222 1.190575 1.455632 1.448580 1.488328 1.336587 1.568440 1.293692 1.483938 1.867374 1.345368 1.449780 1.372540 1.291742 1.839292 1.554961 1.912332 1.440741 1.440249 1.470325 1.448204 1.795140 1.968373 1.715439 2.083664 1.660500 1.477201 1.920994 1.740839 1.834036 1.544166 1.588800 1.573723 1.881739 2.242012 1.927886 2.102066 2.066898 2.046262 2.353677 1.681808 1.765490 1.918893 1.974712 1.846153 1.793138 1.816165 1.965231 1.766634 1.859895 2.002548 1.868386 1.800772 1.979254 2.072016 2.254214 2.228773 2.179434 2.050375 2.251136 1.992281 2.440946 2.406840 2.519975 2.846501 2.598688 2.157523 2.211278 2.707972 3.096879 2.309655 2.332049 2.573970 2.382555 2.422152 2.682374 2.515658 2.397955 2.555198 2.414403 2.286903 2.445442 2.397648 2.381402 2.361343 2.953618 2.874140 2.820142 2.903739 2.903688 2.861297 2.884952 2.774320 2.900191 2.846573 2.718713 2.898923 2.949621 2.911310 3.069594 2.869779 2.725985 2.636119 2.632696 2.560855 2.919542 2.771882 2.865369 2.893987 2.860575 2.929978 2.857086 2.773028 2.791135 3.027005 3.679490 2.980843 2.923653 3.004161 2.954813 4.751290 5.359541 57.412828 57.406445 57.406834 57.409896 57.409966 57.410321 57.406443 57.402730 57.404980 57.403094 57.401545 57.400099 57.399704 57.407825 57.396526 57.393767 57.384101 57.400591 57.380647 57.382539 80.066716 105.851800 105.838607 9.689906258986D+02 PT5519.400S 2018-02-10T08:47:35.000+01:00 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 N 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 H -0.183647 -0.178767 0.031664 0.494525 0.018781 0.029370 0.187960 0.158680 -0.524419 -0.394195 -0.335182 -0.416450 -0.434068 0.368480 -0.256119 -0.282565 -0.240067 -0.236225 -0.504904 -0.390625 0.346247 -0.183830 -0.387951 0.264287 0.247687 0.259848 0.255223 0.256159 0.232726 0.234155 0.233471 0.233146 0.300811 0.266004 0.243671 0.286119 0.00000 -9.94392 -9.94257 -9.94086 -9.94049 -9.93983 -9.93209 -9.92613 -9.92347 -9.92214 -9.92131 -9.91881 -9.91859 -9.91843 -9.91710 -9.91707 -9.91648 -9.91639 -9.91604 -1.11351 -0.95816 -0.82735 -0.82158 -0.77778 -0.76074 -0.74120 -0.72624 -0.70717 -0.68513 -0.66928 -0.65788 -0.64794 -0.60789 -0.58355 -0.57060 -0.54833 -0.53953 -0.52909 -0.51147 -0.49537 -0.47235 -0.47085 -0.46376 -0.45927 -0.45483 -0.43910 -0.43061 -0.42041 -0.41279 -0.40995 -0.40260 -0.39184 -0.38639 -0.37843 -0.37451 -0.36772 -0.35943 -0.35218 -0.33937 -0.32737 -0.32538 -0.32157 -0.30435 -0.30163 -0.29842 -0.27354 -0.26751 -0.26465 -0.26050 -0.25950 -0.24214 -0.23689 -0.20778 -0.20590 -0.14232 -0.11400 -0.07026 -0.06225 -0.04538 -0.03990 -0.01046 0.01546 0.04978 0.06761 0.08600 0.08712 0.09380 0.10065 0.10623 0.11014 0.11627 0.12077 0.12256 0.12416 0.12826 0.13455 0.14042 0.14455 0.15832 0.16347 0.16982 0.18028 0.18808 0.18946 0.19574 0.20775 0.21014 0.21567 0.22084 0.22354 0.23666 0.24244 0.25222 0.25431 0.26079 0.26596 0.27357 0.27428 0.27983 0.28441 0.29495 0.30017 0.30472 0.30693 0.31242 0.31526 0.32111 0.32814 0.33055 0.33948 0.34646 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85882 0.99157 0.93088 0.92933 1.14231 1.21354 0.21246 0.39002 0.40219 1.13276 0.85882 0.99174 0.92953 1.33727 0.99232 0.95603 0.43166 0.30967 0.26348 1.15967 0.83046 0.89520 0.64870 0.97598 0.96344 0.96663 0.11605 0.23872 0.18401 1.17440 0.81371 0.75472 0.44299 0.92094 0.89503 0.76786 -0.08379 -0.24307 0.19459 1.17434 0.81372 0.75094 0.46898 0.89650 0.92545 0.78705 0.03547 -0.08230 0.21430 1.17434 0.81371 0.74838 0.48521 0.91939 0.89813 0.78904 -0.11692 -0.06048 0.22420 1.17433 0.81371 0.75227 0.45357 0.93339 0.89930 0.78099 -0.13017 -0.03919 0.19505 1.17435 0.81370 0.75315 0.45951 0.91028 0.92223 0.77481 -0.07400 -0.07363 0.20606 1.17433 0.81388 0.74459 0.62219 0.90570 0.92542 0.78590 0.01869 0.19654 0.25780 1.17436 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0.81551 0.88124 -0.06074 0.20815 0.16789 1.17438 0.81403 0.75458 0.58600 0.96943 0.79664 0.84611 0.14967 0.17104 0.11577 0.51523 0.24833 0.51702 0.24218 0.51740 0.21177 0.51624 0.23617 0.51612 0.23387 0.51556 0.25429 0.51566 0.25388 0.51562 0.25368 0.51561 0.25339 0.50629 0.19907 0.51427 0.19703 0.51382 0.24294 0.50636 0.20366 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 N 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 H -0.203884 -0.203281 0.021157 0.362618 0.015552 0.125005 0.166752 0.133542 -0.445030 -0.370516 -0.373406 -0.402467 -0.413076 0.449952 -0.253839 -0.265938 -0.236624 -0.236585 -0.523080 -0.416868 0.364702 -0.201624 -0.377634 0.236445 0.240805 0.270838 0.247584 0.250007 0.230156 0.230456 0.230703 0.231006 0.294638 0.288705 0.243242 0.289985 0.00000 -1.67245658e+00 -8.75511364e-01 1.05438513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2510 -2.2253 2.6800 5.4959 -146.5288 -123.1679 -137.0496 -14.1398 15.1322 -1.4234 -10.9467 12.4142 -1.4675 -14.1398 15.1322 -1.4234 -301.2141 -67.2111 -4.8640 -62.9530 -104.1786 61.9100 9.8999 -23.0547 5.1727 28.2331 -9837.5338 -2523.0361 -643.1967 -1161.3263 437.6418 -689.5223 292.9200 35.6263 359.8153 -2002.8335 -1718.2521 -631.0750 187.3040 74.5557 -284.8405 0 -973.7827136 4.485E-9 2.57E-5 -8.1385927,9.2296489,-1.0910562,-10.5125866,11.2504053,-1.0582468 C01 [X(C20H13N1O2)] -1.6724566 -0.8755114 1.0543851 @ -0.000002691 0.000010549 -0.000009145 0.000015721 -0.000002508 0.000004609 0.000028890 0.000016647 -0.000026220 -0.000033433 0.000005714 0.000034611 0.000010686 -0.000029835 -0.000039284 -0.000023106 0.000029957 -0.000033769 0.000024481 0.000005804 0.000018732 0.000006738 0.000015317 0.000009897 0.000019590 -0.000014868 -0.000009078 -0.000025479 0.000010645 -0.000021874 0.000011098 -0.000050858 -0.000015473 -0.000023909 0.000029533 0.000000658 0.000007666 -0.000022554 0.000009121 -0.000066302 -0.000040474 0.000116877 0.000035687 0.000013319 -0.000000840 0.000034849 0.000030386 0.000004513 -0.000009911 -0.000041883 0.000006702 -0.000033143 0.000013182 -0.000005801 0.000072709 0.000020140 -0.000064933 0.000001527 0.000024137 -0.000050616 -0.000095788 -0.000023014 0.000037887 0.000014523 0.000009056 -0.000005356 0.000032129 -0.000006854 0.000015365 -0.000004055 0.000005587 0.000005783 0.000002593 -0.000003286 0.000005970 -0.000002878 0.000005765 -0.000000237 0.000003701 -0.000004170 -0.000002474 0.000000939 0.000001849 -0.000001487 -0.000006563 -0.000002728 0.000003208 -0.000004925 -0.000003900 0.000002889 0.000001374 0.000005196 -0.000001788 0.000007377 -0.000001613 0.000001728 -0.000003713 -0.000004281 0.000006282 0.000015775 0.000000436 0.000008032 -0.000007266 -0.000002811 0.000000676 -0.000004890 0.000002417 -0.000005166 286.2194999999998 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250636 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19510.inp" -scrdir="/scratch/" chk=000250636-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 000250636 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 14 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 1 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 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 0 0 2 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 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| 0.000140 0.000041 0.015460 0.004623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.228607e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.7686526702 256 604 256 78 78 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 0 286.2194999999998 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279861 0.000000 1.291004 1.291012 0.000000 7.350397 6.366055 6.243399 0.000000 8.622984 7.407372 7.453126 1.493309 0.000000 7.941714 7.244414 6.955849 1.494642 2.378777 0.000000 9.723170 8.631361 8.600183 2.383582 1.430058 2.366598 0.000000 9.355051 8.542044 8.335895 2.379412 2.351382 1.437373 1.475330 0.000000 6.125492 5.084791 4.983779 1.377038 2.515390 2.624855 3.689705 3.734219 0.000000 9.027689 7.572828 7.801447 2.636958 1.409506 3.768259 2.461604 3.689060 3.148052 0.000000 7.586150 7.234320 6.760117 2.656715 3.773222 1.412618 3.697115 2.459447 3.365369 5.141570 0.000000 11.035829 9.826599 9.880788 3.721523 2.468484 3.749809 1.408596 2.625731 4.947052 2.860757 5.025022 0.000000 10.305001 9.651697 9.364827 3.720639 3.730755 2.478185 2.615237 1.408205 5.029162 5.013778 2.857179 3.310425 0.000000 4.827846 4.192363 3.798761 2.592289 3.933564 3.347813 4.971376 4.696710 1.474815 4.607233 3.511912 6.299149 5.818084 0.000000 10.428159 8.908565 9.192661 3.877447 2.434305 4.751265 2.815038 4.268755 4.549305 1.415875 6.160116 2.461738 5.398999 6.011878 0.000000 8.730247 8.514105 7.993055 3.892887 4.746889 2.442544 4.267965 2.812253 4.755005 6.154806 1.415913 5.402582 2.456764 4.906764 6.984224 0.000000 11.345722 9.940319 10.135958 4.296021 2.821978 4.744398 2.430324 3.859660 5.283732 2.462241 6.112649 1.415937 4.703668 6.729969 1.418018 6.668990 0.000000 10.019134 9.634203 9.207153 4.306740 4.734088 2.835847 3.854907 2.431867 5.437579 6.106124 2.463154 4.704960 1.415187 5.896252 6.668451 1.416732 6.079832 0.000000 3.647150 2.771389 2.490352 3.767911 4.979999 4.609785 6.129493 5.945078 2.494716 5.422193 4.689494 7.409756 7.071429 1.421124 6.832696 6.050542 7.702797 7.109358 0.000000 5.016620 5.012146 4.277083 3.231605 4.643819 3.490001 5.428542 4.864406 2.548768 5.510323 3.256788 6.791757 5.772224 1.427326 6.855581 4.497521 7.403648 5.610254 2.441764 0.000000 2.382591 2.384188 1.487090 4.993053 6.294777 5.625491 7.373864 7.029201 3.786561 6.795131 5.415131 8.695868 8.039233 2.446396 8.209384 6.672019 9.055074 7.877443 1.407787 2.790040 0.000000 4.183475 4.800172 3.777556 4.621672 6.047216 4.779042 6.821001 6.167125 3.838112 6.874322 4.270571 8.191979 6.951622 2.473087 8.236463 5.339532 8.813665 6.588167 2.826719 1.411163 2.416613 0.000000 2.773808 3.653069 2.495510 5.373300 6.778086 5.729314 7.703951 7.157003 4.345111 7.453081 5.271210 9.071767 8.018489 2.871768 8.859742 6.390946 9.578989 7.677617 2.472273 2.452973 1.411754 1.411009 0.000000 6.260323 4.906179 5.042102 2.103243 2.672804 3.541227 4.050340 4.441915 1.099977 2.773539 4.421372 5.120504 5.809763 2.163191 4.174320 5.789212 5.158619 6.371987 2.691160 3.401271 4.062058 4.570851 4.859038 0.000000 8.407767 6.847412 7.166786 2.958201 2.190315 4.327327 3.464682 4.540933 2.963634 1.095949 5.605284 3.956558 5.918588 4.319405 2.176972 6.764843 3.450315 6.899576 4.914256 5.371053 6.281587 6.649715 7.063305 2.239683 0.000000 6.585361 6.413937 5.836344 2.986244 4.341429 2.189084 4.552497 3.461420 3.235766 5.611446 1.092941 5.931626 3.949473 2.929112 6.774228 2.171171 6.908509 3.445478 3.966453 2.532483 4.502247 3.349408 4.276317 4.317856 5.884723 0.000000 11.902567 10.770686 10.777124 4.567978 3.466888 4.289320 2.185646 2.949533 5.867762 3.956152 5.404741 1.095424 3.148849 7.151576 3.453515 5.502944 2.182870 4.554726 8.311456 7.521433 9.556158 8.895800 9.847573 6.138586 5.051900 6.405075 0.000000 11.365264 10.634969 10.398275 4.560172 4.260330 3.474417 2.927423 2.182666 5.916286 5.385441 3.952543 3.135446 1.095482 6.816098 5.490113 3.449647 4.543278 2.182725 8.067465 6.812797 9.083475 8.015857 9.092058 6.599678 6.386006 5.044623 2.620083 0.000000 10.899958 9.260272 9.649439 4.797935 3.428114 5.788643 3.910407 5.362576 5.275705 2.177870 7.192847 3.449204 6.488329 6.708530 1.095429 8.061749 2.178527 7.763484 7.394286 7.631644 8.771327 8.977073 9.509312 4.712399 2.500676 7.749416 4.351382 6.540226 0.000000 8.731049 8.755837 8.130112 4.813955 5.784574 3.433511 5.361310 3.907530 5.507520 7.186600 2.175528 6.491063 3.445504 5.407052 8.060655 1.095439 7.763049 2.177992 6.439811 4.826872 6.856112 5.407185 6.421200 6.575187 7.738647 2.490481 6.552332 4.349534 9.132482 0.000000 12.411347 10.956668 11.192177 5.390301 3.917457 5.779160 3.425800 4.785319 6.369327 3.449259 7.121625 2.179148 5.451586 7.819194 2.178016 7.577125 1.095562 6.859329 8.773768 8.486620 10.133289 9.896549 10.668342 6.197171 4.345779 7.956190 2.511907 5.102103 2.499796 8.666632 0.000000 10.905419 10.611756 10.149044 5.400739 5.766210 3.931359 4.776959 3.427267 6.528443 7.113126 3.450952 5.448162 2.179379 6.936129 7.573928 2.178786 6.855862 1.095614 8.129662 6.567663 8.830974 7.450278 8.554764 7.466932 7.946202 4.341194 5.107933 2.513324 8.664370 2.502407 7.537444 0.000000 3.958386 2.413280 2.676365 4.004474 4.994864 5.030710 6.238439 6.252837 2.725104 5.213860 5.298828 7.422717 7.451895 2.196915 6.579998 6.667683 7.559037 7.624994 1.094211 3.447756 2.162891 3.920318 3.448521 2.536538 4.581917 4.692700 8.377892 8.388892 7.031311 7.133724 8.593678 8.665100 0.000000 6.085788 6.082028 5.370208 3.016073 4.335680 2.996517 4.908578 4.246316 2.773601 5.329013 2.786742 6.241122 5.059527 2.179988 6.575191 3.911099 6.961554 4.909739 3.432240 1.094159 3.883367 2.171900 3.439161 3.721783 5.372340 2.336715 6.884171 6.069814 7.421700 4.318240 8.018943 5.844834 4.356400 0.000000 4.847974 5.773719 4.662927 5.325944 6.731421 5.265889 7.361493 6.582423 4.717753 7.635859 4.595281 8.717430 7.208378 3.459295 8.951420 5.453469 9.428383 6.706849 3.921203 2.172126 3.413782 1.094750 2.171753 5.511796 7.491024 3.717908 9.337916 8.258451 9.730368 5.376868 10.494651 7.468361 5.014759 2.494430 0.000000 2.431656 3.976686 2.694941 6.456171 7.868311 6.745641 8.773318 8.173679 5.437058 8.539611 6.176491 10.147118 8.968763 3.964145 9.946692 7.195571 10.669107 8.528525 3.451570 3.456509 2.172782 2.199651 1.092789 5.923068 8.126512 5.141528 10.904828 10.051239 10.582658 7.097298 11.758206 9.347038 4.330874 4.359220 2.538213 0.000000 C20H13NO2 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 0 286.2194999999998 AuxInfo=1/0/N:17,18,15,16,22,20,23,12,13,10,11,19,9,14,21,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13s16;s14;s14;s3s19;s20;s21s22;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4712295 0.1341027 0.1093256 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= 70647 LenC2= 11426 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.10D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -973.369923789945 -973.447473865497 -0.077550075552 -962.284441043122 11.163032822375 -973.368158747524 -11.083717704401 -972.278461449537 1.089697297987 -973.754111206298 -1.475649756761 -973.769959770922 -0.015848564624 -973.768171764883 0.001788006040 -973.775076063602 -0.006904298719 -973.782645925074 -0.007569861472 -973.782723708760 -0.000077783686 -973.782734868919 -0.000011160159 -973.782777108462 -0.000042239543 -973.782772217296 0.000004891166 -973.782778722610 -0.000006505314 -973.782778934742 -0.000000212132 -973.782778932123 0.000000002618 -973.782778992077 -0.000000059954 -973.782779008139 -0.000000016062 -973.782779008590 -0.000000000451 -973.782779008645 -0.000000000055 -973.782779008635 0.000000000010 -973.782779009 22 9.689902201643e+02 -5.563288167621e+03 1.971746515778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587860. 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= 32896 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= 1.39D-14 1.00D-09 XBig12= 1.48D+03 2.80D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.88D+02 6.32D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.71D+00 8.11D-02. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.40D-03 2.86D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.09D-07 4.92D-05. 21 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.35D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 7.82D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.280 -14.373 281.122 -4.044 6.835 111.602 849.152 -32.588 635.806 -20.932 44.500 206.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3524.500S 2018-02-10T09:02:25.000+01:00 -18.80430 -18.80429 -14.21479 -9.98208 -9.95310 -9.94393 -9.94257 -9.94087 -9.94050 -9.93983 -9.93209 -9.92614 -9.92348 -9.92215 -9.92132 -9.91881 -9.91860 -9.91844 -9.91710 -9.91707 -9.91649 -9.91640 -9.91605 -1.11351 -0.95816 -0.82735 -0.82159 -0.77779 -0.76074 -0.74120 -0.72624 -0.70717 -0.68513 -0.66928 -0.65788 -0.64794 -0.60789 -0.58355 -0.57060 -0.54833 -0.53953 -0.52910 -0.51147 -0.49537 -0.47235 -0.47086 -0.46376 -0.45928 -0.45484 -0.43911 -0.43061 -0.42041 -0.41279 -0.40995 -0.40260 -0.39184 -0.38639 -0.37843 -0.37451 -0.36772 -0.35944 -0.35218 -0.33937 -0.32738 -0.32538 -0.32157 -0.30436 -0.30163 -0.29842 -0.27354 -0.26751 -0.26465 -0.26050 -0.25950 -0.24214 -0.23689 -0.20779 -0.20591 -0.14232 -0.11399 -0.07026 -0.06225 -0.04538 -0.03990 -0.01047 0.01546 0.04978 0.06761 0.08598 0.08712 0.09379 0.10065 0.10622 0.11013 0.11626 0.12077 0.12256 0.12416 0.12826 0.13454 0.14041 0.14455 0.15831 0.16347 0.16980 0.18027 0.18807 0.18949 0.19574 0.20775 0.21013 0.21566 0.22084 0.22352 0.23665 0.24243 0.25218 0.25432 0.26079 0.26594 0.27356 0.27426 0.27980 0.28438 0.29494 0.30016 0.30473 0.30692 0.31241 0.31526 0.32107 0.32815 0.33054 0.33946 0.34645 0.35045 0.35502 0.35609 0.35985 0.36868 0.37206 0.37411 0.37738 0.37988 0.38306 0.38732 0.38758 0.39895 0.39916 0.40190 0.40680 0.41601 0.42063 0.42611 0.43169 0.44178 0.44972 0.45685 0.46157 0.46823 0.47796 0.48337 0.50336 0.50452 0.51109 0.53139 0.53419 0.53982 0.54542 0.55759 0.57146 0.58332 0.58539 0.58880 0.59520 0.59792 0.60836 0.61991 0.62381 0.63820 0.64371 0.65706 0.66476 0.67213 0.67838 0.68998 0.70434 0.71573 0.73709 0.74417 0.80537 0.80893 0.81922 0.82020 0.83497 0.84271 0.90066 0.90883 0.91887 0.92850 0.93485 0.94116 0.95491 0.96291 0.97617 0.97869 1.00292 1.00612 1.01646 1.03567 1.05618 1.07983 1.11104 1.12773 1.14388 1.16058 1.16814 1.18205 1.19727 1.21955 1.22779 1.25893 1.27347 1.27588 1.29721 1.35017 1.37569 1.40657 1.44258 1.45404 1.48500 1.54440 1.73877 22.23207 22.38801 22.44322 22.49297 22.51859 22.53528 22.56650 22.58521 22.60122 22.61617 22.63066 22.66778 22.67180 22.70630 22.71014 22.72938 22.74962 22.76614 22.78749 22.80987 31.33961 41.44450 41.54938 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 N 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 H -0.203878 -0.203285 0.021166 0.363036 0.015514 0.124621 0.166490 0.133354 -0.445024 -0.370395 -0.373270 -0.402368 -0.413035 0.449839 -0.253861 -0.265899 -0.236600 -0.236645 -0.523020 -0.416840 0.364583 -0.201603 -0.377525 0.236430 0.240806 0.270850 0.247569 0.250006 0.230179 0.230457 0.230704 0.231042 0.294616 0.288771 0.243240 0.289974 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 23 O O N C C C C C C C C C C C C C C C C C C C C -0.203878 -0.203285 0.021166 0.363036 0.015514 0.124621 0.166490 0.133354 -0.208594 -0.129589 -0.102420 -0.154799 -0.163028 0.449839 -0.023682 -0.035441 -0.005895 -0.005604 -0.228405 -0.128069 0.364583 0.041637 -0.087551 0.00000 1.83862401e+00 8.07779612e-01 8.01935346e-01 4.13280010e+02 -1.43727789e+01 2.81122022e+02 -4.04358841e+00 6.83487564e+00 1.11602080e+02 -0.0005 -0.0002 0.0002 2.3546 3.8655 7.1015 24.1060 38.3579 49.0285 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 24.0166 38.3556 49.0280 78.6901 96.6169 127.6423 140.4001 151.9646 167.9724 206.1571 226.0619 260.1585 284.5162 329.9958 390.2525 399.2391 419.4492 426.2450 429.7994 453.2047 503.8881 509.7792 524.8688 547.8304 566.4002 589.2431 616.8316 630.8236 646.7316 672.6074 691.6389 700.7362 725.2382 740.1134 753.1940 757.6381 776.2059 782.9238 792.5784 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