Gaussian 09 GINC-KIMIK2131 CBGUSER 000088634 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10770.inp" -scrdir="/scratch/" chk=000088634.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088634 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 13 16 5 13 24 5 6 8 7 9 10 12 23 14 25 12 26 15 29 13 16 27 28 30 15 31 32 17 18 19 20 33 21 34 22 35 22 36 37 1.2283 1.229 1.4001 1.3981 1.015 1.4045 1.4152 1.4045 1.3952 1.4044 1.4045 1.3918 1.0854 1.395 1.0858 1.3952 1.088 1.3951 1.0881 1.5189 1.5167 1.0958 1.0959 1.0862 1.3917 1.0862 1.0861 1.4919 1.3765 1.3764 1.3949 1.0837 1.3948 1.0855 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 5 5 6 3 3 4 4 4 9 5 5 12 4 4 14 6 6 12 6 6 15 13 13 13 16 16 27 7 7 9 1 1 3 8 8 15 10 10 14 2 2 11 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 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 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 13 24 24 6 8 8 4 7 7 9 10 10 12 23 23 14 25 25 12 26 26 15 29 29 16 27 28 27 28 28 9 30 30 3 11 11 15 31 31 14 32 32 11 17 17 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 127.965 116.2354 114.9815 119.2657 121.462 119.2723 121.7931 117.5179 120.689 119.2852 119.2752 121.4396 120.038 122.4685 117.4523 120.6809 122.7911 116.5242 120.6771 120.5395 118.7832 120.6792 120.5384 118.7824 113.437 108.6886 106.7968 109.4053 109.4112 108.9967 120.045 120.0438 119.9088 127.131 120.2189 112.6303 120.0505 119.9909 119.9583 120.0418 119.9493 120.0089 121.7221 119.4098 118.8675 118.6482 118.6328 122.719 118.6409 123.8563 117.5027 118.6392 122.5318 118.829 119.9977 120.038 119.9643 119.9992 120.0213 119.9795 120.0039 120.0007 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 5 5 24 24 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 5 5 23 23 4 4 25 25 6 6 26 26 6 6 29 29 16 16 27 27 28 28 13 13 27 27 28 28 8 8 31 31 2 2 11 11 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 7 4 7 1 11 1 11 3 7 3 7 9 10 9 10 14 25 14 25 12 23 12 23 12 26 12 26 15 29 15 29 9 30 9 30 15 31 15 31 7 30 7 30 14 32 14 32 1 3 1 3 1 3 2 17 2 17 2 17 10 32 10 32 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 -149.5328 30.506 19.5069 -160.4543 1.6371 -179.996 -167.5184 10.8485 -179.9699 -0.0099 0.0331 179.993 -0.0144 -179.9971 179.9827 0.0 -179.9885 0.7401 0.0144 -179.257 179.997 2.3883 0.0353 -177.5734 0.0138 179.892 179.996 -0.1257 -0.0128 179.9821 -179.9951 -0.0001 -0.036 -179.4733 177.6906 -1.7467 -0.0162 -179.8383 179.2992 -0.5229 0.0114 179.4495 -179.8689 -0.4308 0.0112 179.9642 -179.9838 -0.0308 88.6636 -89.8298 -149.4041 32.1026 -31.9491 149.5576 1.5969 -178.6946 -119.9354 59.7732 120.721 -59.5705 0.0033 -179.9496 179.8255 -0.1274 179.7201 -0.2657 0.0047 -179.9811 -179.9844 -0.0087 0.0008 179.9765 179.9942 -0.0167 0.0089 179.998 -0.0071 179.9894 -179.9844 0.0121 -0.0124 179.995 179.9981 0.0055 0.0036 -179.9957 -179.9929 0.0078 0.0063 -179.9944 179.9989 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10967 LenP2D= 34896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.09D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00405 0.00598 0.00651 0.01572 0.01716 0.01923 0.01972 0.01997 0.02014 0.02038 0.02089 0.02091 0.02095 0.02101 0.02152 0.02156 0.02157 0.02158 0.02161 0.02169 0.02170 0.02175 0.02198 0.02210 0.02262 0.02305 0.02311 0.02344 0.02792 0.03235 0.04339 0.04872 0.05839 0.10431 0.14350 0.14666 0.15843 0.15976 0.15994 0.15999 0.16000 0.16001 0.16004 0.16007 0.16022 0.16037 0.16242 0.16410 0.21804 0.21965 0.21997 0.22054 0.22398 0.22660 0.23138 0.23546 0.23719 0.23833 0.24567 0.24828 0.24982 0.26248 0.27829 0.28414 0.31692 0.33965 0.34273 0.35023 0.35054 0.35197 0.35248 0.35258 0.35260 0.35265 0.35268 0.35320 0.35333 0.35365 0.35536 0.36703 0.38230 0.41119 0.41804 0.41891 0.42583 0.43550 0.43969 0.44320 0.44892 0.45389 0.45664 0.45782 0.45886 0.46268 0.46460 0.46672 0.46963 0.47677 0.49412 0.51996 0.59344 0.78087 0.86951 0.88812 RFO step: Lambda=-1.13981973D-07. 1 2 0.00149218 0.00000081 0.00000050 0.00000025 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 2.39999 2.40987 2.68561 2.60928 1.95635 2.74603 2.74089 2.71527 2.65646 2.70902 2.71082 2.69372 2.06178 2.64181 2.06989 2.63512 2.07124 2.63652 2.07242 2.92480 2.89161 2.09310 2.09429 2.07010 2.70027 2.07024 2.07007 2.82737 2.68894 2.68914 2.66466 2.06874 2.65992 2.06874 2.67365 2.06940 2.67658 2.06939 2.07039 2.24218 2.06635 1.97465 2.06405 2.15665 2.06248 2.05113 2.13231 2.09974 2.09339 2.08166 2.10814 2.09926 2.07733 2.10659 2.11408 2.11485 2.05426 2.09663 2.07669 2.10986 2.11547 2.06591 2.10180 2.12970 1.84546 1.84659 1.89832 1.89468 1.82662 2.11330 2.07111 2.09878 2.19755 2.05307 2.03257 2.10431 2.08910 2.08977 2.08836 2.10264 2.09218 2.12954 2.08969 2.06395 2.13984 2.06283 2.08052 2.09835 2.10642 2.07841 2.10239 2.06312 2.11767 2.09661 2.09244 2.09413 2.09394 2.09447 2.09477 2.09456 2.09341 2.09522 -3.13890 0.00247 0.00512 -3.13669 0.00035 3.14044 3.13962 -0.00348 3.14043 -0.00095 -0.00070 3.14111 0.00088 -3.14081 -3.14115 0.00034 3.14092 -0.00062 -0.00021 3.14144 -3.14094 0.00020 0.00043 3.14157 -0.00029 3.14108 3.14140 -0.00042 -0.00015 -3.14151 3.14134 -0.00001 0.00019 -3.14148 -3.14094 0.00058 -0.00013 3.14150 3.14142 -0.00014 -0.00025 3.14141 3.14157 0.00005 -0.00018 -3.14152 3.14117 -0.00017 -3.12261 0.02036 -0.94476 2.19821 0.98677 -2.15344 -0.02402 3.11864 -2.17761 0.96505 2.12766 -1.01286 0.00033 -3.14152 -3.14131 0.00003 -3.13054 0.01138 0.01000 -3.13126 -3.14103 0.00108 0.00023 -3.14084 3.14029 -0.00055 -0.00099 3.14136 0.00065 -3.14111 -3.14145 -0.00003 0.00086 -3.14056 -3.14151 0.00026 -0.00078 3.14088 3.14098 -0.00054 0.00003 3.14155 3.14145 -0.00021 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00003 0.00004 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00007 0.00009 0.00004 0.00001 0.00003 0.00001 2.39992 2.40987 2.68565 2.60924 1.95634 2.74600 2.74087 2.71527 2.65646 2.70902 2.71083 2.69373 2.06177 2.64180 2.06988 2.63511 2.07124 2.63652 2.07241 2.92503 2.89166 2.09306 2.09422 2.07010 2.70027 2.07024 2.07007 2.82735 2.68896 2.68913 2.66464 2.06872 2.65992 2.06873 2.67366 2.06939 2.67657 2.06939 2.07039 2.24222 2.06635 1.97461 2.06404 2.15667 2.06248 2.05113 2.13230 2.09976 2.09339 2.08168 2.10812 2.09926 2.07736 2.10657 2.11407 2.11487 2.05424 2.09663 2.07668 2.10987 2.11546 2.06592 2.10180 2.12934 1.84523 1.84663 1.89854 1.89475 1.82699 2.11329 2.07111 2.09879 2.19769 2.05307 2.03243 2.10432 2.08912 2.08975 2.08836 2.10266 2.09216 2.12933 2.08967 2.06418 2.13981 2.06284 2.08053 2.09836 2.10634 2.07849 2.10236 2.06315 2.11767 2.09659 2.09248 2.09412 2.09395 2.09449 2.09474 2.09458 2.09341 2.09520 -3.13994 0.00131 0.00448 -3.13746 0.00025 3.14047 3.13914 -0.00383 3.14025 -0.00101 -0.00094 3.14099 0.00091 -3.14083 -3.14107 0.00038 3.14097 -0.00063 -0.00022 3.14137 -3.14077 0.00040 0.00047 -3.14154 -0.00027 3.14109 3.14148 -0.00036 -0.00020 -3.14151 3.14125 -0.00007 0.00020 -3.14152 -3.14096 0.00050 -0.00013 3.14145 3.14147 -0.00014 -0.00030 3.14142 3.14153 0.00007 -0.00016 -3.14147 3.14116 -0.00015 -3.12200 0.02085 -0.94434 2.19851 0.98754 -2.15279 -0.02373 3.11909 -2.17691 0.96591 2.12778 -1.01260 0.00032 -3.14155 -3.14126 0.00005 -3.13173 0.01011 0.00867 -3.13268 -3.14108 0.00098 0.00026 -3.14087 3.14041 -0.00041 -0.00094 3.14142 0.00058 -3.14121 -3.14147 -0.00008 0.00078 -3.14064 3.14158 0.00016 -0.00075 3.14094 3.14104 -0.00045 0.00007 3.14156 3.14149 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000021 0.007320 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.235027e-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 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 13 16 5 13 24 5 6 8 7 9 10 12 23 14 25 12 26 15 29 13 16 27 28 30 15 31 32 17 18 19 20 33 21 34 22 35 22 36 37 1.27 1.2752 1.4212 1.3808 1.0353 1.4531 1.4504 1.4369 1.4057 1.4335 1.4345 1.4255 1.091 1.398 1.0953 1.3944 1.0961 1.3952 1.0967 1.5477 1.5302 1.1076 1.1083 1.0955 1.4289 1.0955 1.0954 1.4962 1.4229 1.423 1.4101 1.0947 1.4076 1.0947 1.4148 1.0951 1.4164 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 5 5 6 3 3 4 4 4 9 5 5 12 4 4 14 6 6 12 6 6 15 13 13 13 16 16 27 7 7 9 1 1 3 8 8 15 10 10 14 2 2 11 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 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 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 13 24 24 6 8 8 4 7 7 9 10 10 12 23 23 14 25 25 12 26 26 15 29 29 16 27 28 27 28 28 9 30 30 3 11 11 15 31 31 14 32 32 11 17 17 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 128.4677 118.3934 113.1388 118.2613 123.5671 118.1716 117.521 122.1725 120.3065 119.9422 119.2704 120.7874 120.279 119.0221 120.6989 121.1279 121.1718 117.7004 120.128 118.9858 120.8862 121.2077 118.368 120.4243 122.023 105.737 105.8021 108.7659 108.5574 104.6574 121.0831 118.6658 120.2511 125.9104 117.6321 116.4575 120.5682 119.6969 119.7349 119.6543 120.4726 119.8731 122.0139 119.7304 118.2557 122.6037 118.1915 119.2048 120.2268 120.6888 119.0844 120.4582 118.208 121.3338 120.127 119.8882 119.9849 119.9739 120.0044 120.0217 120.0094 119.9435 120.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 13 13 24 24 5 5 24 24 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 5 5 23 23 4 4 25 25 6 6 26 26 6 6 29 29 16 16 27 27 28 28 13 13 27 27 28 28 8 8 31 31 2 2 11 11 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 7 4 7 1 11 1 11 3 7 3 7 9 10 9 10 14 25 14 25 12 23 12 23 12 26 12 26 15 29 15 29 9 30 9 30 15 31 15 31 7 30 7 30 14 32 14 32 1 3 1 3 1 3 2 17 2 17 2 17 10 32 10 32 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 -179.8459 0.1414 0.2934 -179.7193 0.0203 179.9339 179.887 -0.1994 179.9333 -0.0543 -0.04 179.9724 0.0503 -179.9552 -179.9749 0.0196 179.9616 -0.0355 -0.0118 179.9911 -179.9624 0.0115 0.0246 -180.0015 -0.0167 179.9705 179.9889 -0.0238 -0.0087 -179.9951 179.9858 -0.0007 0.0107 -179.9935 -179.9628 0.033 -0.0073 179.9949 179.9899 -0.0079 -0.0145 179.9897 179.9985 0.0027 -0.0105 -179.9957 179.9757 -0.0095 -178.9126 1.1663 -54.131 125.948 56.5378 -123.3832 -1.3765 178.6848 -124.768 55.2934 121.9059 -58.0327 0.0187 -179.9961 -179.9836 0.0017 -179.367 0.6518 0.5731 -179.4081 -179.9678 0.0618 0.0133 -179.9571 179.9254 -0.0316 -0.0565 179.9864 0.0371 -179.9724 -179.9921 -0.0016 0.0491 -179.9411 180.0048 0.0146 -0.0449 179.9593 179.9647 -0.0311 0.0018 179.9975 179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13247 0.85922 0.97439 0.84220 1.32205 1.05869 1.01997 0.41074 0.25687 0.30783 1.13248 0.85918 0.97523 0.85518 1.25863 1.06653 1.06433 0.37937 0.34837 0.23934 1.15912 0.83110 0.82374 0.73878 0.97894 1.02390 1.13177 0.12868 0.23520 0.41801 1.17421 0.81372 0.75307 0.42499 0.93178 0.92820 0.81012 -0.15165 -0.06285 0.20493 1.17427 0.81391 0.76342 0.27771 0.82195 0.96897 0.82484 -0.09163 -0.12070 0.18875 1.17427 0.81377 0.76035 0.37778 0.92147 0.94516 0.78551 -0.33502 -0.08745 0.18455 1.17430 0.81404 0.75278 0.52939 0.93419 0.94111 0.77546 0.07782 0.14396 0.22765 1.17431 0.81400 0.74977 0.52532 0.93393 0.92769 0.77916 0.17063 0.03280 0.26106 1.17432 0.81401 0.75082 0.54561 0.93931 0.92196 0.77627 0.20551 0.09234 0.24868 1.17435 0.81398 0.75332 0.54669 0.94071 0.92724 0.76162 0.19409 0.07890 0.24455 1.17416 0.81401 0.72404 0.71209 0.89395 0.92900 0.91242 0.17424 0.21363 0.16312 1.17437 0.81407 0.75389 0.52776 0.92550 0.94608 0.75726 0.00701 0.11107 0.23987 1.17447 0.81395 0.78523 0.23511 0.89093 0.82895 0.78198 0.12401 0.08331 0.10671 1.17437 0.81409 0.75441 0.51917 0.92277 0.94293 0.76284 0.01803 0.13455 0.23295 1.17437 0.81412 0.75496 0.51134 0.92464 0.94176 0.76372 0.02825 0.09531 0.23723 1.17458 0.81370 0.79486 0.32162 0.89880 0.76012 0.82706 0.07224 0.13473 0.07828 1.17429 0.81379 0.75860 0.40196 0.89646 0.84710 0.90798 -0.05329 0.08300 -0.13700 1.17432 0.81396 0.75327 0.54630 0.91951 0.82719 0.90151 0.03667 0.21255 0.14447 1.17434 0.81399 0.75561 0.53649 0.91327 0.80998 0.91451 0.08997 0.15958 0.18960 1.17437 0.81405 0.75415 0.52380 0.90881 0.81685 0.90215 0.05509 0.15523 0.16706 1.17438 0.81410 0.75670 0.51677 0.90995 0.82289 0.89197 0.03618 0.21152 0.09747 1.17440 0.81410 0.76021 0.50974 0.92639 0.80936 0.88243 0.16504 0.15332 0.03113 0.51436 0.20612 0.50250 0.18787 0.52432 0.27429 0.51971 0.23932 0.51234 0.24900 0.50581 0.21246 0.51954 0.23706 0.52023 0.24578 0.52060 0.24553 0.52042 0.24499 0.52326 0.21718 0.51331 0.20027 0.52027 0.24205 0.51971 0.23892 0.51951 0.23942 2.5151 2.6361 4.0865 5.4749 -94.4497 -124.8396 -131.2321 2.2249 7.3903 -6.4096 22.3908 -7.9992 -14.3916 2.2249 7.3903 -6.4096 60.7553 27.7674 -0.3862 -26.8805 30.8624 -0.6304 32.5542 -0.7712 5.2703 -19.3225 -9249.1556 -1755.9988 -469.3235 237.9817 194.0994 -32.6490 -20.3008 -4.2000 -6.9446 -1945.8056 -1896.2236 -409.1190 -84.0805 -24.5488 12.0685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295393 0.000000 2.361469 2.701332 0.000000 4.440571 4.223349 2.457602 0.000000 3.010906 3.914109 1.421164 1.453135 0.000000 5.433806 5.667615 3.776458 1.450414 2.492232 0.000000 2.908540 5.156849 2.474538 2.479786 1.405740 2.849986 0.000000 5.214956 3.614591 2.904962 1.436858 2.546581 2.477108 3.815228 0.000000 5.349362 6.586245 4.275075 2.496872 2.854235 1.433549 2.455367 3.792674 0.000000 6.800789 6.401553 4.946698 2.489190 3.804207 1.434503 4.284478 2.830189 2.493601 0.000000 2.414903 2.456951 2.491242 4.912547 3.869142 6.266249 4.562865 5.014465 6.699286 7.391798 0.000000 4.272188 6.368257 3.771650 2.857856 2.455345 2.450768 1.425454 4.293581 1.394443 3.764259 5.979479 0.000000 1.270022 3.035846 1.380771 3.785182 2.523416 5.008130 3.030574 4.272325 5.261842 6.260314 1.547736 4.453722 0.000000 6.601051 4.691511 4.302742 2.468951 3.817784 2.845484 4.948084 1.397985 4.279031 2.441538 6.353849 5.124357 5.669713 0.000000 7.298403 6.011723 5.163267 2.867464 4.319720 2.465435 5.144425 2.455197 3.773414 1.395189 7.437796 4.916088 6.540545 1.428920 0.000000 3.815704 1.275248 2.975045 5.026413 4.370759 6.470161 5.399808 4.683254 7.196402 7.370906 1.530174 6.741613 2.692313 5.865895 7.128210 0.000000 5.012251 2.399427 4.467453 6.482051 5.866770 7.931056 6.870158 6.007469 8.690259 8.766890 2.597624 8.227331 4.034258 7.079161 8.410810 1.496182 0.000000 5.239179 3.701443 5.311032 7.545523 6.731491 8.975475 7.544843 7.240330 9.585695 9.924926 2.991034 8.953632 4.538518 8.387726 9.678485 2.560772 1.422926 0.000000 6.280769 2.804749 5.350042 7.019041 6.668087 8.456328 7.819982 6.269104 9.388052 9.097311 3.890904 9.104897 5.195913 7.124982 8.528729 2.505046 1.423032 2.454739 0.000000 6.619457 4.855666 6.694208 8.869696 8.115237 10.310460 8.953238 8.460571 10.968083 11.202491 4.401065 10.359895 5.948435 9.529929 10.866965 3.844720 2.456259 1.410076 2.827237 0.000000 7.468897 4.212235 6.723755 8.425195 8.061168 9.860561 9.184357 7.645364 10.794115 10.475336 5.054447 10.488955 6.462231 8.439602 9.856338 3.807343 2.457024 2.830980 1.407569 2.452025 0.000000 7.616017 5.061806 7.303660 9.259773 8.702330 10.709696 9.690892 8.639648 11.518196 11.453163 5.261461 11.058960 6.781304 9.555742 10.949567 4.331969 2.836550 2.448011 2.445297 1.414837 1.416384 0.000000 2.166707 5.364368 2.703268 3.463807 2.157464 3.941031 1.091045 4.698848 3.442370 5.375522 4.249466 2.193234 2.720014 5.920866 6.210435 5.347338 6.744455 7.223345 7.841369 8.628525 9.149991 9.500353 0.000000 3.215005 1.795024 1.035255 2.612403 2.119127 4.054661 3.390954 2.499753 4.839493 5.002750 2.514829 4.573565 2.025269 3.847712 4.932527 2.415539 3.885144 4.938385 4.565684 6.257476 5.966747 6.692800 3.729161 0.000000 4.962150 2.579929 2.607388 2.212145 2.820572 3.483981 4.215184 1.095338 4.700446 3.924656 4.286738 4.976059 3.850407 2.139565 3.431873 3.727386 4.979036 6.259349 5.179257 7.435221 6.551596 7.562780 4.921669 1.857995 0.000000 6.361602 7.646529 5.371065 3.483900 3.950285 2.186145 3.453120 4.661336 1.096054 2.712776 7.791078 2.171394 6.341237 4.903612 4.103922 8.286315 9.778838 10.681739 10.450712 12.063682 11.857918 12.603604 4.354202 5.917122 5.642096 0.000000 2.633758 3.182614 3.206235 5.604097 4.500164 6.913334 5.042354 5.763062 7.257506 8.070974 1.107620 6.451636 2.133593 7.097157 8.158007 2.158409 2.827686 2.870045 4.169041 4.209641 5.181395 5.199382 4.600292 3.312993 5.055650 8.334246 0.000000 2.650763 3.165752 3.192280 5.583310 4.487582 6.894242 5.039715 5.734917 7.245546 8.047121 1.108250 6.447202 2.134923 7.066092 8.129042 2.156167 2.844079 2.897364 4.184362 4.239942 5.203497 5.227569 4.607071 3.291616 5.025450 8.322433 1.753927 0.000000 7.604643 7.488881 5.910175 3.474850 4.670679 2.180697 4.904169 3.926823 2.702515 1.096676 8.384430 4.091364 7.178379 3.441991 2.167695 8.434926 9.845041 10.982032 10.193159 12.273457 11.571897 12.544368 5.978083 6.047584 5.021329 2.458033 9.040509 9.018016 0.000000 4.673347 7.310546 4.645983 3.953150 3.435909 3.447631 2.174868 5.389027 2.164165 4.654463 6.657712 1.095451 5.110057 6.194604 5.892281 7.570709 9.033725 9.648455 9.994079 11.058277 11.358935 11.844818 2.508055 5.526646 6.055459 2.508971 7.044699 7.045581 4.796476 0.000000 7.303711 4.740654 4.949652 3.458410 4.704675 3.941001 5.926255 2.161481 5.374545 3.430897 6.720548 6.195470 6.262957 1.095523 2.189712 5.992097 7.040426 8.415005 6.866788 9.447415 8.099269 9.311433 6.849783 4.303881 2.449952 5.980997 7.465588 7.431523 4.344763 7.273107 0.000000 8.391077 6.882632 6.232601 3.962840 5.415153 3.459916 6.213011 3.442359 4.658771 2.167175 8.455694 5.889690 7.612546 2.191135 1.095435 8.050030 9.268768 10.578056 9.266710 11.717578 10.548578 11.707341 7.286712 5.941590 4.323106 4.803360 9.178291 9.147544 2.506068 6.815120 2.517902 0.000000 4.574060 4.069437 5.109342 7.487173 6.498161 8.872172 7.130834 7.391742 9.326061 9.939903 2.629375 8.555804 4.104572 8.637109 9.846808 2.806021 2.193900 1.094731 3.453816 2.165060 3.925613 3.433532 6.669382 4.951569 6.499492 10.416202 2.325507 2.353297 10.960648 9.153286 8.797975 10.807142 0.000000 6.457272 2.437066 5.133990 6.468664 6.334247 7.870036 7.593354 5.553499 8.916616 8.374530 4.192563 8.789112 5.267853 6.269761 7.692349 2.670870 2.167061 3.436836 1.094731 3.921705 2.186847 3.446850 7.766668 4.220646 4.460091 9.946602 4.617874 4.626148 9.469719 9.744543 5.912992 8.364458 4.347667 0.000000 7.059677 5.828500 7.443558 9.715369 8.858493 11.140771 9.584350 9.402358 11.708876 12.098770 5.032306 11.005990 6.554075 10.519152 11.831389 4.731350 3.447853 2.174035 3.922311 1.095077 3.444178 2.179358 9.154831 7.111003 8.403603 12.804057 4.708514 4.740664 13.155876 11.632346 10.482066 12.710055 2.487919 5.016772 0.000000 8.429882 4.860411 7.490626 8.986324 8.770487 10.393357 9.964635 8.069596 11.418534 10.882263 6.023366 11.220674 7.366455 8.712308 10.140892 4.677429 3.448814 3.926055 2.173026 3.444183 1.095076 2.181148 10.012630 6.653063 6.978629 12.458483 6.193024 6.213922 11.975289 12.135255 8.241360 10.741600 5.020670 2.524500 4.348727 0.000000 8.660577 6.132345 8.399179 10.341402 9.797725 11.790518 10.782503 9.687606 12.611585 12.508828 6.330400 12.153216 7.859163 10.561392 11.966476 5.427505 3.932153 3.439522 3.437747 2.179349 2.181857 1.095604 10.575994 7.782975 8.603862 13.696051 6.220086 6.249982 13.602251 12.933424 10.264824 12.694121 4.334284 4.355393 2.508990 2.512865 0.000000 0.6248976 0.1262103 0.1050750 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10950 LenP2D= 34794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.592345445309 -936.711377378592 -0.119031933283 -936.821008004955 -0.109630626363 -936.234108041055 0.586899963901 -936.951274587706 -0.717166546651 -936.992914815045 -0.041640227339 -936.996300566602 -0.003385751557 -936.996514749317 -0.000214182715 -936.996548221960 -0.000033472643 -936.996552526632 -0.000004304673 -936.996615073191 -0.000062546559 -936.996615370033 -0.000000296842 -936.996615316975 0.000000053058 -936.996615545477 -0.000000228502 -936.996615562488 -0.000000017011 -936.996615563370 -0.000000000882 -936.996615563504 -0.000000000134 -936.996615563526 -0.000000000022 -936.996615564 18 9.337986510967e+02 -5.331794465020e+03 1.886288065271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89515356e-01 1.03712044e+00 1.60777235e+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 37 8 8 7 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 1 1 -0.015094714 -0.037971743 -0.022757044 -0.027662228 0.014219723 -0.040584133 0.010801604 0.005706788 0.002110959 0.012334217 0.008162805 0.002498327 0.008003331 -0.034979466 -0.003365933 -0.010233035 -0.003927695 -0.001053633 0.008831418 -0.008334836 0.004266156 0.002626072 0.024029327 0.001778423 -0.010528477 -0.021552912 -0.003202288 -0.008967179 0.020911220 -0.000315873 -0.005385595 -0.000973330 0.007583352 -0.021879257 0.004990424 -0.003668114 0.011083487 0.031376930 0.014880267 0.023641129 0.001327244 0.004428623 -0.025594022 -0.002632583 -0.004228541 0.018377048 -0.003687078 0.018375026 -0.043541517 -0.019650363 -0.000692284 0.020947288 -0.005543156 0.024456384 0.018186831 0.019495748 -0.018629051 0.006066081 -0.004680683 0.012455055 0.004157836 0.007739204 -0.009517364 0.012628853 0.003274558 0.003752297 0.007402225 0.000248225 -0.001071529 0.002755642 0.003697750 0.003264588 0.007371644 -0.001753496 -0.000331530 -0.005694980 0.002453001 -0.000899002 0.005074007 0.001641979 0.008481605 0.003652211 -0.003432937 0.002572304 -0.005066028 -0.003309893 -0.000983716 -0.002082327 -0.005403480 -0.000589656 0.003201324 0.005404091 0.000557897 -0.003877151 0.005086694 -0.000505982 -0.006400773 -0.003868304 0.001254514 -0.007773306 -0.001842112 -0.003021217 0.003251210 -0.001821284 0.005254017 0.003239135 0.003785848 -0.003988986 0.006147996 0.001813794 0.001436083 0.043541517 0.012748025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.030602845317 -937.031215391459 -0.000612546142 -937.031217126372 -0.000001734913 -937.031331399619 -0.000114273247 -937.031326359986 0.000005039633 -937.031332075858 -0.000005715872 -937.031332174781 -0.000000098923 -937.031332226520 -0.000000051738 -937.031332230891 -0.000000004371 -937.031332231202 -0.000000000311 -937.031332231230 -0.000000000029 -937.031332231205 0.000000000025 -937.031332231 12 9.323176038867e+02 -5.303318493445e+03 1.872958513287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788756 -18.736160 -14.031454 -10.023404 -10.009816 -9.948050 -9.945478 -9.941144 -9.939598 -9.936035 -9.934525 -9.934255 -9.934168 -9.916885 -9.912738 -9.904117 -9.903738 -9.903156 -9.902439 -9.899263 -9.896432 -9.891315 -0.983282 -0.948973 -0.858519 -0.807721 -0.785654 -0.740732 -0.733447 -0.707660 -0.703615 -0.687659 -0.667439 -0.648523 -0.602180 -0.579805 -0.570543 -0.558671 -0.550294 -0.527844 -0.506273 -0.488900 -0.485749 -0.458275 -0.445272 -0.438773 -0.434883 -0.433275 -0.428728 -0.412328 -0.409260 -0.402182 -0.385975 -0.384560 -0.378537 -0.369265 -0.366315 -0.358065 -0.349714 -0.346532 -0.341442 -0.340389 -0.328498 -0.328220 -0.324987 -0.295032 -0.291789 -0.288373 -0.268491 -0.258891 -0.255554 -0.241121 -0.226574 -0.217257 -0.205288 -0.177813 -0.123280 -0.068783 -0.065500 -0.036205 -0.032294 -0.029947 0.015512 0.058286 0.068575 0.076851 0.081076 0.094050 0.106119 0.109949 0.114268 0.121213 0.127567 0.132130 0.136112 0.140551 0.143242 0.143723 0.154289 0.157660 0.169493 0.171933 0.183010 0.188632 0.193032 0.201891 0.208670 0.214198 0.227093 0.229332 0.242359 0.243000 0.249296 0.250854 0.254991 0.257250 0.261505 0.273081 0.279264 0.287406 0.290620 0.295226 0.302429 0.307454 0.307997 0.315406 0.320656 0.325912 0.334696 0.340442 0.343550 0.351742 0.354841 0.355103 0.362940 0.366456 0.367009 0.369659 0.376804 0.379103 0.382547 0.384238 0.387332 0.392590 0.399587 0.400186 0.402372 0.408241 0.412989 0.418520 0.427832 0.429419 0.437439 0.441774 0.444542 0.457017 0.459748 0.474765 0.488226 0.492465 0.498673 0.505433 0.512942 0.533106 0.564996 0.570163 0.574535 0.584560 0.589705 0.596921 0.611122 0.620447 0.624045 0.627732 0.640619 0.644546 0.652450 0.658111 0.687538 0.714419 0.717819 0.742238 0.752681 0.756830 0.783971 0.790366 0.808698 0.823975 0.838946 0.868199 0.880233 0.893460 0.901822 0.923208 0.938405 0.951788 0.955867 0.965457 0.978446 0.998438 1.014419 1.017489 1.024651 1.032161 1.044610 1.052978 1.067836 1.092076 1.117861 1.129826 1.141017 1.175410 1.189840 1.207957 1.216962 1.251349 1.271637 1.276202 1.341028 1.357426 1.399938 1.415758 1.455288 1.470330 1.474065 1.494153 1.705600 1.754142 22.262895 22.300391 22.465899 22.479323 22.489632 22.526349 22.571773 22.578145 22.581889 22.626139 22.637067 22.657174 22.666289 22.670320 22.698242 22.726360 22.747699 22.775196 22.797430 31.530944 41.524584 41.569512 29.116699 29.117269 22.043522 15.956008 15.957408 15.955910 15.953556 15.954472 15.955984 15.955402 15.954996 15.953621 15.955015 15.953387 15.953705 15.954130 15.955461 15.955464 15.954672 15.955243 15.954335 15.953976 2.587603 2.470754 2.102711 1.513945 1.535540 1.541917 1.580945 1.604095 1.634251 1.627754 1.641053 1.664374 1.638532 1.566764 1.525059 1.484126 1.479814 1.479268 1.648767 1.171322 1.324504 1.507429 1.432232 1.027402 1.495923 1.240345 1.362783 1.410682 1.646912 1.221168 1.549264 1.344775 1.298090 1.651041 1.453269 1.044849 2.048553 1.343079 1.309270 1.537217 1.307469 1.377773 1.453480 1.501399 1.474443 1.239642 1.347765 1.260795 1.210062 2.376894 1.465860 1.173009 2.386892 1.415700 1.764986 1.492238 1.407299 1.431638 1.679171 1.802193 1.720265 1.641834 1.311948 1.222938 1.754999 1.486740 1.379408 1.231358 1.352776 1.274995 1.312583 1.397565 1.226363 1.490361 1.823174 1.413974 1.453661 1.622346 1.551928 1.385330 1.171692 1.406917 1.556671 1.280547 1.369670 1.637231 1.268807 1.089664 1.291930 1.518821 1.383294 1.257601 1.185712 1.259666 1.644578 1.271063 1.692601 1.863110 1.283425 1.618499 1.267188 1.471752 1.456768 1.790193 1.360966 2.193393 1.884181 1.363825 1.663332 1.728321 1.515605 1.460272 2.205789 1.484394 1.845554 1.717958 1.712949 1.461710 1.990140 1.880956 2.014770 1.982451 1.821853 1.628273 2.059165 2.239227 1.882713 1.490225 1.485391 2.442967 2.143549 2.374126 1.477269 2.111813 1.525534 2.244023 1.421697 2.366321 1.564016 2.741854 2.435889 2.525708 2.331653 2.315931 1.605036 2.320040 2.408504 3.152236 2.219687 2.074538 2.321924 2.387369 2.567465 2.616032 2.741947 2.335882 2.563384 2.720205 2.977329 2.458081 2.638918 2.505936 1.859618 2.610258 2.373630 2.127712 2.431378 2.873348 2.891963 2.821726 2.930423 2.929526 2.942918 2.913630 2.889833 2.949035 2.955942 2.991187 2.975583 2.893150 3.000204 2.701558 2.770126 2.858051 2.577133 2.905791 2.746613 2.813685 2.649826 2.679159 2.742402 2.845480 3.084807 2.866481 2.778975 2.772047 2.867478 2.936023 3.206292 2.976924 3.031225 3.028227 3.446430 2.968453 4.980264 5.068121 57.411588 57.411187 57.411958 57.406217 57.405942 57.405859 57.400673 57.399056 57.408214 57.406950 57.395222 57.386486 57.398812 57.401124 57.400991 57.400076 57.380115 57.390094 57.376518 80.071638 105.844064 105.843488 9.323176038867D+02 PT9275.800S 2017-06-16T01:50:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 H H -0.184426 -0.178656 -0.469224 0.173482 0.378514 0.459618 -0.370703 -0.368662 -0.468842 -0.435441 -0.710674 -0.256875 0.175357 -0.276113 -0.245692 0.124027 0.307116 -0.329743 -0.357328 -0.271563 -0.231938 -0.226115 0.279522 0.309627 0.201393 0.240969 0.238661 0.281738 0.243408 0.233985 0.233867 0.234597 0.259563 0.286420 0.237681 0.241372 0.241079 0.00000 -9.94805 -9.94548 -9.94114 -9.93960 -9.93604 -9.93453 -9.93426 -9.93417 -9.91688 -9.91274 -9.90412 -9.90374 -9.90316 -9.90244 -9.89926 -9.89643 -9.89131 -0.98328 -0.94897 -0.85852 -0.80772 -0.78565 -0.74073 -0.73345 -0.70766 -0.70362 -0.68766 -0.66744 -0.64852 -0.60218 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1S 2S 37 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.97145 0.86519 1.30511 1.04069 1.03419 0.42286 0.23936 0.38490 1.13250 0.85919 0.96816 0.88690 1.21183 1.17527 0.98942 0.34744 0.33435 0.37451 1.15914 0.83106 0.82252 0.76086 0.97455 1.02956 1.12115 0.13234 0.18963 0.45504 1.17431 0.81377 0.74637 0.51039 0.91308 0.90242 0.79765 -0.15354 -0.05079 0.21073 1.17437 0.81395 0.76147 0.33045 0.80692 0.94852 0.81857 -0.08349 -0.11295 0.19394 1.17436 0.81383 0.75606 0.44384 0.90887 0.92077 0.77586 -0.35860 -0.05933 0.19367 1.17434 0.81406 0.75035 0.56471 0.92384 0.93511 0.77046 0.04915 0.16044 0.23813 1.17435 0.81399 0.74935 0.55399 0.94328 0.90649 0.77095 0.16990 0.01578 0.24491 1.17436 0.81403 0.75079 0.55349 0.93508 0.90790 0.77663 0.18797 0.11930 0.25045 1.17438 0.81400 0.75286 0.55582 0.93659 0.91164 0.76365 0.18893 0.08807 0.24351 1.17419 0.81406 0.72109 0.70420 0.89140 0.88396 0.93596 0.18042 0.13715 0.21705 1.17440 0.81410 0.75294 0.54283 0.91797 0.93226 0.75823 0.00458 0.10029 0.24099 1.17452 0.81403 0.78352 0.26800 0.88339 0.84624 0.75193 0.11737 0.06066 0.16381 1.17441 0.81411 0.75249 0.54307 0.91365 0.92884 0.76283 0.01613 0.13594 0.24026 1.17441 0.81415 0.75402 0.52818 0.91457 0.92901 0.76414 0.02334 0.10055 0.24257 1.17466 0.81369 0.79282 0.36561 0.90977 0.87989 0.65481 0.00724 0.05804 0.16321 1.17436 0.81388 0.75332 0.46195 0.89306 0.91921 0.79630 -0.12287 -0.20631 0.21973 1.17440 0.81399 0.75418 0.57560 0.92350 0.93644 0.74654 -0.00196 0.16814 0.23474 1.17441 0.81401 0.75681 0.56199 0.94392 0.92680 0.73005 0.09469 0.13133 0.20973 1.17441 0.81410 0.75474 0.53520 0.92681 0.92251 0.75803 0.06931 0.05562 0.23319 1.17441 0.81413 0.75597 0.53241 0.91519 0.93574 0.75534 -0.02638 0.13242 0.23458 1.17446 0.81412 0.76115 0.53394 0.94609 0.90900 0.73389 0.13637 -0.01394 0.22220 0.50568 0.18589 0.47340 0.14833 0.51833 0.24302 0.51594 0.24762 0.50044 0.22255 0.50001 0.22250 0.51615 0.24672 0.51613 0.25795 0.51634 0.25664 0.51620 0.25623 0.51739 0.22784 0.50979 0.21037 0.51472 0.24793 0.51458 0.24641 0.51462 0.24609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 H H -0.255450 -0.279562 -0.475844 0.135619 0.348242 0.430670 -0.380586 -0.342991 -0.469993 -0.429451 -0.659467 -0.238601 0.136543 -0.281714 -0.244931 0.180254 0.297376 -0.325576 -0.343726 -0.243914 -0.223806 -0.217283 0.308431 0.378270 0.238645 0.236447 0.277007 0.277486 0.237136 0.225917 0.227015 0.227568 0.254771 0.279841 0.237351 0.239020 0.239289 0.00000 1.98766010e+00 9.18049226e-01 -1.07905232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0521 2.3334 -0.2743 5.5717 -87.1338 -127.2618 -134.2977 -1.4823 3.0778 -1.1512 29.0973 -11.0306 -18.0666 -1.4823 3.0778 -1.1512 135.6382 54.3251 -47.5714 11.5295 5.9003 -6.1724 9.6325 -8.0685 -32.7851 1.6459 -8780.2240 -2157.5088 -279.0642 25.6264 -103.5337 -51.3012 194.4115 -243.3905 220.2214 -1870.6775 -2041.7663 -433.3374 -28.2782 -65.7443 -40.4471 0 -937.0313322 6.016E-9 1.71E-5 21.6331111,-8.2010153,-13.4320958,-1.1020822,2.2882553,-0.8559015 C01 [X(C19H15N1O2)] 1.9876601 0.9180492 -0.1079052 @ 0.000028942 0.000037492 -0.000000741 -0.000044468 -0.000028339 0.000013455 0.000061349 0.000006897 0.000004676 -0.000000250 -0.000007694 -0.000001217 -0.000026111 0.000025737 -0.000000681 0.000019475 -0.000000762 -0.000001876 0.000009959 -0.000010433 -0.000001102 -0.000000918 -0.000019128 0.000010380 0.000000057 -0.000002964 0.000000281 -0.000010814 -0.000004998 0.000001330 0.000082594 -0.000028527 -0.000043791 -0.000008126 -0.000002391 0.000003604 -0.000079362 -0.000027548 0.000010689 0.000003664 0.000000760 -0.000000547 -0.000005900 -0.000002060 -0.000000503 0.000005240 0.000002225 0.000009651 -0.000000150 0.000015136 -0.000002885 0.000018975 0.000000491 0.000009651 -0.000014922 -0.000002098 -0.000009155 -0.000002591 -0.000004396 -0.000003197 0.000000591 0.000000318 0.000000036 0.000000252 0.000009395 0.000000992 0.000000258 -0.000000374 -0.000001763 0.000002509 -0.000009304 -0.000004777 -0.000000364 0.000007945 -0.000008886 0.000001955 -0.000003378 0.000000332 -0.000026726 0.000009802 0.000013050 -0.000025983 0.000017980 0.000005483 0.000001153 -0.000003131 -0.000001542 0.000004143 -0.000001847 -0.000002059 -0.000004599 -0.000001824 0.000000527 0.000001063 -0.000002577 0.000003308 0.000004079 0.000009977 -0.000005511 0.000003495 0.000003747 0.000004139 0.000002538 0.000008844 0.000002913 0.000000996 0.000002437 -0.000002692 -0.000002002 0.000004590 -0.000001574 274.2087999999998 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088634 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30072.inp" -scrdir="/scratch/" chk=000088634-Freq.chk nprocshared=8 mem=31GB #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 000088634 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000097 0.000032 0.103575 0.028459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.349801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.0110328687 250 588 250 76 76 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295393 0.000000 2.361469 2.701332 0.000000 4.440571 4.223349 2.457603 0.000000 3.010906 3.914109 1.421165 1.453136 0.000000 5.433806 5.667614 3.776458 1.450413 2.492231 0.000000 2.908540 5.156849 2.474538 2.479787 1.405741 2.849986 0.000000 5.214956 3.614591 2.904963 1.436858 2.546581 2.477108 3.815229 0.000000 5.349362 6.586245 4.275076 2.496873 2.854235 1.433550 2.455367 3.792675 0.000000 6.800789 6.401553 4.946698 2.489189 3.804206 1.434503 4.284478 2.830189 2.493601 0.000000 2.414903 2.456951 2.491241 4.912548 3.869142 6.266248 4.562865 5.014465 6.699286 7.391798 0.000000 4.272188 6.368257 3.771651 2.857857 2.455345 2.450768 1.425454 4.293582 1.394443 3.764259 5.979479 0.000000 1.270022 3.035846 1.380771 3.785182 2.523416 5.008129 3.030574 4.272326 5.261843 6.260314 1.547736 4.453722 0.000000 6.601051 4.691511 4.302742 2.468950 3.817783 2.845484 4.948084 1.397984 4.279031 2.441538 6.353848 5.124357 5.669713 0.000000 7.298403 6.011723 5.163267 2.867464 4.319720 2.465435 5.144425 2.455198 3.773415 1.395189 7.437796 4.916088 6.540545 1.428920 0.000000 3.815704 1.275248 2.975045 5.026414 4.370760 6.470161 5.399808 4.683253 7.196402 7.370906 1.530174 6.741613 2.692313 5.865895 7.128210 0.000000 5.012251 2.399427 4.467453 6.482052 5.866770 7.931056 6.870158 6.007469 8.690260 8.766891 2.597624 8.227331 4.034258 7.079161 8.410810 1.496182 0.000000 5.239179 3.701443 5.311032 7.545523 6.731491 8.975475 7.544843 7.240330 9.585696 9.924926 2.991035 8.953633 4.538519 8.387725 9.678485 2.560772 1.422926 0.000000 6.280769 2.804750 5.350042 7.019042 6.668088 8.456328 7.819983 6.269104 9.388053 9.097311 3.890905 9.104897 5.195914 7.124982 8.528729 2.505046 1.423033 2.454739 0.000000 6.619457 4.855667 6.694208 8.869697 8.115238 10.310460 8.953238 8.460571 10.968084 11.202491 4.401066 10.359896 5.948436 9.529929 10.866966 3.844720 2.456259 1.410077 2.827237 0.000000 7.468896 4.212235 6.723755 8.425195 8.061168 9.860560 9.184357 7.645363 10.794115 10.475336 5.054447 10.488955 6.462231 8.439601 9.856338 3.807342 2.457023 2.830980 1.407568 2.452025 0.000000 7.616017 5.061806 7.303660 9.259774 8.702330 10.709696 9.690893 8.639648 11.518197 11.453163 5.261461 11.058961 6.781305 9.555742 10.949567 4.331969 2.836550 2.448012 2.445297 1.414837 1.416384 0.000000 2.166707 5.364368 2.703268 3.463808 2.157465 3.941031 1.091045 4.698849 3.442371 5.375522 4.249466 2.193234 2.720014 5.920866 6.210436 5.347338 6.744455 7.223345 7.841369 8.628525 9.149991 9.500353 0.000000 3.215005 1.795024 1.035255 2.612403 2.119127 4.054660 3.390955 2.499752 4.839493 5.002750 2.514829 4.573565 2.025270 3.847711 4.932527 2.415539 3.885145 4.938386 4.565685 6.257477 5.966747 6.692801 3.729161 0.000000 4.962150 2.579929 2.607388 2.212145 2.820572 3.483981 4.215185 1.095338 4.700447 3.924656 4.286738 4.976059 3.850407 2.139564 3.431873 3.727386 4.979036 6.259350 5.179257 7.435221 6.551595 7.562780 4.921669 1.857995 0.000000 6.361602 7.646528 5.371065 3.483900 3.950284 2.186145 3.453120 4.661336 1.096054 2.712775 7.791078 2.171395 6.341237 4.903612 4.103922 8.286316 9.778838 10.681739 10.450713 12.063682 11.857918 12.603604 4.354203 5.917121 5.642096 0.000000 2.633758 3.182614 3.206235 5.604098 4.500164 6.913334 5.042354 5.763062 7.257507 8.070973 1.107620 6.451636 2.133593 7.097157 8.158008 2.158409 2.827686 2.870045 4.169041 4.209641 5.181395 5.199383 4.600293 3.312993 5.055651 8.334246 0.000000 2.650762 3.165751 3.192279 5.583311 4.487582 6.894242 5.039715 5.734916 7.245546 8.047121 1.108250 6.447202 2.134923 7.066092 8.129042 2.156167 2.844078 2.897365 4.184362 4.239943 5.203496 5.227570 4.607071 3.291616 5.025449 8.322433 1.753926 0.000000 7.604643 7.488881 5.910175 3.474849 4.670679 2.180698 4.904169 3.926823 2.702515 1.096676 8.384430 4.091364 7.178379 3.441990 2.167695 8.434926 9.845041 10.982032 10.193159 12.273457 11.571897 12.544368 5.978083 6.047584 5.021329 2.458032 9.040509 9.018016 0.000000 4.673348 7.310546 4.645984 3.953151 3.435909 3.447632 2.174868 5.389028 2.164165 4.654463 6.657712 1.095451 5.110057 6.194604 5.892282 7.570709 9.033726 9.648456 9.994080 11.058277 11.358935 11.844819 2.508056 5.526646 6.055460 2.508971 7.044700 7.045581 4.796477 0.000000 7.303710 4.740654 4.949652 3.458409 4.704675 3.941001 5.926255 2.161481 5.374545 3.430897 6.720548 6.195470 6.262957 1.095523 2.189712 5.992097 7.040426 8.415005 6.866788 9.447415 8.099269 9.311433 6.849783 4.303881 2.449952 5.980996 7.465588 7.431522 4.344763 7.273108 0.000000 8.391077 6.882632 6.232601 3.962839 5.415153 3.459916 6.213011 3.442359 4.658771 2.167176 8.455694 5.889690 7.612546 2.191135 1.095435 8.050030 9.268768 10.578056 9.266710 11.717579 10.548578 11.707341 7.286712 5.941589 4.323106 4.803360 9.178291 9.147544 2.506068 6.815121 2.517902 0.000000 4.574059 4.069436 5.109341 7.487174 6.498161 8.872171 7.130834 7.391741 9.326062 9.939902 2.629375 8.555803 4.104571 8.637108 9.846807 2.806020 2.193899 1.094730 3.453816 2.165060 3.925612 3.433532 6.669382 4.951569 6.499491 10.416202 2.325506 2.353298 10.960647 9.153286 8.797975 10.807141 0.000000 6.457271 2.437066 5.133989 6.468664 6.334247 7.870035 7.593354 5.553499 8.916616 8.374529 4.192562 8.789112 5.267853 6.269760 7.692349 2.670869 2.167061 3.436836 1.094730 3.921705 2.186847 3.446850 7.766667 4.220646 4.460090 9.946602 4.617874 4.626147 9.469718 9.744543 5.912991 8.364457 4.347666 0.000000 7.059676 5.828499 7.443557 9.715369 8.858493 11.140770 9.584350 9.402357 11.708876 12.098769 5.032305 11.005990 6.554075 10.519151 11.831388 4.731349 3.447852 2.174034 3.922311 1.095076 3.444177 2.179358 9.154831 7.111003 8.403603 12.804057 4.708514 4.740664 13.155875 11.632346 10.482065 12.710054 2.487919 5.016771 0.000000 8.429881 4.860411 7.490626 8.986324 8.770487 10.393357 9.964635 8.069596 11.418535 10.882263 6.023365 11.220674 7.366455 8.712308 10.140892 4.677429 3.448814 3.926054 2.173026 3.444182 1.095076 2.181147 10.012630 6.653063 6.978629 12.458483 6.193024 6.213922 11.975290 12.135255 8.241360 10.741600 5.020670 2.524500 4.348726 0.000000 8.660577 6.132345 8.399179 10.341403 9.797726 11.790518 10.782504 9.687607 12.611586 12.508829 6.330400 12.153216 7.859164 10.561392 11.966476 5.427505 3.932153 3.439522 3.437748 2.179349 2.181858 1.095604 10.575994 7.782976 8.603862 13.696052 6.220086 6.249982 13.602252 12.933425 10.264824 12.694121 4.334284 4.355393 2.508990 2.512865 0.000000 C19H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,15,14,12,10,18,19,9,8,7,11,6,17,4,5,16,13,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:37O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s6;;s7s9;s1s3s11;s8;s10s14;s2s11;s16;s17;s17;s18;s19;s20s21;s7;s3;s8;s9;s11;s11;s10;s12;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248976 0.1262103 0.1050750 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= 13203 NPrTT= 68403 LenC2= 10950 LenP2D= 34794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.666028253684 -936.666163166227 -0.000134912543 -936.389868996384 0.276294169843 -936.800196296343 -0.410327299959 -936.926508014915 -0.126311718573 -936.984222353689 -0.057714338774 -937.025308059461 -0.041085705771 -937.030550049774 -0.005241990314 -937.031298204392 -0.000748154617 -937.031439341211 -0.000141136820 -937.031468779924 -0.000029438713 -937.031472734393 -0.000003954468 -937.031330278987 0.000142455405 -937.031330083701 0.000000195286 -937.031330623012 -0.000000539311 -937.031330707946 -0.000000084933 -937.031330756904 -0.000000048958 -937.031330760589 -0.000000003685 -937.031330760780 -0.000000000191 -937.031330760824 -0.000000000044 -937.031330760822 0.000000000002 -937.031330761 21 9.323174413533e+02 -5.303318061773e+03 1.872958256790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 4160749568 MDV= 3668328533 LenX= 3668328533 LenY= 3668265592 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128615. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.48D+02 1.58D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.42D+02 3.53D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 9.47D-01 1.07D-01. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.82D-04 1.95D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.18D-08 2.39D-05. 16 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.14D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.67D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.383 9.763 263.786 -0.227 -0.009 86.187 611.313 37.869 605.564 -0.790 0.272 132.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.700S 2017-06-16T01:55:53.000+02:00 -18.78876 -18.73615 -14.03145 -10.02341 -10.00981 -9.94805 -9.94549 -9.94115 -9.93961 -9.93605 -9.93453 -9.93426 -9.93418 -9.91689 -9.91274 -9.90412 -9.90374 -9.90316 -9.90244 -9.89926 -9.89644 -9.89131 -0.98328 -0.94897 -0.85852 -0.80772 -0.78566 -0.74073 -0.73345 -0.70766 -0.70362 -0.68766 -0.66744 -0.64852 -0.60218 -0.57981 -0.57055 -0.55867 -0.55030 -0.52785 -0.50627 -0.48890 -0.48575 -0.45828 -0.44527 -0.43877 -0.43488 -0.43328 -0.42873 -0.41233 -0.40926 -0.40219 -0.38598 -0.38456 -0.37854 -0.36927 -0.36632 -0.35807 -0.34971 -0.34653 -0.34145 -0.34039 -0.32850 -0.32822 -0.32499 -0.29503 -0.29179 -0.28837 -0.26849 -0.25889 -0.25556 -0.24113 -0.22657 -0.21725 -0.20528 -0.17781 -0.12328 -0.06878 -0.06550 -0.03621 -0.03230 -0.02995 0.01551 0.05829 0.06856 0.07681 0.08107 0.09405 0.10612 0.10995 0.11427 0.12121 0.12756 0.13212 0.13611 0.14055 0.14324 0.14372 0.15428 0.15766 0.16949 0.17195 0.18300 0.18861 0.19303 0.20188 0.20866 0.21418 0.22710 0.22934 0.24224 0.24300 0.24927 0.25084 0.25496 0.25717 0.26150 0.27306 0.27924 0.28737 0.29067 0.29523 0.30240 0.30744 0.30799 0.31537 0.32064 0.32590 0.33470 0.34044 0.34349 0.35173 0.35482 0.35508 0.36291 0.36641 0.36700 0.36966 0.37679 0.37911 0.38251 0.38418 0.38733 0.39258 0.39956 0.40018 0.40238 0.40822 0.41295 0.41853 0.42782 0.42942 0.43740 0.44178 0.44456 0.45700 0.45968 0.47476 0.48821 0.49246 0.49865 0.50543 0.51293 0.53312 0.56500 0.57015 0.57450 0.58456 0.58967 0.59692 0.61111 0.62048 0.62408 0.62770 0.64060 0.64457 0.65245 0.65812 0.68754 0.71441 0.71781 0.74221 0.75268 0.75682 0.78395 0.79034 0.80866 0.82398 0.83895 0.86820 0.88023 0.89345 0.90183 0.92315 0.93839 0.95178 0.95587 0.96543 0.97848 0.99843 1.01439 1.01749 1.02465 1.03215 1.04464 1.05296 1.06779 1.09207 1.11784 1.12976 1.14101 1.17539 1.18984 1.20799 1.21692 1.25133 1.27160 1.27619 1.34102 1.35741 1.39992 1.41575 1.45528 1.47030 1.47405 1.49414 1.70561 1.75417 22.26289 22.30039 22.46590 22.47932 22.48963 22.52634 22.57177 22.57815 22.58189 22.62614 22.63707 22.65717 22.66628 22.67032 22.69824 22.72635 22.74769 22.77519 22.79743 31.53095 41.52458 41.56952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 H H -0.255518 -0.279527 -0.475855 0.135542 0.348327 0.430533 -0.380630 -0.342919 -0.469964 -0.429429 -0.659455 -0.238562 0.136615 -0.281641 -0.244931 0.180140 0.297191 -0.325504 -0.343622 -0.243884 -0.223860 -0.217263 0.308395 0.378262 0.238629 0.236446 0.277027 0.277514 0.237140 0.225902 0.227003 0.227571 0.254824 0.279823 0.237335 0.239049 0.239296 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 O O N C C C C C C C C C C C C C C C C C C C -0.255518 -0.279527 -0.097592 0.135542 0.348327 0.430533 -0.072235 -0.104290 -0.233518 -0.192289 -0.104915 -0.012660 0.136615 -0.054638 -0.017360 0.180140 0.297191 -0.070680 -0.063799 -0.006549 0.015189 0.022033 0.00000 -1.99678972e+00 9.04318187e-01 5.23481318e-03 3.42383418e+02 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