Gaussian 09 GINC-KIMIK2125 CBGUSER 000071742 EM64L-G09RevD.01 8-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 327.70179999999976 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4710.inp" -scrdir="/scratch/" chk=000071742.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 000071742 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 35 14 14 12 12 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 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 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 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 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 10 4 14 15 15 19 5 6 26 7 8 10 11 12 27 13 28 12 13 16 17 18 29 30 31 19 32 33 21 22 20 34 20 35 36 37 23 38 24 39 25 40 25 41 42 1.726 1.4982 1.3342 1.3349 1.3145 1.3724 1.4914 1.5389 1.0999 1.395 1.3949 1.3722 1.3743 1.3948 1.0869 1.3949 1.0848 1.3948 1.3949 1.4469 1.395 1.3949 1.083 1.0875 1.0875 1.3751 1.0806 1.0816 1.395 1.3948 1.3948 1.0872 1.3947 1.0861 1.0804 1.086 1.3949 1.0875 1.395 1.0875 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 4 14 15 2 2 2 5 5 6 4 4 7 4 4 10 5 5 12 5 5 13 12 12 13 1 1 6 6 6 18 7 7 9 8 8 9 2 2 19 2 2 3 9 9 21 10 10 20 11 11 20 3 3 14 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 4 4 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 24 24 24 25 25 25 14 15 15 19 5 6 26 6 26 26 7 8 8 10 11 11 12 27 27 13 28 28 13 16 16 6 17 17 18 29 29 9 30 30 9 31 31 19 32 32 3 33 33 21 22 22 20 34 34 20 35 35 14 36 36 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 124.3619 124.3207 111.3174 104.7522 113.7722 111.3524 102.2161 117.4031 103.5122 106.7852 120.0193 119.9828 119.9979 120.0713 116.7306 123.1981 120.0026 120.8508 119.1463 119.9975 122.3185 117.676 120.0019 120.0135 119.9846 122.8907 118.6958 118.4135 118.3828 123.8899 117.7204 119.9999 119.0586 120.9415 120.0001 119.0763 120.9232 102.8904 125.7714 131.3346 109.8682 124.6881 125.4436 119.9874 120.0178 119.9947 120.0077 120.9064 119.0858 119.9996 120.0304 119.9696 111.1717 121.2909 127.5371 119.9984 120.008 119.9936 120.0001 120.9517 119.0482 119.9976 120.9458 119.0566 120.0024 120.0086 119.989 120.0044 120.0017 119.9939 120.0007 119.998 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 15 15 15 4 4 15 15 4 4 14 14 19 19 15 15 2 2 6 6 26 26 2 2 5 5 26 26 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 27 27 5 5 28 28 13 13 16 16 12 12 16 16 12 12 13 13 1 1 6 6 6 6 29 29 2 2 32 32 9 9 22 22 9 9 21 21 10 10 34 34 11 11 35 35 16 16 38 38 16 16 39 39 21 21 40 40 22 22 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 14 14 14 14 15 15 15 15 15 15 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 6 26 5 6 26 19 32 19 32 3 33 3 33 2 33 14 36 7 8 7 8 7 8 10 11 10 11 10 11 12 27 12 27 13 28 13 28 1 17 1 17 18 29 18 29 9 30 9 30 9 31 9 31 7 30 7 30 8 31 8 31 21 22 21 22 20 34 20 34 20 35 20 35 3 36 3 36 23 38 23 38 24 39 24 39 18 37 18 37 17 37 17 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 95.2858 -40.1268 -153.8232 -84.7092 139.8782 26.1818 179.9835 -0.6468 -0.0209 179.3487 179.9934 0.0899 -0.0021 -179.9057 0.0244 179.927 -0.0385 -179.8427 141.9089 -38.0938 -85.5208 94.4766 31.8097 -148.1929 -78.9937 100.9839 147.3616 -32.6607 31.8135 -148.2089 -179.9778 0.2041 0.0249 -179.7932 179.9816 -1.0702 -0.0211 178.9271 -0.0176 179.9721 -179.9938 -0.004 -179.9845 -0.9627 -0.0076 179.0141 -0.0187 -179.9489 179.8025 -0.1277 0.011 179.7748 -178.9853 0.7785 0.0086 179.9375 -179.958 -0.0291 -0.0048 -179.7641 179.9618 0.2025 -89.9718 89.9935 90.0616 -89.9731 -179.999 0.0111 0.0108 -179.9791 0.0124 179.7743 -179.0702 0.6916 0.0366 179.8255 -179.2823 0.5067 179.9873 -0.0194 0.0219 -179.9847 -179.9804 0.0241 -0.0151 179.9894 -0.006 -179.9489 179.9841 0.0412 -0.0058 179.9371 -179.7678 0.1751 -0.0155 179.9933 179.9911 -0.0002 0.0018 -179.9939 179.9974 0.0017 0.0021 -179.989 179.9934 0.0023 0.0047 179.9958 -179.9996 -0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14864 LenP2D= 46513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00417 0.00708 0.00726 0.01143 0.01523 0.01597 0.01940 0.01968 0.02063 0.02145 0.02151 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02159 0.02161 0.02162 0.02167 0.02172 0.02189 0.02193 0.02217 0.02233 0.02291 0.02318 0.02376 0.02441 0.02497 0.02616 0.04220 0.05575 0.05912 0.06574 0.06820 0.13420 0.14766 0.15881 0.15982 0.15995 0.15997 0.15999 0.16000 0.16002 0.16004 0.16010 0.16023 0.16051 0.16129 0.16264 0.16426 0.18627 0.20067 0.20729 0.21927 0.21981 0.22003 0.22073 0.22632 0.22824 0.23125 0.23667 0.24185 0.24571 0.24949 0.25034 0.25477 0.25685 0.26781 0.27472 0.29053 0.32829 0.33720 0.34373 0.35048 0.35099 0.35110 0.35138 0.35141 0.35228 0.35264 0.35269 0.35276 0.35280 0.35309 0.35419 0.35777 0.35861 0.35962 0.36213 0.36697 0.38308 0.39988 0.42167 0.42400 0.42692 0.42951 0.43516 0.43943 0.44487 0.45977 0.46461 0.46480 0.46491 0.46497 0.46542 0.46748 0.47285 0.48398 0.48775 0.49972 0.51071 0.52616 0.56760 0.66876 RFO step: Lambda=-1.06428863D-07. 1 2 0.00111593 0.00000063 0.00000042 0.00000024 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 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.45937 2.80539 2.65240 2.63502 2.54609 2.65736 2.90081 2.89974 2.09426 2.67938 2.67228 2.67633 2.68073 2.65975 2.07353 2.66651 2.06975 2.68977 2.68474 2.81832 2.65959 2.66653 2.06982 2.07055 2.07062 2.63946 2.05211 2.05536 2.68828 2.68821 2.67040 2.06673 2.67072 2.06890 2.05511 2.06929 2.66633 2.07088 2.66658 2.07121 2.67270 2.07068 2.67263 2.07078 2.07030 2.22871 2.18627 1.86572 1.83462 1.96233 1.92653 1.83751 1.98041 1.88086 1.86729 2.07474 2.14053 2.06788 2.12175 2.11913 2.04209 2.11027 2.08781 2.08508 2.10415 2.09291 2.08612 2.05197 2.11526 2.11594 2.09285 2.04865 2.14168 2.11985 2.06658 2.09669 2.11310 2.08238 2.08711 2.11899 2.07754 2.08635 1.84454 2.13338 2.30479 1.95055 2.14036 2.19227 2.11023 2.11137 2.06158 2.07669 2.09527 2.11123 2.09421 2.09158 2.09740 1.92934 2.11403 2.23977 2.09183 2.08653 2.10482 2.11137 2.08655 2.08477 2.11147 2.08687 2.08439 2.09924 2.08904 2.09484 2.09907 2.08941 2.09466 2.08364 2.09974 2.09981 1.59486 -0.63582 -2.64516 -1.46093 2.59157 0.58223 -3.07367 0.09726 -0.00527 -3.11752 3.07553 -0.07006 0.00486 -3.14073 -0.00229 -3.13974 -0.00120 3.13098 2.85573 -0.27656 -1.22558 1.92532 0.83857 -2.29372 -1.37483 1.74391 2.68765 -0.47680 0.61568 -2.54876 -3.13776 -0.00383 -0.00508 3.12885 3.13883 -0.00038 0.00651 -3.13271 -0.02291 3.11952 3.14057 -0.00018 -3.11601 0.03733 0.00373 -3.12611 0.00033 3.10479 -3.13361 -0.02915 -0.00326 3.11209 3.13597 -0.03187 0.00298 -3.10138 3.13854 0.03418 -0.00153 -3.11675 -3.13709 0.03088 -2.56017 0.58177 0.57516 -2.56608 3.13895 -0.00207 -0.00346 3.13871 -0.00360 3.14049 3.12604 -0.01305 0.00409 -3.12723 3.11225 -0.01907 -3.13976 0.03587 0.00150 -3.10606 3.14088 0.03189 -0.00038 -3.10936 0.00360 -3.14157 -3.13857 -0.00055 -0.00018 -3.13816 3.13891 0.00092 -0.00140 -3.13191 3.10619 -0.02432 -0.00085 -3.13241 3.10818 -0.02337 0.00014 -3.14059 3.13062 -0.01012 0.00097 -3.14148 3.13249 -0.00995 0.00000 -0.00003 -0.00001 -0.00007 -0.00005 -0.00004 -0.00005 0.00004 0.00001 0.00002 -0.00006 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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-0.00123 0.00038 -0.00018 -0.00024 0.00033 0.00001 0.00004 0.00155 0.00131 0.00147 0.00123 0.00162 0.00138 0.00067 0.00021 0.00077 0.00030 0.00069 0.00022 -0.00028 -0.00025 -0.00005 -0.00002 0.00022 0.00032 -0.00002 0.00008 0.00023 -0.00006 0.00067 0.00039 0.00010 0.00015 -0.00035 -0.00030 0.00000 -0.00011 -0.00003 -0.00015 0.00015 0.00005 0.00005 -0.00005 0.00012 0.00024 0.00016 0.00028 -0.00020 -0.00010 -0.00024 -0.00014 -0.00063 -0.00044 -0.00059 -0.00040 -0.00039 -0.00042 -0.00011 -0.00014 0.00004 0.00004 -0.00002 -0.00001 0.00021 0.00018 -0.00015 -0.00019 0.00008 0.00008 -0.00011 -0.00011 0.00000 0.00011 0.00020 0.00030 -0.00022 -0.00009 -0.00019 -0.00006 0.00025 0.00013 0.00025 0.00012 -0.00005 -0.00013 -0.00005 -0.00012 -0.00012 -0.00013 -0.00022 -0.00023 0.00013 0.00002 0.00021 0.00010 -0.00004 0.00006 -0.00003 0.00007 0.00002 -0.00008 0.00001 -0.00010 -0.00006 -0.00007 -0.00013 0.00016 0.00001 0.00001 -0.00008 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00011 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00021 -0.00002 -0.00008 -0.00007 -0.00004 -0.00003 0.00004 0.00000 0.00010 0.00010 -0.00014 0.00004 0.00000 -0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00002 -0.00004 0.00006 -0.00003 0.00017 -0.00014 -0.00009 0.00007 0.00003 -0.00003 0.00006 -0.00003 0.00000 -0.00015 0.00015 0.00004 -0.00002 -0.00002 -0.00007 -0.00002 0.00008 0.00009 0.00003 -0.00013 0.00001 0.00004 -0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00005 -0.00005 0.00007 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00006 -0.00008 0.00004 0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00059 -0.00055 -0.00064 0.00053 0.00057 0.00048 0.00048 0.00083 -0.00047 -0.00012 -0.00042 -0.00100 0.00052 -0.00006 -0.00034 0.00026 0.00003 0.00006 0.00093 0.00077 0.00085 0.00069 0.00101 0.00085 0.00117 0.00070 0.00127 0.00080 0.00117 0.00070 -0.00016 -0.00018 -0.00001 -0.00003 0.00014 0.00025 -0.00002 0.00009 0.00024 -0.00007 0.00069 0.00039 0.00011 0.00015 -0.00034 -0.00030 -0.00004 -0.00016 -0.00002 -0.00014 0.00010 0.00002 -0.00001 -0.00009 0.00011 0.00024 0.00013 0.00026 -0.00014 -0.00007 -0.00017 -0.00009 -0.00133 -0.00116 -0.00130 -0.00113 -0.00042 -0.00043 -0.00012 -0.00013 0.00003 0.00003 -0.00001 -0.00001 0.00028 0.00024 -0.00012 -0.00016 0.00008 0.00008 -0.00009 -0.00008 0.00001 0.00011 0.00017 0.00028 -0.00021 -0.00008 -0.00020 -0.00007 0.00025 0.00012 0.00025 0.00013 -0.00006 -0.00012 -0.00006 -0.00012 -0.00011 -0.00012 -0.00022 -0.00022 0.00012 0.00003 0.00018 0.00009 -0.00003 0.00006 -0.00003 0.00006 3.45939 2.80531 2.65241 2.63493 2.54602 2.65729 2.90068 2.89990 2.09427 2.67940 2.67220 2.67626 2.68072 2.65980 2.07350 2.66650 2.06980 2.68976 2.68476 2.81821 2.65956 2.66653 2.06981 2.07053 2.07060 2.63948 2.05212 2.05535 2.68829 2.68825 2.67044 2.06673 2.67072 2.06892 2.05510 2.06927 2.66634 2.07088 2.66658 2.07120 2.67271 2.07068 2.67263 2.07077 2.07030 2.22846 2.18648 1.86570 1.83454 1.96226 1.92650 1.83748 1.98045 1.88086 1.86740 2.07484 2.14039 2.06792 2.12175 2.11909 2.04212 2.11024 2.08787 2.08505 2.10412 2.09287 2.08619 2.05194 2.11543 2.11580 2.09275 2.04872 2.14171 2.11982 2.06664 2.09666 2.11310 2.08223 2.08726 2.11904 2.07752 2.08633 1.84447 2.13336 2.30487 1.95064 2.14039 2.19214 2.11025 2.11141 2.06153 2.07666 2.09531 2.11122 2.09421 2.09162 2.09735 1.92941 2.11402 2.23971 2.09184 2.08653 2.10481 2.11139 2.08661 2.08469 2.11151 2.08689 2.08433 2.09926 2.08906 2.09481 2.09906 2.08944 2.09464 2.08362 2.09975 2.09981 1.59427 -0.63637 -2.64580 -1.46040 2.59214 0.58271 -3.07320 0.09809 -0.00574 -3.11764 3.07511 -0.07106 0.00539 -3.14079 -0.00263 -3.13947 -0.00117 3.13104 2.85666 -0.27579 -1.22472 1.92601 0.83957 -2.29288 -1.37365 1.74461 2.68892 -0.47600 0.61686 -2.54806 -3.13792 -0.00401 -0.00509 3.12882 3.13897 -0.00013 0.00649 -3.13262 -0.02267 3.11945 3.14127 0.00021 -3.11589 0.03748 0.00339 -3.12641 0.00029 3.10463 -3.13363 -0.02929 -0.00316 3.11211 3.13595 -0.03196 0.00309 -3.10114 3.13867 0.03444 -0.00168 -3.11682 -3.13725 0.03079 -2.56150 0.58062 0.57386 -2.56721 3.13853 -0.00250 -0.00358 3.13858 -0.00357 3.14052 3.12604 -0.01306 0.00437 -3.12699 3.11213 -0.01923 -3.13968 0.03596 0.00141 -3.10614 3.14088 0.03200 -0.00021 -3.10909 0.00339 3.14153 -3.13877 -0.00062 0.00007 -3.13803 3.13916 0.00105 -0.00145 -3.13203 3.10614 -0.02444 -0.00096 -3.13252 3.10797 -0.02360 0.00026 -3.14057 3.13080 -0.01003 0.00093 -3.14143 3.13247 -0.00989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.004562 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.135524e-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 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 10 4 14 15 15 19 5 6 26 7 8 10 11 12 27 13 28 12 13 16 17 18 29 30 31 19 32 33 21 22 20 34 20 35 36 37 23 38 24 39 25 40 25 41 42 1.8306 1.4845 1.4036 1.3944 1.3473 1.4062 1.535 1.5345 1.1082 1.4179 1.4141 1.4163 1.4186 1.4075 1.0973 1.4111 1.0953 1.4234 1.4207 1.4914 1.4074 1.4111 1.0953 1.0957 1.0957 1.3967 1.0859 1.0876 1.4226 1.4225 1.4131 1.0937 1.4133 1.0948 1.0875 1.095 1.411 1.0959 1.4111 1.096 1.4143 1.0958 1.4143 1.0958 1.0956 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 4 14 15 2 2 2 5 5 6 4 4 7 4 4 10 5 5 12 5 5 13 12 12 13 1 1 6 6 6 18 7 7 9 8 8 9 2 2 19 2 2 3 9 9 21 10 10 20 11 11 20 3 3 14 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 4 4 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 24 24 24 25 25 25 14 15 15 19 5 6 26 6 26 26 7 8 8 10 11 11 12 27 27 13 28 28 13 16 16 6 17 17 18 29 29 9 30 30 9 31 31 19 32 32 3 33 33 21 22 22 20 34 34 20 35 35 14 36 36 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 127.6958 125.2642 106.8977 105.1158 112.433 110.3823 105.2814 113.4691 107.7652 106.988 118.8741 122.6432 118.4806 121.5675 121.417 117.0033 120.9093 119.6229 119.4663 120.5586 119.9151 119.5261 117.5692 121.1957 121.2342 119.9114 117.3791 122.7095 121.4585 118.4066 120.1315 121.0718 119.3115 119.5828 121.4094 119.0345 119.5392 105.6843 122.2336 132.055 111.7584 122.6336 125.6076 120.9074 120.9725 118.1201 118.9858 120.0498 120.9644 119.9892 119.8386 120.172 110.5429 121.1251 128.3293 119.8531 119.5495 120.5971 120.9725 119.5503 119.4488 120.9783 119.5691 119.4266 120.2779 119.6934 120.0257 120.2676 119.7145 120.0154 119.3837 120.3061 120.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 14 15 15 15 4 4 15 15 4 4 14 14 19 19 15 15 2 2 6 6 26 26 2 2 5 5 26 26 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 27 27 5 5 28 28 13 13 16 16 12 12 16 16 12 12 13 13 1 1 6 6 6 6 29 29 2 2 32 32 9 9 22 22 9 9 21 21 10 10 34 34 11 11 35 35 16 16 38 38 16 16 39 39 21 21 40 40 22 22 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 14 14 14 14 15 15 15 15 15 15 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 6 26 5 6 26 19 32 19 32 3 33 3 33 2 33 14 36 7 8 7 8 7 8 10 11 10 11 10 11 12 27 12 27 13 28 13 28 1 17 1 17 18 29 18 29 9 30 9 30 9 31 9 31 7 30 7 30 8 31 8 31 21 22 21 22 20 34 20 34 20 35 20 35 3 36 3 36 23 38 23 38 24 39 24 39 18 37 18 37 17 37 17 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 91.3789 -36.4298 -151.5566 -83.7053 148.486 33.3592 -176.1086 5.5728 -0.302 -178.6206 176.2151 -4.0141 0.2787 -179.9504 -0.131 -179.8937 -0.0687 179.392 163.621 -15.846 -70.2204 110.3126 48.0463 -131.4207 -78.7717 99.9189 153.9909 -27.3185 35.2761 -146.0333 -179.7804 -0.2195 -0.291 179.2699 179.8418 -0.022 0.3728 -179.491 -1.3125 178.7354 179.9417 -0.0104 -178.534 2.1391 0.2139 -179.1131 0.0187 177.8912 -179.5428 -1.6703 -0.1867 178.3096 179.6777 -1.8261 0.1709 -177.6959 179.825 1.9582 -0.0879 -178.5766 -179.7418 1.7695 -146.6868 33.3332 32.9545 -147.0255 179.8486 -0.1186 -0.1982 179.8346 -0.2065 179.9368 179.109 -0.7476 0.2342 -179.1773 178.3186 -1.0929 -179.8948 2.0554 0.0857 -177.964 179.9589 1.8272 -0.0216 -178.1534 0.2062 180.0015 -179.8268 -0.0316 -0.0102 -179.8032 179.846 0.053 -0.08 -179.4452 177.9718 -1.3935 -0.0486 -179.4736 178.0857 -1.3393 0.0081 -179.9428 179.3713 -0.5796 0.0555 -179.9936 179.4787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 327.70179999999976 0.000000 3.445433 0.000000 4.685587 2.168549 0.000000 3.082815 1.498239 3.607896 0.000000 4.447856 2.504119 4.391248 1.491443 0.000000 2.726559 2.508355 4.586021 1.538884 2.589449 0.000000 4.898772 3.707839 5.498988 2.500416 1.394971 3.385818 0.000000 5.581839 2.920636 4.489878 2.499886 1.394889 3.460548 2.416065 0.000000 7.138470 5.073687 6.553000 4.281222 2.789779 5.173313 2.415915 2.416074 0.000000 1.725953 3.226221 5.000021 2.523363 3.781082 1.372214 4.377806 4.776704 6.408957 0.000000 4.016462 3.377909 5.452305 2.481828 2.934055 1.374318 3.726369 3.404979 5.013542 2.415961 0.000000 6.291638 4.845946 6.485880 3.782074 2.416063 4.636049 1.394821 2.789839 1.394839 5.705647 4.706376 0.000000 6.836990 4.273869 5.655796 3.781770 2.416022 4.690933 2.789743 1.394928 1.394913 6.017191 4.456237 2.416019 0.000000 4.145584 1.334208 2.266658 2.506258 3.389641 2.959453 4.731520 3.381426 5.759508 3.656674 3.465106 5.764349 4.719673 0.000000 3.840883 1.334858 1.314548 2.506350 3.306832 3.686305 4.296237 3.706302 5.619539 4.162587 4.681149 5.364554 4.904938 2.203826 0.000000 8.559086 6.478595 7.832312 5.728169 4.236727 6.579884 3.739767 3.739689 1.446948 7.816157 6.311413 2.461365 2.461070 7.109625 6.958386 0.000000 2.690196 4.473167 6.185425 3.798271 4.917448 2.377130 5.451709 5.808396 7.373942 1.395011 2.789552 6.694666 6.988223 4.637589 5.472096 8.727107 0.000000 4.515510 4.583827 6.556491 3.770807 4.300370 2.378435 4.943762 4.744976 6.199618 2.789837 1.394874 5.866253 5.699726 4.488234 5.876220 7.409668 2.415823 0.000000 4.824559 2.118896 1.372412 3.581277 4.409883 4.223645 5.702700 4.305437 6.615935 4.727741 4.835409 6.684407 5.540620 1.375138 2.128460 7.906736 5.729464 5.818749 0.000000 3.992811 5.030972 6.874083 4.283993 5.126344 2.745532 5.688454 5.795372 7.283878 2.416169 2.415873 6.763674 6.853848 4.989386 6.208460 8.547942 1.394833 1.394742 6.211287 0.000000 9.339439 7.121137 8.176803 6.538373 5.080095 7.583680 4.568197 4.568541 2.461201 8.788065 7.467353 3.315672 3.316021 7.807601 7.367206 1.395024 9.807002 8.643339 8.418050 9.742439 0.000000 9.311236 7.402184 8.915361 6.538136 5.079843 7.136363 4.568214 4.567987 2.461414 8.376435 6.632575 3.316111 3.315614 7.924617 8.044108 1.394833 9.114009 7.542608 8.840566 8.742308 2.416023 0.000000 10.706638 8.500969 9.513708 7.913417 6.443480 8.908410 5.885038 5.885305 3.739753 10.121156 8.708760 4.568119 4.568339 9.144353 8.741785 2.416132 11.094676 9.823191 9.738864 10.959908 1.394883 2.789774 0.000000 10.682082 8.737795 10.155530 7.913270 6.443323 8.530919 5.885059 5.884941 3.739909 9.765949 8.004623 4.568424 4.568107 9.244541 9.319396 2.416001 10.487212 8.870233 10.106373 10.081409 2.789663 1.394958 2.415840 0.000000 11.316885 9.224146 10.423382 8.517993 7.026551 9.326913 6.443283 6.443360 4.236772 10.559774 8.944182 5.079937 5.079889 9.791316 9.628369 2.789824 11.401460 9.923790 10.511048 11.112109 2.415922 2.416066 1.394750 1.394813 0.000000 2.598557 2.037593 3.791163 1.099862 2.049550 2.134345 2.528173 3.283302 4.662583 2.620347 3.307055 3.893683 4.421492 3.265565 2.532228 6.080157 3.985525 4.467013 4.102711 4.735833 6.775129 6.973151 8.154270 8.319551 8.840110 0.000000 4.413826 4.040028 5.825788 2.722173 2.163861 3.414790 1.086893 3.406694 3.395062 4.105185 3.980889 2.145598 3.876546 5.176096 4.541168 4.605238 5.158387 5.059888 6.133707 5.566273 5.369920 5.368603 6.639142 6.638068 7.189683 2.357110 0.000000 5.707022 2.677419 4.021046 2.745987 2.177237 3.565182 3.414029 1.084770 3.382789 4.856282 3.437365 3.873872 2.127957 2.716148 3.522187 4.587854 5.830056 4.714077 3.582855 5.771411 5.355415 5.346990 6.622016 6.615291 7.168785 3.684688 4.325952 0.000000 4.899455 3.533984 5.560161 2.712454 2.644801 2.172939 3.497755 2.718056 4.273383 3.411980 1.083049 4.227110 3.608583 3.555429 4.828769 5.498330 3.871905 2.126996 4.908175 3.381322 6.684214 5.765341 7.882243 7.119831 8.070695 3.674659 4.024706 2.747008 0.000000 6.847360 5.782812 7.398212 4.644418 3.395208 5.413221 2.145188 3.877276 2.165235 6.356181 5.512936 1.087543 3.407852 6.771978 6.226168 2.696852 7.291497 6.569289 7.681667 7.385289 3.387049 3.387184 4.457872 4.457921 4.906401 4.579551 2.452408 4.961391 5.110803 0.000000 7.725431 4.911733 6.061485 4.644139 3.395246 5.496536 3.877132 2.145435 2.165069 6.849918 5.126884 3.407674 1.087495 5.127726 5.508663 2.696005 7.767300 6.300405 5.833837 7.531118 3.388314 3.384954 4.458678 4.456212 4.905939 5.368366 4.963973 2.427323 4.177054 4.317082 0.000000 4.482369 2.152554 3.324549 2.834507 3.609699 2.809052 4.963299 3.473913 5.857875 3.592379 2.908825 5.939396 4.765588 1.080635 3.240950 7.175072 4.314273 3.764411 2.240910 4.387053 8.016956 7.820328 9.313031 9.144418 9.818672 3.770455 5.453583 2.721589 2.957767 6.961737 5.100129 0.000000 3.907216 2.143586 2.132331 2.816723 3.444333 4.125870 4.116706 4.053065 5.581591 4.509311 5.227625 5.156670 5.106098 3.236947 1.081577 6.877040 5.882825 6.449901 3.182198 6.726126 7.167340 8.042670 8.534507 9.281781 9.498792 2.436610 4.209738 4.126900 5.395585 5.888120 5.810335 4.229973 0.000000 2.842205 5.261190 6.779080 4.684924 5.877927 3.372153 6.340485 6.830637 8.370793 2.164700 3.876609 7.613301 8.026127 5.431799 6.118689 9.727300 1.087157 3.394795 6.390287 2.145174 10.782811 10.126820 12.076704 11.494877 12.400707 4.705153 5.926170 6.849340 4.958744 8.146045 8.825093 5.179464 6.468104 0.000000 5.601599 5.416797 7.360827 4.635518 4.934144 3.367071 5.542917 5.158639 6.452800 3.875964 2.154475 6.274697 5.937945 5.193720 6.740050 7.531992 3.399895 1.086132 6.521061 2.153710 8.829749 7.480943 9.921032 8.742404 9.882272 5.409794 5.765567 5.089102 2.442324 6.962144 6.410827 4.342377 7.354444 4.288904 0.000000 5.688119 3.176091 2.142648 4.604190 5.391368 5.102485 6.717428 5.132122 7.464646 5.554086 5.577937 7.645225 6.298069 2.206488 3.156052 8.699135 6.414726 6.435544 1.080380 6.814192 9.188359 9.595640 10.467711 10.827046 11.223704 5.168366 7.188187 4.279220 5.616857 8.666410 6.446263 2.747480 4.171074 7.027250 7.050494 0.000000 4.844288 6.082106 7.860021 5.369953 6.179425 3.831537 6.692477 6.804221 8.223259 3.400356 3.399990 7.714205 7.811350 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2.482813 4.522539 4.344701 0.000000 4.436460 2.185232 3.370228 2.903632 3.673956 2.795957 4.952357 3.707808 6.008046 3.511045 2.975562 5.966832 4.983165 1.085928 3.282863 7.372004 4.237796 3.790895 2.272030 4.351710 7.994528 8.300920 9.344773 9.608883 10.084480 3.836909 5.367147 3.100120 3.111036 6.958940 5.384997 0.000000 4.113210 2.182434 2.169035 2.854391 3.496065 4.204528 4.461415 3.830567 5.714402 4.701875 5.356988 5.469704 4.970152 3.287800 1.087649 7.053541 6.084025 6.606896 3.245864 6.916463 7.457488 8.178456 8.828968 9.446170 9.742462 2.563079 4.726232 3.614456 5.453955 6.312959 5.554893 4.276585 0.000000 2.878125 5.277609 6.948440 4.747960 5.968638 3.460179 6.303770 7.066799 8.507784 2.172188 3.915536 7.599074 8.243679 5.446381 6.267770 9.900120 1.093664 3.443784 6.487760 2.187077 11.015909 10.297887 12.319284 11.681442 12.630043 4.767828 5.755691 7.169173 5.010714 8.064780 9.108455 5.072553 6.657074 0.000000 5.723567 5.484957 7.508206 4.749391 4.971351 3.454515 5.217601 5.523945 6.431247 3.893433 2.174177 5.947555 6.216519 5.290888 6.878325 7.520130 3.439566 1.094817 6.643049 2.179751 8.645498 7.713071 9.760737 8.945391 9.902152 5.510070 5.212720 5.748185 2.505658 6.465850 6.860613 4.404937 7.501932 4.353302 0.000000 5.821627 3.296207 2.177412 4.718060 5.454767 5.204314 6.863571 5.113257 7.568122 5.673896 5.715541 7.784984 6.298157 2.240017 3.218890 8.835402 6.531386 6.562168 1.087517 6.933881 9.076985 10.017326 10.401811 11.232753 11.413507 5.328453 7.377068 4.132366 5.761322 8.844080 6.390087 2.799039 4.239145 7.121097 7.178622 0.000000 4.948108 6.144792 8.040816 5.487089 6.271392 3.952850 6.514196 7.147859 8.305143 3.422371 3.441895 7.546889 8.099825 6.016173 7.421279 9.535440 2.173069 2.184458 7.258208 1.095019 10.709710 9.742332 11.900597 11.037950 12.057072 5.911314 6.149767 7.300528 4.349670 7.981120 8.863736 5.248220 7.981694 2.515891 2.520901 7.775891 0.000000 9.528488 6.766541 7.496303 6.473802 5.042117 7.524835 5.020420 4.057878 2.748821 8.876093 7.414793 4.054638 2.768928 7.296248 6.911930 2.182279 9.945209 8.649683 7.710438 9.840323 1.095860 3.436404 2.170736 3.915146 3.438424 6.903076 6.023732 4.543822 6.493001 4.554098 2.285460 7.580710 6.845157 10.957197 8.796902 8.363579 10.799277 0.000000 9.027298 7.536087 9.270167 6.455860 5.050449 6.809216 4.062637 5.031938 2.750460 7.988274 6.318155 2.773701 4.056633 8.227487 8.264904 2.182594 8.654227 7.121550 9.242429 8.260719 3.436743 1.096039 3.915201 2.170765 3.438441 6.790946 4.556413 6.035354 5.523475 2.296066 4.557884 8.126743 8.194251 9.626762 7.053696 10.082202 8.999890 4.347915 0.000000 11.893512 9.238680 9.961680 8.858374 7.371150 9.805373 7.108874 6.460401 4.707205 11.164977 9.542219 5.895361 5.089524 9.730807 9.400889 3.453919 12.151732 10.661980 10.150693 11.918221 2.173294 3.915230 1.095756 3.437179 2.179902 9.263625 8.021721 6.968738 8.560460 6.035097 4.556696 9.935525 9.294986 13.180748 10.652291 10.744615 12.807750 2.492636 5.010951 0.000000 11.492307 9.818062 11.357232 8.845292 7.377045 9.272046 6.463558 7.117181 4.708336 10.475702 8.728452 5.094022 5.895376 10.454743 10.433624 3.454233 11.125871 9.478776 11.364326 10.662622 3.915462 2.173686 3.437171 1.095808 2.179802 9.174934 6.979690 8.028302 7.864184 4.565483 6.035507 10.369774 10.321544 12.101798 9.284062 12.139167 11.345118 5.010948 2.492858 4.346216 0.000000 12.748971 10.537315 11.663257 9.847824 8.313516 10.545540 7.685014 7.687490 5.443098 11.856191 10.101732 6.299885 6.297307 11.097087 10.921761 3.951709 12.672054 11.028276 11.761040 12.286119 3.443696 3.443733 2.182742 2.182753 1.095555 10.218166 8.414909 8.412339 9.136574 6.051330 6.046836 11.144048 10.796622 13.690896 10.876726 12.434719 13.061010 4.342792 4.342853 2.515491 2.515379 0.000000 0.3767824 0.0999779 0.0874366 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14734 LenP2D= 45916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.23D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1416.30741255906 -1416.39625652479 -0.088843965732 -1416.58668382433 -0.190427299536 -1415.78503976914 0.801644055194 -1416.57804678524 -0.793007016103 -1416.67260809822 -0.094561312981 -1416.67361033126 -0.001002233036 -1416.67372303776 -0.000112706506 -1416.67376292641 -0.000039888646 -1416.67376809419 -0.000005167786 -1416.67391447237 -0.000146378177 -1416.67391512154 -0.000000649167 -1416.67391493712 0.000000184414 -1416.67391530813 -0.000000371006 -1416.67391532089 -0.000000012761 -1416.67391532164 -0.000000000748 -1416.67391532173 -0.000000000093 -1416.67391532179 -0.000000000057 -1416.67391532 18 1.412473066187e+03 -7.529862154439e+03 2.593523068264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 4160749568 MDV= 3245471024 LenX= 3245471024 LenY= 3245385319 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70534571e-01 2.15359066e+00 -2.80880436e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 7 7 6 6 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 1 1 1 1 0.014599624 -0.024790974 0.031252921 -0.036855874 0.084178088 0.036340091 0.013065538 -0.041702221 -0.005144424 0.020976390 -0.011049678 0.023563944 0.007881685 -0.001164253 -0.013193237 -0.045499460 -0.051940084 0.009815468 0.000123318 0.003556144 0.007342869 -0.006162277 -0.001111626 -0.010295706 0.005416042 -0.000576554 -0.000019209 0.012235750 0.030584518 -0.016386228 0.002469235 0.024959663 -0.021670234 0.003993443 0.005140211 0.010805908 0.003976548 -0.004489044 -0.008844035 0.014757351 -0.001690780 -0.043291619 -0.009364760 -0.018009315 0.036675212 -0.007580697 0.000346647 -0.000261142 0.014399223 0.006649709 0.005217942 -0.004690268 0.009238324 -0.011902423 0.018107874 -0.022455766 -0.033918188 0.004438757 0.007740937 -0.003005054 -0.004030496 -0.011414036 0.005087766 -0.001529124 0.011748615 -0.005490564 -0.006841178 -0.008025074 0.003362110 -0.005002375 0.008915466 -0.004384847 -0.013687199 0.001089734 -0.001166785 0.005331278 0.002439883 0.006511348 0.004883623 0.001398985 0.005036425 0.007495551 -0.004274204 -0.002182689 -0.007693316 -0.006139332 0.002383907 -0.005229599 0.001463945 0.002436670 -0.005080105 -0.001140495 -0.003129408 0.000589807 0.003530582 0.000920310 -0.001477788 0.001629925 0.003576225 0.004364544 -0.000542112 0.003711611 -0.001833017 0.004010179 -0.004680807 0.002610523 -0.003140866 -0.003872354 0.003932501 0.004723498 -0.000857875 0.004848760 -0.003442899 0.001757528 0.005544370 0.002758659 -0.000960058 -0.003875789 -0.005023719 0.002100850 -0.002754213 0.005512725 -0.002666658 -0.006854201 0.000506594 -0.000575560 0.084178088 0.015622704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1416.71450483162 -1416.71522476128 -0.000719929656 -1416.71522259787 0.000002163408 -1416.71522712218 -0.000004524312 -1416.71535095316 -0.000123830973 -1416.71535094670 0.000000006455 -1416.71535137045 -0.000000423752 -1416.71535173320 -0.000000362747 -1416.71535179640 -0.000000063195 -1416.71535179773 -0.000000001337 -1416.71535179799 -0.000000000255 -1416.71535179786 0.000000000126 -1416.71535180 12 1.410510021923e+03 -7.450241813005e+03 2.554917276749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 4160749568 MDV= 3245471024 LenX= 3245471024 LenY= 3245385319 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97490 1.00963 1.09032 0.92973 1.79920 1.79731 1.79088 0.22761 0.22772 0.22842 0.87773 0.85384 0.77000 0.89153 0.85596 0.75101 1.15926 0.83097 0.83479 0.69485 1.09125 0.98285 0.99960 0.36925 0.09674 0.09113 1.15987 0.83028 0.89359 0.76861 0.87074 1.11840 0.90261 0.25248 0.29176 0.00618 1.17430 0.81390 0.72184 0.73614 0.88292 0.79753 0.93789 0.06401 0.01470 0.18392 1.17438 0.81387 0.75149 0.42924 0.87990 0.85847 0.84994 -0.14647 -0.01608 -0.02342 1.17436 0.81386 0.75110 0.38239 0.87060 0.86630 0.85543 -0.21343 -0.02700 -0.04838 1.17436 0.81399 0.74785 0.56772 0.92395 0.84618 0.85008 0.07255 0.18113 0.21643 1.17437 0.81396 0.74843 0.58150 0.92405 0.85266 0.84142 0.06612 0.19776 0.19450 1.17437 0.81385 0.75466 0.46289 0.90701 0.84641 0.84360 -0.11014 0.01388 -0.05464 1.17449 0.81378 0.74044 0.76597 0.89453 0.85446 0.78165 0.08798 0.12947 0.11660 1.17439 0.81398 0.75367 0.56088 0.91423 0.86076 0.83837 0.20367 0.08028 0.15628 1.17437 0.81398 0.74874 0.57887 0.92255 0.84340 0.84861 0.10214 0.20748 0.16846 1.17437 0.81396 0.74900 0.57721 0.92129 0.84047 0.85173 0.09748 0.19147 0.19284 1.17435 0.81425 0.76112 0.43003 0.84292 0.95091 0.81432 0.22186 0.07259 0.08554 1.17437 0.81431 0.77671 0.40873 0.85657 0.79157 0.93821 0.19873 0.11682 0.12662 1.17437 0.81386 0.75472 0.44732 0.90310 0.91651 0.77882 -0.11726 -0.23288 0.22016 1.17438 0.81406 0.75411 0.52814 0.90969 0.85250 0.85465 0.17023 0.07136 0.11051 1.17440 0.81413 0.75410 0.53395 0.88186 0.86731 0.86084 0.04603 0.12406 0.19091 1.17438 0.81427 0.76073 0.50387 0.84012 0.88205 0.87916 0.24501 0.12342 0.12724 1.17443 0.81414 0.75658 0.54388 0.88655 0.87491 0.83924 0.06486 0.17145 0.10265 1.17438 0.81401 0.75139 0.56062 0.92051 0.92625 0.76499 0.06762 0.17436 0.24152 1.17438 0.81401 0.75116 0.55912 0.92345 0.92087 0.76767 0.08648 0.15336 0.24616 1.17442 0.81412 0.75487 0.52853 0.91948 0.92456 0.75973 0.03544 0.08176 0.24280 1.17442 0.81412 0.75475 0.52819 0.91603 0.92804 0.75983 0.01564 0.11026 0.23474 1.17442 0.81416 0.75585 0.53230 0.93653 0.90347 0.76106 0.14812 -0.01937 0.23394 0.50725 0.24687 0.51544 0.24697 0.51292 0.22239 0.51259 0.21939 0.51622 0.24232 0.51601 0.24182 0.51086 0.21016 0.51243 0.22944 0.51114 0.22956 0.51469 0.24852 0.51399 0.23397 0.51434 0.24672 0.51661 0.24271 0.51695 0.24545 0.51591 0.25639 0.51604 0.25733 0.51569 0.25313 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 38 39 40 41 42 Cl N N C C 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 H H H H -0.043641 -0.150697 -0.094519 -0.327158 0.428673 0.574755 -0.394235 -0.394759 0.348095 -0.359376 -0.356515 -0.408612 -0.409826 -0.167887 -0.202642 0.341282 -0.239622 -0.247603 -0.350252 -0.228679 -0.395653 -0.396669 -0.235721 -0.236031 -0.240472 0.245874 0.237591 0.264686 0.268020 0.241459 0.242172 0.278974 0.258128 0.259303 0.236789 0.252049 0.238940 0.240677 0.237603 0.227696 0.226623 0.231182 0.00000 -8.80843028e-01 2.12468966e+00 -4.50365540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2389 5.4004 -1.1447 5.9571 -144.5462 -158.2645 -148.4756 19.2449 -3.7934 1.0365 5.8825 -7.8357 1.9532 19.2449 -3.7934 1.0365 -213.4678 110.3110 -40.0763 -81.3776 83.4464 -47.5883 -2.5818 -9.8309 -32.6294 -17.6937 -11564.5115 -3263.9340 -977.2860 326.0651 -185.3821 361.0660 -76.3194 -257.9539 -61.3480 -2433.7920 -2381.6089 -579.4957 60.0364 -156.2504 -36.0068 0 -1416.7153518 5.788E-9 2.927E-5 4.3735117,-5.8256686,1.4521569,14.3081088,-2.8203364,0.7706431 C01 [X(C22H17Cl1N2)] -0.880843 2.1246897 -0.4503655 @ 0.000001700 -0.000021119 -0.000011976 0.000062481 -0.000049789 0.000128332 -0.000004922 0.000020857 0.000015659 -0.000078528 -0.000034583 -0.000045385 0.000006873 -0.000057628 -0.000045497 0.000071096 0.000078881 0.000017892 0.000033493 0.000030322 0.000027706 0.000039530 0.000035406 0.000026387 -0.000039580 0.000020086 0.000014866 -0.000032742 0.000009305 -0.000033877 -0.000013202 -0.000043753 0.000007241 -0.000040141 0.000002480 -0.000023191 -0.000031643 0.000002959 0.000012280 -0.000049425 0.000022710 -0.000049505 -0.000024589 0.000032847 -0.000130777 0.000062603 -0.000030008 -0.000006283 0.000003293 -0.000029474 0.000015776 -0.000002398 -0.000007277 -0.000001309 -0.000018168 -0.000020730 0.000073530 -0.000000250 0.000011049 -0.000016133 0.000024350 0.000018499 -0.000001860 -0.000000420 0.000000071 0.000010676 -0.000001906 -0.000009780 0.000005795 0.000004301 0.000014744 -0.000000395 -0.000012621 0.000005140 0.000004546 -0.000001064 -0.000005934 0.000006758 -0.000005216 -0.000000415 -0.000010410 0.000015906 -0.000015920 -0.000002394 -0.000001596 0.000005637 -0.000002786 0.000019383 -0.000000852 0.000011410 -0.000003692 0.000000021 0.000006787 0.000008787 0.000008412 0.000002903 0.000020033 -0.000011947 0.000001941 0.000001913 0.000007204 -0.000005682 0.000007714 0.000004373 -0.000008820 -0.000002181 0.000004205 0.000002844 -0.000005019 -0.000002159 0.000000792 -0.000007963 -0.000007231 -0.000000115 -0.000002308 0.000005670 -0.000006002 -0.000002887 0.000004776 -0.000002728 -0.000001857 -0.000000524 0.000006658 0.000000861 0.000003468 0.000004347 327.70179999999976 Gaussian 09 GINC-KIMIK2125 CBGUSER 000071742 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.70179999999976 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7329.inp" -scrdir="/scratch/" chk=000071742-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 000071742 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 35 14 14 12 12 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 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 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 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| 0.000196 0.000050 0.073598 0.026560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.804895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.0991301723 292 680 292 90 90 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 42 42 42 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 0 0 0 0 0 327.70179999999976 0.000000 3.481187 0.000000 4.879479 2.269909 0.000000 3.145017 1.484549 3.691851 0.000000 4.587078 2.509874 4.439695 1.535042 0.000000 2.818261 2.478968 4.688086 1.534477 2.566543 0.000000 5.086817 3.802202 5.744164 2.543363 1.417867 3.217688 0.000000 5.728693 2.891624 4.319951 2.588021 1.414109 3.608956 2.433574 0.000000 7.366308 5.181707 6.654688 4.404864 2.870426 5.203005 2.464725 2.469612 0.000000 1.830618 3.246405 5.180559 2.575995 3.850815 1.416252 4.349326 4.961973 6.526851 0.000000 4.119037 3.431043 5.595291 2.576110 2.957023 1.418583 3.454118 3.714775 5.030983 2.417138 0.000000 6.492520 4.952575 6.711510 3.849447 2.457959 4.515181 1.407478 2.815425 1.423363 5.702751 4.476988 0.000000 7.008001 4.294350 5.543787 3.879062 2.453525 4.801668 2.807829 1.411059 1.420705 6.183153 4.679888 2.432319 0.000000 4.199280 1.403591 2.303645 2.592719 3.449508 3.001711 4.814753 3.461556 5.890549 3.693534 3.568285 5.861585 4.813505 0.000000 4.008657 1.394394 1.347331 2.557047 3.350074 3.759336 4.553771 3.535480 5.738983 4.322829 4.807569 5.601755 4.812305 2.247699 0.000000 8.833593 6.635148 7.970832 5.896181 4.361812 6.650646 3.833580 3.837894 1.491389 7.971721 6.359541 2.539539 2.537720 7.283160 7.120649 0.000000 2.775172 4.512197 6.369935 3.884370 5.010504 2.478050 5.381482 6.069080 7.498300 1.407396 2.822004 6.648706 7.216853 4.680540 5.639485 8.883877 0.000000 4.628759 4.642942 6.711541 3.878947 4.349191 2.468360 4.676573 5.084242 6.222298 2.798638 1.411066 5.618482 5.961081 4.574026 6.019832 7.452598 2.445918 0.000000 4.960788 2.231800 1.406212 3.683823 4.468462 4.313156 5.862670 4.262209 6.725730 4.848733 4.964720 6.838185 5.529560 1.396744 2.186518 8.053197 5.849453 5.941454 0.000000 4.098500 5.086346 7.050162 4.392106 5.207748 2.857844 5.514519 6.115286 7.362738 2.430059 2.445824 6.608992 7.117656 5.052420 6.372494 8.650029 1.413115 1.413282 6.332927 0.000000 9.769890 7.242964 8.230082 6.743933 5.235147 7.655897 4.950418 4.423468 2.535256 9.006831 7.425525 3.770118 3.038354 7.812706 7.535659 1.422578 9.993305 8.577576 8.381195 9.797354 0.000000 9.495242 7.659112 9.188966 6.733928 5.239480 7.273956 4.424185 4.958155 2.536036 8.529476 6.842668 3.042113 3.769863 8.322808 8.262770 1.422537 9.299271 7.761481 9.215654 8.950319 2.440274 0.000000 11.140350 8.652443 9.596604 8.134835 6.616051 9.000466 6.231401 5.821242 3.833121 10.349209 8.695587 4.956386 4.423750 9.194738 8.930363 2.465857 11.291812 9.780055 9.744215 11.029529 1.410960 2.819523 0.000000 10.900146 9.004124 10.431340 8.126683 6.619638 8.677949 5.821827 6.237815 3.833805 9.936470 8.203574 4.427478 4.955468 9.632602 9.552389 2.466011 10.682335 9.072798 10.471435 10.284386 2.819694 1.411095 2.442018 0.000000 11.661044 9.451373 10.620925 8.752282 7.217962 9.460990 6.605412 6.608168 4.347543 10.774358 9.046370 5.229196 5.226680 10.029025 9.856124 2.856155 11.610880 10.008600 10.715635 11.256705 2.450193 2.450152 1.414331 1.414294 0.000000 2.666750 2.073475 3.947467 1.108234 2.150037 2.139277 2.728733 3.338087 4.842889 2.692504 3.386061 4.082765 4.513176 3.377416 2.659133 6.303942 4.073871 4.563715 4.257073 4.838526 7.163313 7.097202 8.537407 8.481951 9.129792 0.000000 4.600035 4.153230 6.183248 2.729546 2.179986 3.122967 1.097263 3.430272 3.452616 3.968416 3.522857 2.168957 3.905035 5.250553 4.911630 4.707239 4.932686 4.575368 6.343291 5.187977 5.890379 5.088607 7.110141 6.460955 7.361633 2.591151 0.000000 5.798593 2.533464 3.566805 2.809391 2.178106 3.814630 3.430966 1.095262 3.454307 5.096853 3.969645 3.910613 2.171169 2.762104 3.079586 4.707858 6.199243 5.295922 3.373447 6.277986 5.081703 5.896133 6.453954 7.113775 7.359586 3.654348 4.342326 0.000000 4.982956 3.570123 5.661546 2.761603 2.578167 2.165732 3.087767 3.022400 4.186922 3.409075 1.095299 3.855025 3.800690 3.676978 4.903563 5.450553 3.917225 2.177721 5.030439 3.439339 6.479789 5.966858 7.724292 7.299583 8.089516 3.704156 3.461020 3.356311 0.000000 7.061522 5.915104 7.706148 4.708962 3.443304 5.246161 2.165982 3.910559 2.183197 6.310555 5.182537 1.095689 3.430160 6.877747 6.542054 2.756006 7.167137 6.184381 7.878176 7.108575 4.060247 2.777334 5.033332 4.068683 5.044161 4.789172 2.483794 5.005693 4.637904 0.000000 7.894105 4.915889 5.834358 4.752270 3.437734 5.668031 3.903254 2.166215 2.180362 7.060627 5.464570 3.430509 1.095724 5.221468 5.322142 2.753354 8.069685 6.698163 5.762524 7.907868 2.769853 4.060463 4.061585 5.032162 5.039812 5.444526 5.000508 2.482813 4.522539 4.344701 0.000000 4.436460 2.185232 3.370228 2.903632 3.673956 2.795957 4.952358 3.707809 6.008046 3.511046 2.975563 5.966832 4.983165 1.085928 3.282864 7.372004 4.237796 3.790896 2.272030 4.351710 7.994529 8.300921 9.344773 9.608883 10.084481 3.836909 5.367148 3.100120 3.111036 6.958941 5.384998 0.000000 4.113210 2.182434 2.169035 2.854391 3.496065 4.204528 4.461415 3.830566 5.714401 4.701875 5.356987 5.469703 4.970152 3.287800 1.087648 7.053540 6.084025 6.606896 3.245864 6.916462 7.457488 8.178456 8.828967 9.446170 9.742462 2.563078 4.726232 3.614455 5.453955 6.312959 5.554892 4.276585 0.000000 2.878125 5.277609 6.948440 4.747959 5.968637 3.460179 6.303770 7.066799 8.507783 2.172188 3.915536 7.599074 8.243679 5.446382 6.267770 9.900119 1.093664 3.443784 6.487760 2.187077 11.015909 10.297887 12.319283 11.681442 12.630043 4.767828 5.755691 7.169173 5.010714 8.064780 9.108455 5.072553 6.657073 0.000000 5.723567 5.484957 7.508206 4.749390 4.971350 3.454515 5.217600 5.523945 6.431247 3.893433 2.174177 5.947554 6.216519 5.290888 6.878326 7.520130 3.439566 1.094817 6.643050 2.179752 8.645498 7.713070 9.760737 8.945390 9.902152 5.510070 5.212720 5.748185 2.505658 6.465850 6.860613 4.404937 7.501931 4.353302 0.000000 5.821627 3.296207 2.177412 4.718060 5.454767 5.204313 6.863571 5.113257 7.568122 5.673896 5.715541 7.784984 6.298158 2.240016 3.218890 8.835402 6.531385 6.562168 1.087517 6.933881 9.076985 10.017326 10.401811 11.232753 11.413508 5.328452 7.377068 4.132366 5.761321 8.844080 6.390088 2.799038 4.239145 7.121096 7.178622 0.000000 4.948108 6.144792 8.040816 5.487089 6.271392 3.952850 6.514196 7.147859 8.305143 3.422371 3.441896 7.546889 8.099825 6.016174 7.421280 9.535440 2.173069 2.184457 7.258208 1.095019 10.709710 9.742332 11.900597 11.037949 12.057072 5.911314 6.149767 7.300528 4.349670 7.981120 8.863737 5.248221 7.981694 2.515891 2.520901 7.775891 0.000000 9.528488 6.766541 7.496303 6.473802 5.042118 7.524836 5.020421 4.057878 2.748822 8.876093 7.414793 4.054638 2.768928 7.296248 6.911930 2.182280 9.945209 8.649684 7.710438 9.840323 1.095860 3.436404 2.170736 3.915147 3.438425 6.903076 6.023733 4.543822 6.493001 4.554098 2.285460 7.580711 6.845157 10.957197 8.796901 8.363579 10.799278 0.000000 9.027298 7.536086 9.270166 6.455859 5.050448 6.809216 4.062637 5.031937 2.750460 7.988274 6.318155 2.773701 4.056632 8.227487 8.264903 2.182593 8.654227 7.121550 9.242429 8.260718 3.436743 1.096039 3.915201 2.170765 3.438442 6.790946 4.556413 6.035353 5.523475 2.296066 4.557883 8.126743 8.194250 9.626761 7.053695 10.082201 8.999889 4.347915 0.000000 11.893511 9.238679 9.961680 8.858373 7.371150 9.805373 7.108874 6.460400 4.707204 11.164976 9.542218 5.895361 5.089523 9.730807 9.400888 3.453919 12.151731 10.661980 10.150693 11.918221 2.173293 3.915229 1.095755 3.437179 2.179902 9.263625 8.021720 6.968737 8.560460 6.035096 4.556695 9.935525 9.294985 13.180747 10.652290 10.744615 12.807749 2.492636 5.010950 0.000000 11.492306 9.818061 11.357232 8.845292 7.377045 9.272046 6.463558 7.117181 4.708335 10.475701 8.728452 5.094022 5.895375 10.454743 10.433624 3.454233 11.125871 9.478776 11.364326 10.662622 3.915462 2.173686 3.437171 1.095807 2.179802 9.174934 6.979689 8.028302 7.864184 4.565482 6.035506 10.369774 10.321543 12.101798 9.284062 12.139167 11.345118 5.010948 2.492858 4.346215 0.000000 12.748972 10.537315 11.663257 9.847824 8.313517 10.545540 7.685014 7.687491 5.443099 11.856191 10.101732 6.299885 6.297307 11.097087 10.921761 3.951710 12.672054 11.028276 11.761041 12.286119 3.443697 3.443733 2.182743 2.182754 1.095555 10.218166 8.414910 8.412339 9.136574 6.051330 6.046836 11.144048 10.796622 13.690896 10.876726 12.434720 13.061010 4.342793 4.342854 2.515491 2.515379 0.000000 C22H17ClN2 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 0 0 0 0 0 327.70179999999976 0.3767824 0.0999779 0.0874366 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= 17766 NPrTT= 90675 LenC2= 14734 LenP2D= 45916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.23D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1416.39279461326 -1416.44149008670 -0.048695473438 -1416.60296172105 -0.161471634351 -1416.05917322428 0.543788496768 -1416.66365031404 -0.604477089761 -1416.71266446966 -0.049014155617 -1416.71511002186 -0.002445552203 -1416.71528309776 -0.000173075894 -1416.71529817401 -0.000015076254 -1416.71530348427 -0.000005310264 -1416.71538236090 -0.000078876622 -1416.71538267288 -0.000000311987 -1416.71538256792 0.000000104959 -1416.71538292858 -0.000000360659 -1416.71538294263 -0.000000014043 -1416.71538294286 -0.000000000232 -1416.71538294310 -0.000000000247 -1416.71538294311 -0.000000000005 -1416.71538294 18 1.410509954832e+03 -7.450241826233e+03 2.554917358285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855757. IVT= 278994 IEndB= 278994 NGot= 4160749568 MDV= 3245470544 LenX= 3245470544 LenY= 3245384839 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589368. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.87D+02 1.56D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.13D+02 2.05D+00. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 6.93D-01 7.40D-02. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.54D-04 1.82D-03. 101 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.12D-07 3.22D-05. 20 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.24D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.42D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.509 1.966 249.159 -11.621 -2.726 175.603 586.076 7.099 496.312 -45.585 0.431 357.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3760.600S Thu Jun 8 09:56:55 2017 -100.71556 -14.05829 -13.98031 -9.98246 -9.97671 -9.94797 -9.94355 -9.93415 -9.93263 -9.93009 -9.92988 -9.92830 -9.92735 -9.92675 -9.92461 -9.91823 -9.91669 -9.91563 -9.91523 -9.91326 -9.91292 -9.91248 -9.91220 -9.91164 -9.90978 -9.19452 -7.02015 -7.00667 -7.00623 -0.93475 -0.83436 -0.81152 -0.79655 -0.77769 -0.77306 -0.73328 -0.70898 -0.68876 -0.68704 -0.67973 -0.67928 -0.66599 -0.63517 -0.57837 -0.57114 -0.56132 -0.55820 -0.54331 -0.53471 -0.52845 -0.51449 -0.49125 -0.48667 -0.47182 -0.45727 -0.43897 -0.42988 -0.42516 -0.41590 -0.40659 -0.40225 -0.39884 -0.39752 -0.39306 -0.38604 -0.38371 -0.37902 -0.37577 -0.36493 -0.36087 -0.35375 -0.34445 -0.34060 -0.33469 -0.32686 -0.32045 -0.31688 -0.30635 -0.30270 -0.29945 -0.28120 -0.26014 -0.25109 -0.23937 -0.23757 -0.23420 -0.23273 -0.21025 -0.20602 -0.20105 -0.07305 -0.06596 -0.06362 -0.04932 -0.04248 -0.02984 -0.01775 -0.01487 0.02260 0.06185 0.07008 0.07999 0.08745 0.09523 0.10069 0.10431 0.10792 0.11445 0.11635 0.12387 0.12602 0.12844 0.12892 0.13590 0.13745 0.13873 0.14335 0.15298 0.15685 0.16937 0.17365 0.17554 0.18345 0.19108 0.19560 0.20293 0.20792 0.20885 0.21163 0.21660 0.22502 0.23949 0.23978 0.24619 0.25243 0.25746 0.26002 0.27218 0.27407 0.27997 0.28227 0.29196 0.29550 0.30073 0.30487 0.31294 0.31512 0.31984 0.32379 0.33169 0.33591 0.34086 0.34189 0.34534 0.34778 0.35132 0.35513 0.36062 0.36368 0.36781 0.37196 0.37604 0.37892 0.38245 0.38564 0.38789 0.39149 0.40007 0.40502 0.40880 0.41006 0.41679 0.42014 0.42745 0.43252 0.43381 0.43992 0.45036 0.45150 0.45523 0.46122 0.46900 0.47777 0.48795 0.49100 0.49276 0.50038 0.51612 0.52123 0.52522 0.54373 0.54745 0.55512 0.56597 0.58857 0.59493 0.59818 0.60041 0.61102 0.61370 0.61698 0.62667 0.63255 0.63756 0.65032 0.65290 0.66628 0.67358 0.69424 0.70521 0.71344 0.72315 0.72630 0.74491 0.76015 0.77151 0.77835 0.79099 0.80559 0.83192 0.83883 0.84936 0.86396 0.88400 0.90054 0.91105 0.92007 0.92443 0.92645 0.94998 0.95466 0.98126 0.98315 0.99549 1.01169 1.01852 1.03375 1.04785 1.05984 1.06705 1.08870 1.11070 1.11542 1.13085 1.14320 1.15840 1.16673 1.19482 1.20668 1.21988 1.24550 1.25195 1.25531 1.29229 1.31082 1.31553 1.38381 1.41465 1.46699 1.47767 1.48100 1.50379 1.53474 5.87680 5.90471 5.92902 8.85894 22.26120 22.33174 22.41368 22.44449 22.48022 22.51926 22.54355 22.54872 22.55562 22.57145 22.60364 22.62741 22.64429 22.65287 22.67017 22.67345 22.68796 22.71235 22.72975 22.76387 22.76711 22.79188 31.48096 31.52513 217.76809 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 38 39 40 41 42 Cl N N C C 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 H H H H -0.043634 -0.150710 -0.094522 -0.327232 0.428790 0.574894 -0.394311 -0.394654 0.348026 -0.359560 -0.356595 -0.408628 -0.409742 -0.167829 -0.202642 0.341314 -0.239534 -0.247598 -0.350263 -0.228699 -0.395705 -0.396668 -0.235715 -0.236032 -0.240489 0.245878 0.237594 0.264641 0.267998 0.241452 0.242169 0.278949 0.258142 0.259300 0.236800 0.252049 0.238956 0.240693 0.237610 0.227694 0.226624 0.231189 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 24 25 Cl N N C C C C C C C C C C C C C C C C C C C C C C -0.043634 -0.150710 -0.094522 -0.081354 0.428790 0.574894 -0.156717 -0.130013 0.348026 -0.359560 -0.088597 -0.167176 -0.167573 0.111120 0.055499 0.341314 0.019766 -0.010798 -0.098214 0.010258 -0.155012 -0.159058 -0.008020 -0.009408 -0.009300 0.00000 -8.93805334e-01 -2.10234217e+00 5.23933970e-01 3.59508546e+02 1.96616857e+00 2.49158703e+02 -1.16207055e+01 -2.72586717e+00 1.75603282e+02 -0.0007 -0.0004 0.0003 1.5447 3.9139 7.2229 20.7647 27.5829 29.7285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5310 27.1997 29.7117 48.3918 53.7358 63.9931 75.1404 96.3353 107.0484 141.7676 151.5029 197.7037 232.9474 246.5210 277.3898 293.1817 325.0373 358.7946 389.8583 404.1190 407.4147 411.9441 426.0010 451.5753 491.2771 520.4209 555.6002 595.6039 614.3156 628.4777 632.9374 639.0386 655.2194 679.0682 702.6752 712.7879 722.9634 737.0434 744.1670 759.0864 769.8487 779.4113 809.1876 815.3263 843.8716 850.9732 852.0473 864.1529 866.3677 879.3196 883.8985 921.9166 958.6438 965.1031 974.6343 980.2360 989.1556 993.0730 995.1967 996.0803 1005.5320 1016.6507 1019.0977 1039.0811 1041.3839 1053.8804 1086.0981 1106.6208 1122.8810 1130.6032 1172.7021 1174.1561 1182.4301 1191.9753 1203.8290 1208.9790 1216.0037 1236.9273 1257.4720 1267.7888 1290.3495 1291.3522 1307.3742 1318.5143 1330.6418 1353.7612 1373.5750 1377.9284 1384.4323 1413.2902 1426.5334 1438.7084 1449.3231 1460.2971 1469.1024 1477.4027 1517.4735 1569.2279 1576.4399 1589.7668 1602.3834 1613.5307 1623.2973 2999.7160 3116.6530 3123.5851 3127.7452 3133.6261 3136.3165 3140.8963 3146.3092 3147.2634 3149.9146 3155.8817 3162.9609 3165.8550 3176.9888 3226.4399 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