Gaussian 09 GINC-KIMIK2020 CBGUSER 000052867 EM64L-G09RevD.01 18-May-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 339.13339999999977 0 1 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11274.inp" -scrdir="/scratch/" chk=000052867.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052867 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 19 20 9 11 10 12 6 7 25 26 8 27 28 9 29 30 10 31 32 33 34 35 36 13 37 14 38 15 17 16 18 19 39 20 40 21 41 22 42 23 24 23 43 24 44 45 46 1.7211 1.721 1.4639 1.2881 1.464 1.2882 1.5305 1.5315 1.0965 1.0941 1.5315 1.0939 1.0966 1.5248 1.0969 1.0965 1.5247 1.0969 1.0964 1.0952 1.0982 1.098 1.0954 1.4728 1.1058 1.4727 1.1057 1.3858 1.3857 1.3858 1.3856 1.3949 1.0869 1.3947 1.087 1.3949 1.0863 1.3949 1.0863 1.3948 1.3949 1.3948 1.0862 1.3948 1.0861 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 9 10 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 4 4 4 8 8 35 3 3 13 4 4 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 1 1 15 2 2 16 17 17 23 18 18 24 19 19 21 20 20 22 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 11 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 37 14 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 15 23 23 16 24 24 23 43 43 24 44 44 21 45 45 22 46 46 112.9058 112.9024 111.2578 109.807 111.3871 108.8778 108.395 106.9875 111.2326 111.5832 109.6861 108.3868 108.8271 106.9939 112.4978 108.6831 109.6235 109.695 109.1966 106.9923 112.5103 108.5865 109.7525 109.5496 109.3084 106.978 109.9613 111.5998 109.2068 111.6803 107.5914 106.6402 110.0139 109.3509 111.4216 107.7001 111.4486 106.7652 122.0379 121.4386 116.5235 122.0331 121.4403 116.5267 119.361 119.3041 121.3349 119.3676 119.3039 121.3285 119.3317 121.3715 119.2966 119.3366 121.3658 119.2975 119.3245 121.3545 119.3209 119.3317 121.3558 119.3125 120.0296 119.9699 120.0005 120.0331 119.9662 120.0007 120.0109 119.9927 119.9962 120.0024 119.9955 120.002 119.9975 120.8136 119.1889 120.0002 120.806 119.1937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 11 11 11 9 9 12 12 12 10 10 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 4 4 38 38 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 1 1 15 15 2 2 16 16 17 17 43 43 18 18 44 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 33 34 13 37 8 35 36 14 38 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 36 15 17 15 17 16 18 16 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 1 23 1 23 2 24 2 24 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 -179.9321 55.5596 -62.0905 -179.9545 0.0217 -179.6366 -61.5458 56.2417 -179.9573 0.0022 -178.3705 60.457 -57.9253 -57.7654 -178.9379 62.6798 60.5648 -60.6078 -178.99 -57.6128 -179.289 64.0899 -178.7634 59.5604 -57.0607 65.1893 -56.4869 -173.108 -59.422 179.1442 62.5235 63.604 -57.8298 -174.4506 179.6273 58.1936 -58.4272 -60.7948 63.6671 -179.6327 60.3042 -175.234 -58.5337 177.2601 -58.2781 58.4222 -59.7984 -178.9039 64.3077 61.0848 -58.0207 -174.8092 178.0048 58.8992 -57.8892 0.1423 -179.9057 -179.8351 0.117 0.1308 -179.9183 -179.8306 0.1202 179.9484 0.0867 -0.0027 -179.8643 -179.9508 -0.0541 0.0003 179.897 179.9489 0.0913 -0.0009 -179.8585 -179.9555 -0.0551 -0.0056 179.8948 179.9821 0.0025 -0.1534 179.8671 179.9805 0.0082 -0.159 179.8687 0.0022 179.8901 -179.8966 -0.0087 0.005 179.8996 -179.8975 -0.0029 -179.9796 0.103 0.0 -179.9174 -179.9812 0.1113 -0.0088 -179.9164 -0.0024 179.9164 -179.8903 0.0284 0.0022 179.9112 -179.8924 0.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 16737 LenP2D= 51125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.33D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00345 0.00354 0.00400 0.00442 0.00733 0.00986 0.01118 0.01279 0.01806 0.01913 0.02060 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02170 0.02178 0.02181 0.02205 0.02212 0.02218 0.02223 0.02261 0.02323 0.02824 0.03400 0.03429 0.03659 0.03924 0.04262 0.04333 0.04738 0.04804 0.04833 0.04940 0.04956 0.05059 0.06034 0.06149 0.08533 0.08550 0.08602 0.08637 0.09099 0.11146 0.11357 0.12287 0.12369 0.12395 0.12920 0.13611 0.13799 0.14990 0.15954 0.15990 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16033 0.19623 0.21776 0.21925 0.21981 0.22000 0.22006 0.22105 0.22180 0.22849 0.23030 0.23483 0.23490 0.23530 0.24791 0.24968 0.24990 0.24999 0.25030 0.26275 0.26569 0.29291 0.29497 0.29831 0.30166 0.30632 0.33054 0.33070 0.33456 0.33864 0.33922 0.34028 0.34053 0.34063 0.34083 0.34087 0.34202 0.34218 0.34303 0.34358 0.34649 0.35163 0.35166 0.35170 0.35212 0.35234 0.35244 0.35260 0.35408 0.35427 0.35485 0.36442 0.39172 0.42431 0.42484 0.42959 0.43057 0.46349 0.46481 0.46485 0.46499 0.47396 0.47653 0.47856 0.51818 0.70610 0.73507 0.90049 RFO step: Lambda=-8.63594543D-08. 1 2 3 0.00246829 0.00000258 0.00000000 0.00000071 0.00000009 0.00000009 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 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D111 3.45223 3.45229 2.78897 2.46342 2.78881 2.46342 2.92590 2.92310 2.09630 2.09418 2.92305 2.09419 2.09631 2.92568 2.09151 2.09552 2.92587 2.09151 2.09553 2.10704 2.09501 2.09495 2.10705 2.79967 2.10551 2.79964 2.10552 2.68847 2.68319 2.68849 2.68317 2.64779 2.06686 2.64778 2.06686 2.66917 2.07222 2.66917 2.07221 2.66890 2.66891 2.67115 2.06972 2.67114 2.06972 2.06703 2.06703 2.08578 2.08570 1.98665 1.89222 1.93141 1.89308 1.90085 1.85464 1.98674 1.93133 1.89219 1.90099 1.89297 1.85460 1.99611 1.91310 1.91043 1.87702 1.89123 1.87177 1.99613 1.91314 1.91047 1.87705 1.89109 1.87178 1.92723 1.97094 1.86491 1.93419 1.88465 1.87792 1.92713 1.86507 1.97098 1.88458 1.93400 1.87809 2.12945 2.13684 2.01684 2.12953 2.13672 2.01686 2.10358 2.09186 2.08771 2.10365 2.09179 2.08772 2.07376 2.07297 2.13645 2.07374 2.07299 2.13645 2.09971 2.08686 2.09657 2.09972 2.08690 2.09652 2.07805 2.06757 2.13757 2.07807 2.06752 2.13760 2.10262 2.09857 2.08199 2.10261 2.09855 2.08201 2.06498 2.10353 2.11467 2.06497 2.10352 2.11469 2.27813 0.10168 -1.95964 3.11458 -0.01488 2.27335 -1.96448 0.09718 3.11447 -0.01360 -2.99371 1.14189 -0.88553 -0.88543 -3.03302 1.22274 1.14209 -1.00549 -3.03292 -1.21028 2.96375 0.91532 2.96511 0.85595 -1.19247 0.95372 -1.15544 3.07932 -1.20928 2.96466 0.91618 0.95479 -1.15446 3.08024 2.96616 0.85692 -1.19156 -1.21123 0.98607 3.03878 0.91780 3.11509 -1.11538 2.93587 -1.15002 0.90270 -1.21090 3.03902 0.98624 0.91821 -1.11506 3.11535 2.93624 0.90297 -1.14980 0.06463 -3.06840 -3.08831 0.06184 0.06477 -3.06834 -3.08948 0.06060 -3.13538 0.00192 -0.00233 3.13498 3.13046 -0.00030 -0.00266 -3.13342 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0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00129 -0.00127 -0.00133 0.00022 0.00051 0.00052 0.00050 0.00048 0.00010 0.00000 0.00103 0.00113 0.00109 0.00106 0.00116 0.00113 0.00107 0.00117 0.00114 0.00072 0.00073 0.00072 0.00066 0.00067 0.00067 0.00061 0.00062 0.00062 0.00039 0.00039 0.00042 0.00028 0.00027 0.00030 0.00032 0.00031 0.00035 -0.00016 -0.00012 -0.00005 -0.00021 -0.00016 -0.00009 -0.00019 -0.00014 -0.00007 -0.00009 -0.00003 -0.00005 -0.00015 -0.00009 -0.00010 -0.00012 -0.00006 -0.00008 -0.00037 -0.00021 -0.00064 -0.00049 -0.00031 -0.00021 -0.00022 -0.00012 0.00007 0.00019 -0.00009 0.00004 -0.00006 -0.00003 0.00009 0.00012 0.00003 0.00015 -0.00007 0.00005 -0.00006 0.00003 0.00004 0.00013 0.00001 0.00002 -0.00012 -0.00012 0.00003 0.00003 -0.00009 -0.00010 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00004 -0.00007 -0.00006 0.00006 0.00010 0.00005 0.00010 0.00003 0.00007 0.00003 0.00007 -0.00004 -0.00009 -0.00006 -0.00011 -0.00006 -0.00010 -0.00007 -0.00011 0.00005 0.00002 -0.00009 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00008 0.00002 0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00005 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00016 0.00018 -0.00002 0.00010 -0.00017 0.00002 0.00003 0.00004 -0.00002 -0.00014 0.00010 -0.00004 0.00006 0.00006 -0.00004 0.00001 0.00005 0.00005 -0.00007 0.00000 -0.00005 -0.00002 0.00003 0.00006 -0.00002 0.00000 -0.00011 0.00000 0.00013 -0.00010 0.00003 0.00007 -0.00004 0.00004 -0.00002 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00136 -0.00114 -0.00131 -0.00014 0.00037 0.00074 0.00082 0.00081 0.00044 -0.00042 0.00125 0.00143 0.00138 0.00134 0.00152 0.00147 0.00136 0.00153 0.00149 0.00083 0.00079 0.00075 0.00070 0.00065 0.00061 0.00062 0.00058 0.00053 0.00046 0.00042 0.00042 0.00022 0.00019 0.00019 0.00030 0.00027 0.00027 0.00002 -0.00013 -0.00009 0.00005 -0.00011 -0.00006 0.00004 -0.00012 -0.00007 0.00004 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 0.00005 -0.00002 -0.00002 -0.00026 -0.00040 -0.00074 -0.00088 -0.00084 -0.00094 -0.00003 -0.00013 -0.00026 -0.00007 -0.00012 0.00006 0.00035 0.00037 0.00021 0.00024 -0.00019 -0.00004 -0.00009 0.00006 0.00023 0.00031 0.00012 0.00021 -0.00003 -0.00005 -0.00023 -0.00025 -0.00003 -0.00003 -0.00018 -0.00019 -0.00012 -0.00011 -0.00015 -0.00013 -0.00004 -0.00006 -0.00013 -0.00015 0.00012 0.00020 0.00014 0.00022 0.00011 0.00016 0.00012 0.00017 -0.00005 -0.00013 -0.00007 -0.00015 -0.00008 -0.00013 -0.00006 -0.00011 3.45228 3.45231 2.78888 2.46341 2.78880 2.46342 2.92594 2.92303 2.09633 2.09418 2.92302 2.09418 2.09634 2.92576 2.09152 2.09557 2.92585 2.09153 2.09556 2.10706 2.09500 2.09497 2.10707 2.79967 2.10552 2.79964 2.10552 2.68852 2.68319 2.68853 2.68318 2.64781 2.06687 2.64780 2.06687 2.66919 2.07221 2.66919 2.07221 2.66893 2.66893 2.67116 2.06972 2.67115 2.06973 2.06705 2.06704 2.08593 2.08588 1.98664 1.89232 1.93124 1.89310 1.90087 1.85468 1.98672 1.93119 1.89229 1.90095 1.89303 1.85466 1.99607 1.91312 1.91048 1.87707 1.89116 1.87177 1.99609 1.91312 1.91050 1.87711 1.89107 1.87177 1.92712 1.97094 1.86504 1.93409 1.88468 1.87798 1.92709 1.86511 1.97096 1.88464 1.93399 1.87806 2.12945 2.13684 2.01684 2.12950 2.13676 2.01686 2.10363 2.09184 2.08769 2.10366 2.09180 2.08769 2.07377 2.07294 2.13647 2.07376 2.07295 2.13647 2.09974 2.08686 2.09654 2.09974 2.08689 2.09651 2.07806 2.06755 2.13757 2.07807 2.06753 2.13758 2.10261 2.09857 2.08199 2.10262 2.09856 2.08200 2.06498 2.10353 2.11467 2.06497 2.10352 2.11468 2.27677 0.10053 -1.96095 3.11445 -0.01450 2.27409 -1.96365 0.09799 3.11491 -0.01402 -2.99246 1.14332 -0.88414 -0.88409 -3.03150 1.22422 1.14345 -1.00396 -3.03143 -1.20944 2.96454 0.91607 2.96581 0.85661 -1.19186 0.95434 -1.15487 3.07985 -1.20882 2.96508 0.91660 0.95501 -1.15427 3.08044 2.96647 0.85719 -1.19129 -1.21120 0.98594 3.03870 0.91784 3.11498 -1.11544 2.93591 -1.15013 0.90263 -1.21086 3.03899 0.98621 0.91824 -1.11510 3.11531 2.93629 0.90295 -1.14983 0.06437 -3.06881 -3.08905 0.06096 0.06394 -3.06928 -3.08951 0.06046 -3.13564 0.00185 -0.00245 3.13504 3.13080 0.00007 -0.00245 -3.13318 -3.13570 0.00184 -0.00246 3.13508 3.13091 0.00009 -0.00239 -3.13320 -3.13897 0.00433 0.00688 -3.13301 -3.13899 0.00430 0.00682 -3.13308 0.00566 -3.13075 3.13633 -0.00008 0.00558 -3.13077 3.13633 -0.00002 -3.14109 -0.00270 -0.00120 3.13719 -3.14109 -0.00269 -0.00119 3.13722 -0.00383 3.14098 3.13262 -0.00575 -0.00379 3.14101 3.13261 -0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.008313 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344508e-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 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 19 20 9 11 10 12 6 7 25 26 8 27 28 9 29 30 10 31 32 33 34 35 36 13 37 14 38 15 17 16 18 19 39 20 40 21 41 22 42 23 24 23 43 24 44 45 46 1.8268 1.8269 1.4759 1.3036 1.4758 1.3036 1.5483 1.5468 1.1093 1.1082 1.5468 1.1082 1.1093 1.5482 1.1068 1.1089 1.5483 1.1068 1.1089 1.115 1.1086 1.1086 1.115 1.4815 1.1142 1.4815 1.1142 1.4227 1.4199 1.4227 1.4199 1.4012 1.0937 1.4011 1.0937 1.4125 1.0966 1.4125 1.0966 1.4123 1.4123 1.4135 1.0952 1.4135 1.0952 1.0938 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 9 10 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 4 4 4 8 8 35 3 3 13 4 4 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 1 1 15 2 2 16 17 17 23 18 18 24 19 19 21 20 20 22 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 11 12 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 37 14 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 15 23 23 16 24 24 23 43 43 24 44 44 21 45 45 22 46 46 119.5062 119.5017 113.8267 108.4162 110.6616 108.4652 108.9105 106.2628 113.8317 110.6573 108.4145 108.9186 108.4594 106.2608 114.3687 109.6128 109.4594 107.5452 108.3596 107.2445 114.37 109.6148 109.4619 107.5473 108.3512 107.2449 110.4224 112.9263 106.8517 110.8211 107.9824 107.5966 110.4165 106.8609 112.929 107.9783 110.8103 107.6064 122.0084 122.4319 115.5564 122.013 122.425 115.5578 120.5265 119.8547 119.617 120.5303 119.8505 119.6174 118.8177 118.7723 122.4095 118.8163 118.7738 122.4095 120.3047 119.568 120.1244 120.3052 119.5704 120.1215 119.0633 118.4628 122.4738 119.0644 118.4603 122.4752 120.4711 120.2392 119.2891 120.4709 120.238 119.2904 118.3147 120.5234 121.1616 118.314 120.5227 121.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 11 11 11 9 9 12 12 12 10 10 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 4 4 38 38 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 1 1 15 15 2 2 16 16 17 17 43 43 18 18 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 33 34 13 37 8 35 36 14 38 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 36 15 17 15 17 16 18 16 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 1 23 1 23 2 24 2 24 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 130.5275 5.8256 -112.2792 178.4525 -0.8525 130.2531 -112.5562 5.568 178.4458 -0.7792 -171.5268 65.4257 -50.737 -50.7317 -173.7791 70.0581 65.4368 -57.6106 -173.7734 -69.3438 169.8103 52.4441 169.8885 49.0426 -68.3236 54.6439 -66.202 176.4318 -69.2866 169.8623 52.4931 54.7053 -66.1458 176.485 169.9487 49.0976 -68.2716 -69.3981 56.4976 174.1095 52.5858 178.4815 -63.9066 168.2131 -65.8911 51.7207 -69.3793 174.1228 56.5076 52.6096 -63.8883 178.4965 168.2342 51.7363 -65.8789 3.7031 -175.8066 -176.9471 3.5431 3.7112 -175.803 -177.0139 3.4719 -179.6442 0.11 -0.1333 179.6209 179.362 -0.0174 -0.1522 -179.5316 -179.6512 0.1079 -0.1359 179.6232 179.3748 -0.0126 -0.1438 -179.5312 -179.848 0.2509 0.4072 -179.4939 -179.849 0.2483 0.4011 -179.5016 0.331 -179.3726 179.7069 0.0033 0.322 -179.3768 179.706 0.0072 -179.9783 -0.1664 -0.0767 179.7352 -179.9778 -0.1635 -0.0745 179.7397 -0.2166 179.9728 179.4897 -0.3209 -0.213 179.974 179.4887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 339.13339999999977 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827526 0.000000 5.339419 6.082829 0.000000 6.109717 5.339257 4.153795 0.000000 7.075878 7.728886 2.968274 3.573521 0.000000 7.727967 7.057474 3.559050 2.959580 1.530533 0.000000 7.296820 7.950078 2.447909 4.703214 1.531492 2.527390 0.000000 7.966438 7.298012 4.697917 2.448688 2.527020 1.531503 3.888485 0.000000 6.791133 6.781730 1.463933 4.601809 2.541196 2.999129 1.524814 4.428455 0.000000 6.810230 6.791036 4.608639 1.463993 3.016837 2.541335 4.440761 1.524748 4.816632 0.000000 5.168520 5.222991 1.288088 4.609132 4.156983 4.467404 3.611413 5.555718 2.295679 5.383829 0.000000 5.269333 5.168398 4.624719 1.288165 4.492419 4.152606 5.572375 3.611987 5.390954 2.295748 4.932796 0.000000 3.986830 4.782389 2.416836 4.922387 5.192726 5.534260 4.864740 6.380236 3.702648 5.876072 1.472810 4.861952 0.000000 4.830591 3.986740 4.933968 2.416769 5.556269 5.184761 6.392490 4.865444 5.879973 3.702613 4.858523 1.472724 4.451898 0.000000 2.703854 5.410716 2.837942 4.761863 5.195981 5.737550 5.117901 6.365479 4.295090 5.595646 2.467990 4.433307 1.385776 4.110409 0.000000 5.435269 2.703672 4.754450 2.837968 5.749176 5.182371 6.364145 5.119031 5.583622 4.295172 4.408234 2.468049 4.086852 1.385835 4.183177 0.000000 4.510975 4.269891 3.650270 5.862731 6.457424 6.634016 6.064139 7.470173 4.753104 6.977878 2.467170 5.728724 1.385653 5.008706 2.416106 4.384199 0.000000 4.344015 4.510819 5.885882 3.650211 6.662209 6.452387 7.490564 6.064674 6.992101 4.753077 5.739571 2.467066 5.024845 1.385623 4.425006 2.416057 5.446034 0.000000 1.721111 5.566176 4.232027 5.602851 6.485777 6.994063 6.492402 7.465269 5.686463 6.515462 3.746905 4.988594 2.399978 4.381475 1.394885 4.560567 2.789864 4.264023 0.000000 5.588045 1.721040 5.593976 4.231856 7.004857 6.471396 7.462226 6.493374 6.502835 5.686350 4.963120 3.746773 4.355744 2.399918 4.557550 1.394687 4.217479 2.789779 4.614611 0.000000 3.999820 4.465334 4.814498 6.564056 7.534149 7.746357 7.261568 8.426897 6.039777 7.734910 3.746268 6.168361 2.399768 5.233356 2.789642 4.745587 1.394867 5.315958 2.415889 4.279084 0.000000 4.533893 3.999773 6.582813 4.814560 7.771939 7.527128 8.443583 7.262370 7.746082 6.039866 6.176091 3.746289 5.245976 2.399894 4.780628 2.789699 5.312771 1.394941 4.321906 2.415978 4.904016 0.000000 2.702999 5.129728 5.047069 6.449636 7.546391 7.903184 7.444469 8.424785 6.430516 7.530614 4.243959 5.838101 2.771149 4.944058 2.415962 4.828013 2.416092 4.745669 1.394821 4.479331 1.394843 4.390498 0.000000 5.170477 2.702991 6.454332 5.047005 7.921156 7.535303 8.431054 7.445393 7.530016 6.430492 5.830069 4.243873 4.937866 2.771149 4.842514 2.415901 4.721249 2.415999 4.498375 1.394946 4.367559 1.394782 4.248330 0.000000 7.735781 8.757440 3.959352 4.247851 1.096510 2.163844 2.152783 2.750751 3.476101 3.342894 5.193083 5.132890 6.193243 6.338394 6.077005 6.665569 7.491490 7.382931 7.322063 7.963447 8.532443 8.573095 8.458665 8.829066 0.000000 6.053782 7.348821 2.656038 3.115561 1.094121 2.181964 2.144788 2.795964 2.808513 2.685504 3.832549 3.783393 4.610618 4.833736 4.379652 5.200887 5.935599 5.819094 5.594567 6.442832 6.880920 6.951663 6.736628 7.221481 1.760812 0.000000 7.328462 6.027273 3.090831 2.631343 2.184258 1.093926 2.798439 2.144549 2.667793 2.795479 3.746379 3.809804 4.796653 4.584927 5.172139 4.351446 5.776852 5.911751 6.413967 5.567116 6.910776 6.856257 7.186305 6.710491 3.083531 2.548196 0.000000 8.753018 7.699529 4.226368 3.944747 2.162399 1.096638 2.750674 2.152235 3.315926 3.475949 5.097768 5.183117 6.307120 6.176424 6.647640 6.050666 7.343009 7.478726 7.946392 7.293341 8.536529 8.515637 8.802606 8.434883 2.512448 3.081028 1.760831 0.000000 7.071078 8.614777 2.698945 5.359475 2.150542 3.467139 1.096875 4.672217 2.157666 5.031508 3.900664 6.065807 5.005244 6.882479 5.083770 6.978310 6.258861 7.850046 6.407913 8.037290 7.374813 8.804998 7.438618 8.889080 2.463896 2.435334 3.791175 3.753088 0.000000 8.387307 8.610171 3.391260 5.420617 2.162303 2.799832 1.096451 4.198115 2.150984 5.054225 4.428880 6.413455 5.780749 7.268517 6.153456 7.154826 6.894523 8.431752 7.538815 8.256018 8.154841 9.384454 8.435167 9.306033 2.461819 3.051796 3.191772 2.573747 1.763032 0.000000 8.639125 7.083038 5.355900 2.703961 3.466086 2.149330 4.671117 1.096912 5.018255 2.155782 6.049846 3.902268 6.872625 5.009348 6.984576 5.092343 7.830470 6.260707 8.046211 6.416717 8.790449 7.378388 8.887377 7.445109 3.746641 3.794451 2.442373 2.452782 5.561922 4.859658 0.000000 8.622795 8.388993 5.411130 3.392935 2.788409 2.163925 4.191553 1.096407 5.037895 2.152324 6.394841 4.430453 7.254275 5.782326 7.152647 6.155267 8.410653 6.896008 8.256013 7.540444 9.366869 8.156519 9.297892 8.436848 2.560921 3.172671 3.053558 2.471814 4.855465 4.361350 1.762863 0.000000 7.323491 6.240223 2.126706 4.346654 2.843870 2.702078 2.181351 4.136836 1.095170 4.689769 2.586036 5.271188 4.003578 5.700843 4.764962 5.216984 4.878699 6.925867 6.119158 6.129805 6.208068 7.637212 6.735119 7.289116 3.823623 3.252606 2.110972 2.880581 3.079380 2.498702 4.504534 4.862424 0.000000 7.278390 7.335800 2.099268 5.680100 3.468035 3.992290 2.131497 5.467983 1.098197 5.910367 2.596977 6.428771 4.001168 6.817169 4.736143 6.434988 4.895970 7.881442 6.091163 7.222918 6.216165 8.537034 6.723631 8.240661 4.270210 3.779163 3.681499 4.128215 2.447548 2.439058 6.029095 6.019288 1.759050 0.000000 7.373994 7.281370 5.687667 2.100995 4.008891 3.468839 5.480363 2.132721 5.909518 1.098008 6.421429 2.595134 6.814171 4.000331 6.450954 4.737817 7.866254 4.893420 7.240679 6.092556 8.525753 6.214502 8.244051 6.723580 4.155290 3.697331 3.767205 4.270800 6.044310 6.035255 2.443524 2.445405 5.744696 7.002608 0.000000 6.264814 7.319674 4.358724 2.124741 2.723859 2.845824 4.153987 2.178574 4.697001 1.095384 5.271378 2.588058 5.702280 4.004240 5.230410 4.763012 6.918989 4.881363 6.142391 6.117112 7.631637 6.209922 7.291874 6.734874 2.918575 2.126301 3.238812 3.830653 4.523117 4.882618 3.076010 2.494538 4.822224 5.754535 1.760498 0.000000 6.134085 5.115123 2.089907 5.192833 4.690595 4.781647 3.970893 5.980075 2.468093 6.014840 1.105769 5.646853 2.201462 5.491695 3.439356 4.794087 2.653857 6.448039 4.599310 5.218906 4.045632 6.769931 4.839706 6.217938 5.740934 4.583196 3.959758 5.224007 4.397013 4.571985 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AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.999442 0.000000 5.484878 8.754743 0.000000 8.753075 5.485153 5.339168 0.000000 7.570084 8.711962 3.134410 4.001391 0.000000 8.711069 7.572156 4.002515 3.134159 1.548319 0.000000 7.408597 9.345605 2.483889 5.228582 1.546835 2.593262 0.000000 9.344111 7.409912 5.229576 2.483813 2.593319 1.546813 3.974248 0.000000 6.921307 8.654889 1.475862 5.291522 2.601129 3.238525 1.548204 4.696779 0.000000 8.653078 6.921559 5.292275 1.475772 3.238110 2.601215 4.696500 1.548306 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2.510961 4.467943 1.419873 5.563950 2.456970 3.691416 0.000000 1.826842 10.238729 4.296843 7.373323 6.616834 7.544746 6.498377 8.218955 5.772310 7.501631 3.794047 6.361456 2.430834 6.652122 1.401150 7.944775 2.799783 5.931261 0.000000 10.236812 1.826873 7.371193 4.296997 7.542835 6.616329 8.216734 6.498428 7.499160 5.772369 6.361651 3.794053 6.653217 2.430818 7.943797 1.401144 5.936203 2.799761 8.498273 0.000000 4.104579 8.410621 4.891006 6.782204 7.188924 7.662056 7.217967 8.242607 6.200346 7.379695 3.809094 5.571222 2.456643 5.321083 2.835752 6.473571 1.412461 4.270644 2.426198 6.702254 0.000000 8.404262 4.104577 6.772071 4.891037 7.655260 7.184294 8.233773 7.216124 7.369260 6.200185 5.562616 3.809041 5.314180 2.456640 6.465930 2.835765 4.267771 1.412463 6.696721 2.426189 4.658849 0.000000 2.791287 9.724216 5.144543 7.533786 7.463810 8.181733 7.447260 8.763084 6.579591 7.899532 4.327188 6.376334 2.845746 6.373546 2.466342 7.627660 2.453150 5.400283 1.412322 7.977853 1.413509 5.930434 0.000000 9.720242 2.791282 7.527728 5.144653 8.177413 7.461271 8.757567 7.446400 7.893086 6.579554 6.371924 4.327172 6.370479 2.845746 7.623432 2.466357 5.400745 2.453145 7.975071 1.412325 5.932539 1.413505 7.252904 0.000000 8.004038 9.568675 4.032369 4.579944 1.109316 2.170967 2.170311 2.755715 3.529023 3.509672 4.839752 5.097708 5.835183 6.418334 6.030184 7.112866 6.945472 7.258619 7.253830 8.426481 8.038566 8.565976 8.188022 9.102181 0.000000 6.655590 8.523670 2.778302 3.673966 1.108194 2.199146 2.175293 2.904004 2.802292 2.978686 3.294435 3.784186 4.166318 5.031982 4.481062 5.931533 5.209807 5.680771 5.687626 7.178307 6.289444 6.994147 6.508309 7.669499 1.774038 0.000000 8.524217 6.657763 3.675536 2.778536 2.199094 1.108198 2.903776 2.175382 2.979045 2.802954 3.789743 3.290558 5.037289 4.162906 5.933976 4.480852 5.688658 5.204227 7.181214 5.687096 7.001448 6.284510 7.674579 6.505567 3.097704 2.535501 0.000000 9.567765 8.007647 4.581153 4.032593 2.170949 1.109321 2.755642 2.170219 3.510414 3.529145 5.102355 4.836331 6.422580 5.832435 7.114254 6.030767 7.265284 6.940404 8.428172 7.254276 8.572108 8.034180 9.106057 8.186091 2.553191 3.097723 1.774023 0.000000 6.913916 10.317106 2.645341 6.020881 2.183338 3.531390 1.106778 4.755557 2.157545 5.360946 3.878100 6.137757 4.912286 7.189416 4.928430 7.971688 6.241201 7.719785 6.253466 9.097228 7.336047 8.897961 7.356340 9.542517 2.430519 2.547731 3.929526 3.728432 0.000000 8.458159 9.652853 3.419146 5.758305 2.182940 2.784664 1.108903 4.195552 2.169821 5.212026 4.453943 6.139110 5.785232 7.101083 6.170952 7.582419 6.943180 7.868818 7.557291 8.697308 8.208569 8.962375 8.492327 9.351792 2.555321 3.091573 3.189343 2.484912 1.783899 0.000000 10.315817 6.915566 6.021879 2.645485 3.531512 2.183346 4.755613 1.106779 5.361259 2.157663 6.143297 3.876901 7.194947 4.911501 7.973394 4.928882 7.729134 6.239771 9.099527 6.253961 8.906872 7.334972 9.548110 7.356095 3.728816 3.929592 2.547479 2.430766 5.635583 4.803782 0.000000 9.650910 8.459345 5.759391 3.419037 2.785145 2.182955 4.195868 1.108907 5.212510 2.169803 6.144936 4.452582 7.106765 5.784198 7.584016 6.171073 7.878163 6.941380 8.699391 7.557395 8.971226 8.207075 9.357280 8.491674 2.485460 3.190240 3.091681 2.554892 4.804003 4.340403 1.783907 0.000000 7.610237 7.672426 2.168744 4.753078 2.849751 2.913914 2.206207 4.364649 1.114998 4.875336 2.556866 4.734317 4.038236 5.276582 4.915215 5.730626 4.903125 5.860017 6.273410 6.635185 6.282282 6.764348 6.883891 7.126471 3.888012 3.115961 2.341115 3.141355 3.096565 2.561118 4.842034 5.063274 0.000000 7.239616 9.378122 2.087073 6.360748 3.528098 4.168408 2.164666 5.678482 1.108630 6.259030 3.045610 6.275015 4.338478 6.873778 4.817157 7.449583 5.459087 7.271408 6.187675 8.303167 6.709244 8.163208 7.036243 8.654038 4.323832 3.828066 3.932775 4.227140 2.488645 2.420958 6.286298 6.140150 1.794345 0.000000 9.376115 7.239137 6.361537 2.087093 4.168214 3.528109 5.678345 2.164678 6.259071 1.108599 6.281265 3.047347 6.880422 4.339807 7.451462 4.817385 7.283016 5.461130 8.305858 6.188005 8.174552 6.711063 8.661115 7.037327 4.226699 3.932789 3.828494 4.323788 6.286163 6.139777 2.488563 2.420937 5.969212 7.335869 0.000000 7.670475 7.610497 4.753856 2.168701 2.913234 2.849759 4.364215 2.206161 4.875305 1.115002 4.740806 2.556537 5.283365 4.037921 5.732534 4.915250 5.871301 4.902473 6.637805 6.273352 6.775059 6.281704 7.133181 6.883576 3.139886 2.340773 3.116917 3.887829 4.841536 5.062613 3.096573 2.560846 4.795175 5.969190 1.794435 0.000000 6.270513 6.812147 2.120998 4.487976 4.066942 4.200719 3.886686 5.226198 2.650483 5.032360 1.114189 3.842141 2.204663 3.987795 3.490068 4.745449 2.679461 4.074945 4.634499 5.432303 4.089067 4.886122 4.905915 5.520929 5.146420 3.650286 3.372722 4.870574 4.471974 4.635938 5.754730 6.077498 2.307169 3.318096 6.098625 4.777696 0.000000 6.807070 6.270607 4.479224 2.120928 4.192869 4.061125 5.217299 3.883922 5.022810 2.650207 3.838969 1.114191 3.987367 2.204667 4.741010 3.490132 4.081902 2.679343 5.430550 4.634502 4.894252 4.088960 5.524671 4.905867 4.863437 3.364342 3.644662 5.140818 5.746063 6.068750 4.470036 4.633675 4.768122 6.089083 3.320542 2.306510 3.679160 0.000000 2.952630 10.244524 2.568091 6.682130 4.864272 6.014419 4.518104 6.900057 3.975860 6.532684 2.720234 5.974564 2.172143 6.605090 1.093736 7.812519 3.440415 6.328999 2.191394 8.613457 3.929298 7.330342 3.465712 8.430276 5.443970 4.094444 5.828607 6.771277 4.131738 5.555969 7.846898 7.266126 4.726258 4.346569 7.439809 5.661137 3.817208 5.111891 0.000000 10.244461 2.952671 6.684301 2.568351 6.015472 4.866412 6.901657 4.519387 6.534685 3.976095 5.980187 2.720338 6.610808 2.172166 7.814889 1.093736 6.338815 3.440424 8.616306 2.191389 7.339636 3.929312 8.436096 3.465723 6.772206 5.828499 4.096975 5.447294 7.848316 7.267942 4.133222 5.557009 5.663289 7.441894 4.345897 4.726616 5.120503 3.817346 8.241083 0.000000 5.723155 6.606625 4.017585 5.418196 6.123254 6.248557 6.148120 6.925225 4.973096 6.252458 2.718741 4.304721 2.180635 3.851520 3.449034 4.773499 1.096570 3.081684 3.896334 5.006398 2.179953 3.477889 3.446017 4.471399 7.126943 5.420068 5.394984 7.063713 6.567468 6.996624 7.416258 7.812025 4.720338 5.540524 7.149898 5.918154 2.415604 3.993343 4.341461 5.581087 0.000000 6.597474 5.723161 5.403573 4.017519 6.238911 6.116308 6.912890 6.145136 6.238023 4.972797 4.292308 2.718673 3.841090 2.180647 4.761925 3.449050 3.077914 1.096567 4.998190 3.896309 3.478563 2.179921 4.468617 3.445990 7.054999 5.384952 5.412855 7.119933 7.403822 7.799847 6.565442 6.994144 5.903739 7.134674 5.543226 4.719462 3.982512 2.415450 5.567262 4.341493 2.777078 0.000000 4.962026 8.170531 5.852152 7.208697 8.064712 8.399059 8.151491 8.899282 7.088495 7.959140 4.689245 5.943139 3.450062 5.441908 3.930961 6.491767 2.180086 4.209024 3.419633 6.505219 1.095246 4.280804 2.170788 5.544571 8.940520 7.173890 7.665388 9.312929 8.341070 9.114128 9.480303 9.685192 7.052398 7.600313 8.697654 7.440592 4.776749 5.378299 5.024499 7.451904 2.514386 3.520499 0.000000 8.162093 4.962035 7.195889 5.852146 8.390892 8.059059 8.888439 8.149199 7.946268 7.088267 5.931191 4.689163 5.431270 3.450052 6.481149 3.930977 4.201108 2.180077 6.496792 3.419638 4.276287 1.095249 5.539138 2.170802 9.305497 7.656848 7.167939 8.934902 9.469230 9.674300 8.339658 9.112224 7.427629 8.683478 7.602469 7.051651 5.366511 4.776584 7.440120 5.024516 3.513490 2.514320 3.673536 0.000000 2.915098 10.444853 6.215168 8.422799 8.483032 9.216547 8.496235 9.730751 7.660129 8.790388 5.420953 7.233123 3.939487 7.172257 3.451370 8.427205 3.450256 6.093732 2.181818 8.694769 2.189651 6.504359 1.093828 7.857080 9.163480 7.499366 8.724781 10.160808 8.358015 9.550943 10.519674 10.300501 7.977680 8.097128 9.486984 8.001782 5.982646 6.364362 4.364988 9.283638 4.357779 5.136129 2.515404 5.967693 0.000000 10.440844 2.915047 8.416748 6.215282 9.212352 8.480666 9.725326 8.495480 8.784033 7.660102 7.228225 5.420935 7.168505 3.939484 8.422719 3.451371 6.092645 3.450259 8.691575 2.181810 6.504879 2.189660 7.856148 1.093825 10.157040 8.719779 7.496801 9.161766 10.514112 10.295116 8.357888 9.550379 7.995234 9.479906 8.098150 7.977364 6.359784 5.982592 9.277895 4.364981 5.136516 4.357757 5.970989 2.515447 8.380270 0.000000 0.2045437 0.1080737 0.0798059 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= 284 284 284 286 286 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 16027 LenP2D= 48466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1803.04696023393 -1803.16342400207 -0.116463768138 -1803.46696122414 -0.303537222071 -1803.43611628158 0.030844942558 -1803.50112244365 -0.065006162074 -1803.50744899503 -0.006326551377 -1803.50766670318 -0.000217708148 -1803.50769940026 -0.000032697082 -1803.50770295900 -0.000003558743 -1803.50776244020 -0.000059481199 -1803.50776982034 -0.000007380139 -1803.50776819970 0.000001620645 -1803.50777017724 -0.000001977547 -1803.50777018658 -0.000000009336 -1803.50777018850 -0.000000001915 -1803.50777018871 -0.000000000214 -1803.50777018869 0.000000000022 -1803.50777018868 0.000000000007 -1803.50777019 18 1.798004440525e+03 -8.833334007443e+03 2.935243327101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92063569e-02 2.49521510e-02 5.61793930e-03 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006729081 0.010851614 -0.044609738 0.006785452 -0.011653992 0.044442371 -0.003949968 0.002548819 -0.004149639 -0.003958310 -0.002277321 0.004127887 -0.001600558 -0.005763385 0.008343753 -0.002966334 0.005945536 -0.008638740 -0.002907582 0.002471450 -0.002370022 -0.002413883 -0.001937857 0.003259515 -0.016827895 -0.009769095 -0.008394763 -0.016892092 0.008317401 0.007911730 0.019682562 -0.000088195 0.000755334 0.019490550 0.000193446 -0.000666871 -0.030083490 -0.002801676 0.013205476 -0.030044711 0.002888270 -0.013122949 0.003925971 0.006427513 -0.026419555 0.003781485 -0.006889748 0.026248654 0.014173504 -0.003887956 0.014022432 0.014232446 0.004103042 -0.013921134 -0.009084183 -0.007677525 0.032541273 -0.008934012 0.008342332 -0.032452409 0.006054237 -0.001790056 0.006737160 0.005945260 0.001919586 -0.006718804 0.017587416 0.000041134 -0.002490608 0.017505596 -0.000075994 0.002584228 -0.006507418 0.002323958 -0.004692298 0.006560025 0.000395806 -0.002300973 0.006608467 -0.000362840 0.001892380 -0.006407951 -0.002234446 0.004936617 0.001697063 -0.006519473 -0.003240554 -0.007038996 -0.001086743 0.004601793 0.001515754 0.006553940 0.003380704 -0.006974024 0.000985357 -0.004591583 -0.000762950 0.005746410 0.005639948 -0.000137360 -0.007840799 0.004663310 -0.000116348 0.007853950 -0.004658484 -0.000673613 -0.005554193 -0.005827150 0.003120700 -0.000777859 0.005193570 0.003116048 0.000920058 -0.005184285 -0.006918138 -0.000141554 0.001101484 -0.006886930 0.000171594 -0.001103970 -0.003193554 -0.001140918 0.005988804 -0.003214462 0.001258763 -0.006021638 0.005378637 -0.000754512 0.002539177 0.005404374 0.000813676 -0.002535101 0.004576191 0.000761053 -0.003927922 0.004623944 -0.000808577 0.003921589 0.044609738 0.010492376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1803.54036269864 -1803.54040230238 -0.000039603742 -1803.54040024059 0.000002061789 -1803.54040276178 -0.000002521189 -1803.54040282294 -0.000000061160 -1803.54040282968 -0.000000006743 -1803.54040283007 -0.000000000384 -1803.54040283006 0.000000000005 -1803.54040283005 0.000000000015 -1803.54040283 9 1.796332174391e+03 -8.481569382282e+03 2.759649018039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705235 -100.705207 -14.004230 -14.004192 -9.975501 -9.975472 -9.950194 -9.950158 -9.935464 -9.935429 -9.931394 -9.931366 -9.929678 -9.929646 -9.926134 -9.926097 -9.925605 -9.925559 -9.924059 -9.924031 -9.896060 -9.896041 -9.890801 -9.890721 -9.184253 -9.184225 -7.010008 -7.009980 -6.996328 -6.996300 -6.995921 -6.995893 -0.852647 -0.852352 -0.815415 -0.815277 -0.768918 -0.768306 -0.732129 -0.715817 -0.705430 -0.687043 -0.680580 -0.678272 -0.647607 -0.612319 -0.590336 -0.577352 -0.559794 -0.553045 -0.533952 -0.519748 -0.511357 -0.497132 -0.474152 -0.471708 -0.449266 -0.443371 -0.431556 -0.428710 -0.424020 -0.412802 -0.408902 -0.408187 -0.402321 -0.396665 -0.393009 -0.389723 -0.374044 -0.369099 -0.364042 -0.359508 -0.358080 -0.340002 -0.337608 -0.327495 -0.326410 -0.323293 -0.320655 -0.320000 -0.305054 -0.304737 -0.291091 -0.280908 -0.277255 -0.276789 -0.273437 -0.271095 -0.271070 -0.234581 -0.233841 -0.227167 -0.225165 -0.209288 -0.209155 -0.094230 -0.090263 -0.058378 -0.052046 -0.018765 -0.018158 -0.013094 -0.007939 0.068726 0.080118 0.080893 0.082781 0.089193 0.093325 0.096651 0.101326 0.105207 0.112607 0.114815 0.120898 0.124031 0.135396 0.136719 0.137357 0.140676 0.145220 0.148252 0.153233 0.167299 0.168252 0.176315 0.177091 0.179584 0.187662 0.187966 0.194703 0.196625 0.202527 0.206115 0.215234 0.221341 0.221640 0.225297 0.236336 0.244086 0.244232 0.253566 0.264170 0.269719 0.269884 0.275190 0.279611 0.280790 0.289885 0.292619 0.296491 0.305648 0.309505 0.316793 0.320270 0.324933 0.334745 0.335694 0.338614 0.343836 0.352001 0.352029 0.354709 0.359427 0.360721 0.370223 0.370324 0.376886 0.387131 0.389232 0.393099 0.395991 0.399085 0.402952 0.403571 0.407557 0.409281 0.414984 0.421354 0.431545 0.438346 0.440441 0.443193 0.446428 0.455194 0.457855 0.466697 0.480532 0.486188 0.490801 0.500831 0.504233 0.519439 0.530152 0.541266 0.551430 0.558284 0.577553 0.589116 0.591698 0.595027 0.606368 0.610879 0.612181 0.622822 0.625868 0.645768 0.648717 0.654224 0.665972 0.666716 0.688349 0.689996 0.693327 0.701458 0.717123 0.750757 0.764858 0.772372 0.775641 0.788280 0.806537 0.839409 0.871450 0.886581 0.888438 0.892060 0.896791 0.910449 0.911261 0.923312 0.949809 0.965413 0.970323 0.976354 0.976865 0.995137 1.004877 1.029930 1.035689 1.045696 1.069515 1.071468 1.101113 1.109674 1.124731 1.129055 1.140754 1.143966 1.145289 1.145755 1.157884 1.160820 1.186335 1.218006 1.234926 1.257893 1.302920 1.307004 1.318019 1.319600 1.355588 1.365631 1.414614 1.451692 1.467122 1.508167 1.547718 5.872640 5.872780 5.905332 5.905546 5.907875 5.908479 8.806690 8.809689 22.266938 22.277432 22.479676 22.495563 22.505843 22.529557 22.533446 22.541337 22.592471 22.593375 22.612040 22.641025 22.650616 22.660430 22.666597 22.675805 22.678730 22.680907 22.760472 22.766940 31.533079 31.534065 217.708515 217.711887 137.016886 137.016886 22.046537 22.046536 15.956291 15.956294 15.954247 15.954247 15.954352 15.954367 15.955069 15.955081 15.955725 15.955780 15.957804 15.957804 15.954471 15.954494 15.953426 15.953427 15.957883 15.958002 15.959101 15.957540 21.398086 21.398086 20.479075 20.479076 20.497475 20.497475 20.497606 20.497605 1.886926 1.893106 1.864730 1.870655 2.257151 2.271642 1.418323 1.588768 1.621977 1.588441 2.003544 1.996328 1.564658 1.553918 1.536378 1.478617 1.545233 1.597460 1.579068 1.485999 1.377928 1.315970 1.156139 1.183327 1.276282 1.339250 1.262817 1.310715 1.115983 1.244434 1.440520 1.462530 1.264242 1.207538 1.547659 1.577274 1.165235 1.198141 1.047541 1.155722 1.162637 1.372665 1.428343 1.572318 1.484241 1.301786 1.399038 1.300166 1.480939 1.437058 1.427586 1.413801 1.255610 1.305712 1.381515 2.338286 2.335531 1.543366 1.468038 1.496058 1.578890 1.720742 1.722857 1.535794 1.559823 1.468695 1.526503 2.657496 2.676320 1.591537 1.674421 1.132970 1.087670 1.269318 1.175387 1.479562 1.736246 1.175839 1.166745 1.075165 1.258847 1.290696 1.178773 1.289529 1.202508 1.344565 1.329034 1.250123 1.158737 1.278278 1.416955 1.502756 1.332134 1.318977 1.047866 1.430117 1.207255 1.483547 1.199450 1.172301 1.371146 1.484255 1.198437 1.129776 1.352297 1.459992 1.195115 1.287239 1.543742 1.316614 1.355628 1.269686 1.264651 1.224884 1.316106 1.432652 1.341555 1.612556 1.608693 1.510274 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97462 1.01034 1.08793 0.92938 1.80318 1.79469 1.78964 0.22728 0.22830 0.22854 0.92879 0.81685 0.75413 0.97010 0.82650 0.72390 0.74383 1.22402 0.97462 1.01034 1.08793 0.92938 1.80319 1.79463 1.78970 0.22728 0.22830 0.22854 0.92888 0.81599 0.75489 0.97026 0.82512 0.72518 1.15980 0.83030 0.88428 0.77248 0.93268 0.96318 1.00097 -0.02737 0.26898 0.26191 1.15980 0.83030 0.88426 0.77256 0.93245 0.96429 1.00014 -0.02742 0.26893 0.26182 1.17430 0.81427 0.72375 0.61773 0.92049 0.85361 0.88135 0.19823 0.04882 0.14425 1.17430 0.81427 0.72375 0.61768 0.92047 0.85363 0.88135 0.19832 0.04883 0.14427 1.17431 0.81421 0.72588 0.62786 0.86770 0.89070 0.89304 0.13079 0.11705 0.14683 1.17431 0.81421 0.72589 0.62785 0.86776 0.89069 0.89295 0.13094 0.11703 0.14674 1.17434 0.81420 0.73619 0.65040 0.83764 0.93433 0.86280 0.05528 0.22724 0.14310 1.17434 0.81420 0.73619 0.65045 0.83744 0.93431 0.86302 0.05530 0.22724 0.14314 1.17447 0.81401 0.77277 0.52692 0.88690 0.82462 0.86148 0.03940 0.21750 0.21960 1.17447 0.81401 0.77278 0.52688 0.88685 0.82516 0.86097 0.03942 0.21734 0.21979 1.17440 0.81393 0.76038 0.42576 0.91090 0.82530 0.86055 -0.14660 0.02473 -0.08140 1.17440 0.81393 0.76039 0.42575 0.91080 0.82585 0.86011 -0.14613 0.02275 -0.07998 1.17436 0.81395 0.75207 0.56328 0.94355 0.82262 0.85299 0.14130 0.17922 0.10093 1.17436 0.81395 0.75207 0.56329 0.94331 0.82334 0.85251 0.14090 0.17913 0.10149 1.17438 0.81402 0.75295 0.55407 0.90662 0.82857 0.87746 0.04944 0.20545 0.21164 1.17438 0.81402 0.75295 0.55412 0.90653 0.82925 0.87688 0.04963 0.20492 0.21188 1.17451 0.81394 0.75023 0.65243 0.95147 0.79525 0.78387 -0.03444 0.14025 0.06161 1.17451 0.81394 0.75023 0.65239 0.95150 0.79505 0.78403 -0.03428 0.13911 0.06257 1.17441 0.81414 0.75592 0.52002 0.93304 0.81751 0.85603 0.13135 0.16814 0.05400 1.17441 0.81414 0.75593 0.51995 0.93290 0.81815 0.85554 0.13098 0.16753 0.05489 1.17440 0.81410 0.75578 0.52368 0.91466 0.82028 0.87487 0.07753 0.14257 0.13414 1.17440 0.81410 0.75578 0.52368 0.91469 0.82080 0.87433 0.07812 0.14158 0.13460 0.51422 0.29088 0.51413 0.27305 0.51413 0.27302 0.51421 0.29089 0.51216 0.26644 0.51264 0.29962 0.51216 0.26643 0.51264 0.29956 0.51390 0.30030 0.51137 0.26263 0.51139 0.26265 0.51391 0.30039 0.51128 0.28047 0.51127 0.28050 0.50521 0.19297 0.50521 0.19298 0.51325 0.23970 0.51324 0.23969 0.51495 0.25033 0.51495 0.25036 0.51111 0.22930 0.51112 0.22931 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 43 44 45 46 Cl Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062036 -0.062081 -0.047210 -0.047124 -0.376792 -0.376854 -0.388372 -0.388359 -0.435506 -0.435638 -0.337671 -0.337663 0.432054 0.432150 -0.344274 -0.344346 -0.374604 -0.374546 -0.089127 -0.089054 -0.224551 -0.224417 -0.232001 -0.232077 0.194902 0.212815 0.212851 0.194898 0.221394 0.187742 0.221408 0.187806 0.185808 0.226003 0.225957 0.185707 0.208251 0.208226 0.301825 0.301812 0.247053 0.247065 0.234723 0.234687 0.259589 0.259577 0.00000 1.66641408e-01 -4.42890979e-03 2.61141222e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4236 -0.0113 0.0066 0.4238 -134.4093 -182.9609 -164.7507 -0.0356 -0.0054 -15.2824 26.2977 -22.2539 -4.0438 -0.0356 -0.0054 -15.2824 47.1164 -1.7722 0.2228 -21.1372 -0.4995 0.0155 -9.3616 -0.4886 -0.0602 7.5474 -5298.4057 -8873.1398 -3581.9802 -0.2356 1.0142 -0.3425 -2241.4241 1.0431 -2122.8979 -2303.8667 -1472.6157 -2129.1510 -621.4205 0.0903 -0.0564 0 -1803.5404028 4.12E-9 1.554E-5 19.5516806,-16.5452293,-3.0064513,-0.0264706,-0.0040273,-11.3620752 C01 [X(C20H22Cl2N2)] 0.1666414 -0.0044289 0.0026114 @ 0.000002644 -0.000000118 0.000016041 0.000001820 -0.000003193 -0.000020396 -0.000002299 0.000037057 0.000060932 0.000000221 -0.000057460 -0.000026274 0.000003593 -0.000027325 -0.000006238 0.000000889 0.000018921 0.000012836 -0.000006102 0.000023647 -0.000024343 0.000007083 -0.000007917 0.000003322 0.000031790 -0.000039430 -0.000002966 -0.000003271 0.000017038 0.000019280 -0.000041843 0.000031880 -0.000058234 -0.000007208 0.000061013 -0.000023900 0.000005852 -0.000012796 0.000020403 -0.000003259 -0.000013300 0.000004149 0.000001636 -0.000012635 0.000012311 -0.000001583 0.000006771 -0.000012509 -0.000011409 0.000010435 -0.000007618 -0.000005534 -0.000018995 0.000012223 -0.000000504 -0.000017453 -0.000020104 0.000004158 0.000023866 0.000026404 0.000009818 0.000007650 0.000000592 0.000008428 -0.000003342 -0.000006292 0.000001433 -0.000004075 0.000013317 -0.000002533 0.000002721 -0.000012397 -0.000001100 0.000001911 -0.000005419 0.000002382 0.000004819 0.000011794 0.000001817 -0.000000386 -0.000015543 0.000000366 -0.000002133 0.000006021 0.000002197 -0.000001827 0.000000981 -0.000006165 -0.000004352 0.000008150 -0.000000514 0.000000254 0.000000800 -0.000006226 0.000002300 -0.000004763 -0.000002884 0.000008044 0.000002381 -0.000003581 0.000004049 0.000007574 0.000005018 -0.000001811 -0.000012388 -0.000000674 -0.000007124 -0.000002864 0.000009553 -0.000010189 0.000016271 0.000002964 -0.000018026 0.000006530 -0.000001896 0.000003114 0.000002841 -0.000002031 -0.000002597 -0.000003830 0.000000771 -0.000006681 0.000010632 -0.000000955 0.000007447 -0.000010444 0.000001551 -0.000001658 -0.000000201 0.000002031 0.000002207 0.000001261 0.000001274 0.000001933 -0.000002472 0.000002284 -0.000002255 0.000002150 339.13339999999977 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000052867 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.13339999999977 0 1 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12555.inp" -scrdir="/scratch/" chk=000052867-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052867 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000221 0.000069 0.060465 0.025239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.322928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.0478343628 300 688 300 95 95 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 46 46 46 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 0 0 0 0 339.13339999999977 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.999441 0.000000 5.484878 8.754743 0.000000 8.753075 5.485153 5.339167 0.000000 7.570083 8.711962 3.134410 4.001391 0.000000 8.711068 7.572156 4.002514 3.134159 1.548319 0.000000 7.408597 9.345605 2.483889 5.228581 1.546835 2.593262 0.000000 9.344111 7.409912 5.229576 2.483813 2.593319 1.546813 3.974248 0.000000 6.921307 8.654890 1.475862 5.291522 2.601129 3.238525 1.548204 4.696779 0.000000 8.653078 6.921559 5.292276 1.475772 3.238111 2.601215 4.696500 1.548306 5.175770 0.000000 5.309091 7.829992 1.303587 4.942844 3.847539 4.387278 3.549242 5.441836 2.402630 5.221622 0.000000 7.826510 5.309179 4.937675 1.303583 4.382115 3.843688 5.436042 3.547452 5.215431 2.402494 4.280198 0.000000 4.114743 8.281364 2.437535 5.590963 4.952405 5.595960 4.796146 6.441176 3.792435 5.917789 1.481520 4.662591 0.000000 8.277757 4.114778 5.585333 2.437573 5.591218 4.949178 6.435503 4.794810 5.911402 3.792328 4.660714 1.481505 4.898909 0.000000 2.790597 9.619942 2.898573 6.483392 5.334964 6.283777 5.123483 7.092007 4.374423 6.553285 2.521923 5.602200 1.422678 6.030494 0.000000 9.618392 2.790636 6.482129 2.898737 6.282237 5.334672 7.090332 5.123582 6.551531 4.374498 5.604214 2.521966 6.033377 1.422686 7.263379 0.000000 4.626598 7.600701 3.707286 5.770515 6.016589 6.403721 5.999798 7.098497 4.909669 6.390016 2.511039 4.648436 1.419885 4.473915 2.456968 5.571442 0.000000 7.594290 4.626608 5.759887 3.707255 6.396302 6.011325 7.089109 5.997582 6.379043 4.909439 4.640258 2.510962 4.467943 1.419872 5.563950 2.456970 3.691416 0.000000 1.826842 10.238729 4.296844 7.373322 6.616834 7.544746 6.498377 8.218955 5.772311 7.501631 3.794047 6.361456 2.430833 6.652121 1.401150 7.944775 2.799782 5.931260 0.000000 10.236811 1.826873 7.371193 4.296996 7.542835 6.616329 8.216734 6.498428 7.499160 5.772368 6.361651 3.794053 6.653217 2.430818 7.943797 1.401144 5.936203 2.799761 8.498272 0.000000 4.104579 8.410621 4.891007 6.782203 7.188924 7.662056 7.217967 8.242607 6.200347 7.379695 3.809094 5.571222 2.456643 5.321082 2.835753 6.473571 1.412461 4.270643 2.426199 6.702253 0.000000 8.404262 4.104578 6.772071 4.891038 7.655260 7.184294 8.233773 7.216125 7.369261 6.200185 5.562616 3.809041 5.314180 2.456640 6.465930 2.835765 4.267770 1.412463 6.696720 2.426189 4.658848 0.000000 2.791286 9.724217 5.144543 7.533786 7.463809 8.181732 7.447259 8.763084 6.579591 7.899532 4.327188 6.376334 2.845746 6.373546 2.466342 7.627659 2.453150 5.400283 1.412321 7.977853 1.413510 5.930434 0.000000 9.720242 2.791282 7.527728 5.144653 8.177413 7.461270 8.757566 7.446400 7.893087 6.579554 6.371924 4.327172 6.370479 2.845746 7.623432 2.466357 5.400745 2.453145 7.975071 1.412325 5.932539 1.413505 7.252904 0.000000 8.004037 9.568675 4.032369 4.579944 1.109315 2.170967 2.170311 2.755715 3.529023 3.509672 4.839752 5.097708 5.835183 6.418334 6.030184 7.112866 6.945472 7.258619 7.253830 8.426480 8.038566 8.565976 8.188022 9.102181 0.000000 6.655589 8.523670 2.778302 3.673966 1.108194 2.199146 2.175293 2.904005 2.802292 2.978687 3.294435 3.784186 4.166319 5.031982 4.481062 5.931533 5.209807 5.680771 5.687626 7.178307 6.289444 6.994147 6.508309 7.669499 1.774038 0.000000 8.524216 6.657763 3.675536 2.778535 2.199094 1.108197 2.903775 2.175382 2.979045 2.802955 3.789743 3.290558 5.037289 4.162906 5.933976 4.480853 5.688658 5.204227 7.181214 5.687096 7.001448 6.284511 7.674579 6.505568 3.097703 2.535501 0.000000 9.567765 8.007647 4.581153 4.032592 2.170950 1.109322 2.755642 2.170219 3.510414 3.529145 5.102356 4.836331 6.422581 5.832436 7.114255 6.030768 7.265285 6.940405 8.428173 7.254276 8.572108 8.034181 9.106057 8.186091 2.553191 3.097724 1.774023 0.000000 6.913916 10.317107 2.645341 6.020881 2.183338 3.531390 1.106778 4.755558 2.157545 5.360947 3.878101 6.137757 4.912287 7.189417 4.928430 7.971688 6.241202 7.719786 6.253467 9.097229 7.336048 8.897962 7.356341 9.542518 2.430519 2.547732 3.929526 3.728432 0.000000 8.458158 9.652853 3.419145 5.758304 2.182939 2.784664 1.108903 4.195551 2.169820 5.212025 4.453943 6.139109 5.785232 7.101082 6.170952 7.582419 6.943180 7.868817 7.557291 8.697307 8.208569 8.962375 8.492326 9.351791 2.555320 3.091572 3.189342 2.484912 1.783898 0.000000 10.315816 6.915566 6.021879 2.645484 3.531513 2.183346 4.755613 1.106779 5.361259 2.157663 6.143297 3.876901 7.194947 4.911502 7.973395 4.928882 7.729135 6.239771 9.099527 6.253961 8.906872 7.334973 9.548110 7.356095 3.728817 3.929592 2.547480 2.430766 5.635583 4.803782 0.000000 9.650909 8.459344 5.759390 3.419036 2.785145 2.182955 4.195868 1.108907 5.212510 2.169802 6.144936 4.452581 7.106765 5.784198 7.584016 6.171073 7.878163 6.941380 8.699391 7.557394 8.971226 8.207075 9.357279 8.491674 2.485460 3.190240 3.091681 2.554892 4.804003 4.340403 1.783907 0.000000 7.610236 7.672427 2.168744 4.753078 2.849751 2.913914 2.206206 4.364648 1.114998 4.875336 2.556866 4.734317 4.038237 5.276582 4.915215 5.730627 4.903125 5.860017 6.273410 6.635185 6.282282 6.764349 6.883891 7.126471 3.888012 3.115961 2.341115 3.141356 3.096565 2.561118 4.842034 5.063274 0.000000 7.239615 9.378123 2.087073 6.360748 3.528098 4.168408 2.164665 5.678482 1.108630 6.259030 3.045611 6.275015 4.338478 6.873778 4.817158 7.449583 5.459088 7.271408 6.187676 8.303168 6.709245 8.163208 7.036243 8.654039 4.323831 3.828066 3.932774 4.227141 2.488645 2.420958 6.286298 6.140150 1.794345 0.000000 9.376115 7.239137 6.361537 2.087093 4.168214 3.528108 5.678345 2.164678 6.259071 1.108598 6.281265 3.047347 6.880423 4.339808 7.451462 4.817386 7.283016 5.461130 8.305858 6.188005 8.174553 6.711063 8.661116 7.037327 4.226699 3.932789 3.828494 4.323788 6.286164 6.139776 2.488563 2.420936 5.969212 7.335869 0.000000 7.670474 7.610497 4.753855 2.168701 2.913234 2.849759 4.364215 2.206162 4.875305 1.115002 4.740805 2.556536 5.283365 4.037921 5.732533 4.915250 5.871301 4.902473 6.637804 6.273351 6.775058 6.281704 7.133180 6.883576 3.139886 2.340773 3.116917 3.887829 4.841536 5.062613 3.096574 2.560846 4.795174 5.969190 1.794436 0.000000 6.270512 6.812147 2.120998 4.487976 4.066942 4.200719 3.886686 5.226198 2.650484 5.032361 1.114189 3.842142 2.204663 3.987795 3.490068 4.745449 2.679461 4.074945 4.634498 5.432303 4.089067 4.886123 4.905914 5.520929 5.146420 3.650287 3.372723 4.870575 4.471975 4.635938 5.754731 6.077498 2.307170 3.318096 6.098625 4.777696 0.000000 6.807070 6.270606 4.479224 2.120928 4.192869 4.061125 5.217299 3.883922 5.022811 2.650208 3.838969 1.114191 3.987367 2.204666 4.741010 3.490131 4.081902 2.679342 5.430550 4.634502 4.894252 4.088960 5.524671 4.905866 4.863437 3.364342 3.644662 5.140819 5.746064 6.068749 4.470037 4.633674 4.768122 6.089083 3.320543 2.306510 3.679160 0.000000 2.952629 10.244524 2.568091 6.682130 4.864272 6.014419 4.518104 6.900057 3.975860 6.532685 2.720234 5.974564 2.172143 6.605090 1.093736 7.812519 3.440415 6.328999 2.191394 8.613457 3.929299 7.330342 3.465711 8.430276 5.443970 4.094444 5.828606 6.771278 4.131739 5.555969 7.846898 7.266126 4.726257 4.346569 7.439809 5.661137 3.817208 5.111892 0.000000 10.244461 2.952671 6.684301 2.568351 6.015473 4.866412 6.901657 4.519387 6.534686 3.976095 5.980187 2.720339 6.610808 2.172167 7.814889 1.093737 6.338815 3.440425 8.616307 2.191388 7.339636 3.929313 8.436096 3.465723 6.772206 5.828499 4.096975 5.447294 7.848317 7.267942 4.133222 5.557009 5.663289 7.441894 4.345897 4.726616 5.120503 3.817346 8.241084 0.000000 5.723155 6.606625 4.017585 5.418195 6.123253 6.248557 6.148119 6.925225 4.973096 6.252457 2.718740 4.304721 2.180634 3.851519 3.449034 4.773498 1.096570 3.081684 3.896334 5.006398 2.179953 3.477889 3.446017 4.471399 7.126942 5.420067 5.394984 7.063713 6.567468 6.996624 7.416258 7.812024 4.720338 5.540524 7.149897 5.918153 2.415603 3.993343 4.341460 5.581087 0.000000 6.597473 5.723161 5.403573 4.017519 6.238912 6.116308 6.912890 6.145136 6.238023 4.972798 4.292308 2.718673 3.841090 2.180646 4.761925 3.449050 3.077914 1.096567 4.998190 3.896309 3.478563 2.179921 4.468617 3.445989 7.054999 5.384952 5.412855 7.119934 7.403823 7.799847 6.565442 6.994144 5.903739 7.134674 5.543226 4.719461 3.982512 2.415450 5.567263 4.341494 2.777078 0.000000 4.962026 8.170531 5.852152 7.208696 8.064712 8.399059 8.151490 8.899282 7.088496 7.959140 4.689244 5.943139 3.450062 5.441907 3.930961 6.491767 2.180086 4.209024 3.419632 6.505219 1.095245 4.280804 2.170788 5.544571 8.940519 7.173890 7.665388 9.312929 8.341070 9.114128 9.480303 9.685192 7.052398 7.600313 8.697654 7.440591 4.776749 5.378298 5.024499 7.451904 2.514386 3.520499 0.000000 8.162093 4.962035 7.195889 5.852146 8.390892 8.059058 8.888439 8.149199 7.946269 7.088267 5.931191 4.689163 5.431270 3.450051 6.481149 3.930977 4.201108 2.180077 6.496791 3.419639 4.276286 1.095248 5.539139 2.170802 9.305497 7.656848 7.167939 8.934902 9.469231 9.674300 8.339658 9.112223 7.427629 8.683479 7.602469 7.051650 5.366511 4.776583 7.440120 5.024516 3.513490 2.514319 3.673536 0.000000 2.915098 10.444853 6.215168 8.422799 8.483032 9.216546 8.496235 9.730751 7.660129 8.790388 5.420953 7.233123 3.939487 7.172256 3.451370 8.427205 3.450256 6.093732 2.181817 8.694768 2.189652 6.504359 1.093828 7.857080 9.163480 7.499366 8.724781 10.160809 8.358015 9.550943 10.519674 10.300501 7.977680 8.097129 9.486985 8.001782 5.982645 6.364362 4.364989 9.283639 4.357779 5.136129 2.515404 5.967693 0.000000 10.440843 2.915048 8.416747 6.215282 9.212351 8.480665 9.725325 8.495480 8.784034 7.660101 7.228225 5.420935 7.168505 3.939483 8.422718 3.451370 6.092645 3.450258 8.691574 2.181810 6.504878 2.189660 7.856147 1.093824 10.157039 8.719778 7.496801 9.161766 10.514112 10.295115 8.357888 9.550378 7.995234 9.479906 8.098150 7.977363 6.359783 5.982591 9.277895 4.364980 5.136516 4.357756 5.970989 2.515447 8.380270 0.000000 C20H22Cl2N2 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 0 0 0 0 339.13339999999977 AuxInfo=1/0/N:5,6,7,8,21,22,17,18,23,24,9,10,15,16,11,12,13,14,19,20,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:46ClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s11;s12;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2045437 0.1080737 0.0798059 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= 19306 NPrTT= 95834 LenC2= 16027 LenP2D= 48466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 272 272 272 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1803.15228758397 -1803.24901247136 -0.096724887386 -1803.49984980878 -0.250837337425 -1803.48506598918 0.014783819599 -1803.53134105170 -0.046275062517 -1803.53987914530 -0.008538093599 -1803.54014826684 -0.000269121543 -1803.54017128758 -0.000023020739 -1803.54017747808 -0.000006190504 -1803.54037623752 -0.000198759436 -1803.54038308886 -0.000006851342 -1803.54038233782 0.000000751044 -1803.54038325450 -0.000000916687 -1803.54038327459 -0.000000020083 -1803.54038327556 -0.000000000973 -1803.54038327597 -0.000000000408 -1803.54038327586 0.000000000111 -1803.54038328 17 1.796332326596e+03 -8.481570152946e+03 2.759649608711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 7.57D+02 1.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.55D+02 2.17D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.07D+00 1.86D-01. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 9.38D-04 2.19D-03. 83 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 8.96D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.11D-11 2.31D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.78D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.256 0.023 324.220 50.618 -0.114 162.565 497.350 0.093 629.500 120.077 -0.380 276.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6886S 2017-05-18T06:48:52.000+02:00 -100.70522 -100.70519 -14.00423 -14.00419 -9.97550 -9.97547 -9.95019 -9.95015 -9.93547 -9.93543 -9.93140 -9.93137 -9.92968 -9.92965 -9.92614 -9.92610 -9.92560 -9.92556 -9.92406 -9.92403 -9.89606 -9.89604 -9.89079 -9.89071 -9.18424 -9.18421 -7.01000 -7.00997 -6.99632 -6.99629 -6.99591 -6.99588 -0.85264 -0.85235 -0.81541 -0.81528 -0.76892 -0.76830 -0.73212 -0.71582 -0.70543 -0.68704 -0.68058 -0.67827 -0.64760 -0.61232 -0.59033 -0.57735 -0.55979 -0.55304 -0.53395 -0.51975 -0.51136 -0.49713 -0.47415 -0.47171 -0.44926 -0.44337 -0.43156 -0.42871 -0.42402 -0.41280 -0.40890 -0.40819 -0.40232 -0.39667 -0.39301 -0.38972 -0.37404 -0.36909 -0.36404 -0.35950 -0.35808 -0.34000 -0.33760 -0.32749 -0.32641 -0.32329 -0.32065 -0.32000 -0.30505 -0.30473 -0.29109 -0.28091 -0.27725 -0.27678 -0.27343 -0.27109 -0.27107 -0.23458 -0.23384 -0.22717 -0.22516 -0.20929 -0.20916 -0.09422 -0.09026 -0.05838 -0.05205 -0.01876 -0.01816 -0.01309 -0.00794 0.06871 0.08012 0.08090 0.08278 0.08919 0.09333 0.09665 0.10133 0.10521 0.11261 0.11481 0.12090 0.12403 0.13540 0.13672 0.13736 0.14068 0.14522 0.14825 0.15323 0.16730 0.16826 0.17631 0.17709 0.17959 0.18767 0.18797 0.19471 0.19662 0.20253 0.20612 0.21522 0.22132 0.22163 0.22531 0.23633 0.24409 0.24423 0.25357 0.26417 0.26971 0.26987 0.27517 0.27960 0.28077 0.28985 0.29262 0.29650 0.30565 0.30948 0.31677 0.32025 0.32495 0.33473 0.33569 0.33860 0.34383 0.35200 0.35203 0.35470 0.35943 0.36074 0.37021 0.37031 0.37689 0.38712 0.38923 0.39309 0.39603 0.39909 0.40296 0.40358 0.40755 0.40926 0.41497 0.42137 0.43153 0.43834 0.44044 0.44321 0.44642 0.45519 0.45785 0.46670 0.48056 0.48616 0.49075 0.50083 0.50425 0.51944 0.53022 0.54127 0.55141 0.55830 0.57752 0.58913 0.59170 0.59499 0.60636 0.61088 0.61218 0.62279 0.62583 0.64578 0.64875 0.65426 0.66599 0.66673 0.68840 0.69000 0.69336 0.70145 0.71713 0.75077 0.76487 0.77238 0.77566 0.78832 0.80655 0.83940 0.87144 0.88659 0.88845 0.89207 0.89680 0.91047 0.91127 0.92333 0.94981 0.96540 0.97032 0.97635 0.97688 0.99512 1.00487 1.02994 1.03568 1.04567 1.06951 1.07151 1.10110 1.10966 1.12472 1.12902 1.14075 1.14396 1.14528 1.14575 1.15788 1.16082 1.18633 1.21799 1.23492 1.25788 1.30291 1.30702 1.31804 1.31962 1.35557 1.36565 1.41461 1.45168 1.46710 1.50816 1.54772 5.87266 5.87280 5.90532 5.90553 5.90788 5.90848 8.80671 8.80970 22.26694 22.27743 22.47968 22.49556 22.50584 22.52956 22.53345 22.54133 22.59247 22.59338 22.61204 22.64103 22.65062 22.66043 22.66660 22.67581 22.67873 22.68091 22.76047 22.76694 31.53308 31.53407 217.70853 217.71190 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 43 44 45 46 Cl Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062042 -0.062087 -0.047150 -0.047058 -0.376702 -0.376766 -0.388227 -0.388211 -0.435696 -0.435831 -0.337796 -0.337792 0.432174 0.432269 -0.344525 -0.344602 -0.374423 -0.374359 -0.089152 -0.089079 -0.224653 -0.224519 -0.231959 -0.232035 0.194845 0.212790 0.212827 0.194842 0.221360 0.187710 0.221374 0.187773 0.185879 0.226010 0.225964 0.185780 0.208308 0.208283 0.301919 0.301906 0.247032 0.247043 0.234751 0.234715 0.259560 0.259548 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C C -0.062042 -0.062087 -0.047150 -0.047058 0.030934 0.030903 0.020843 0.020936 -0.023807 -0.024087 -0.129488 -0.129509 0.432174 0.432269 -0.042606 -0.042696 -0.127390 -0.127316 -0.089152 -0.089079 0.010098 0.010195 0.027602 0.027513 0.00000 -2.60014573e-03 -1.66666404e-01 4.52349966e-03 2.87255510e+02 2.32794577e-02 3.24219614e+02 5.06177531e+01 -1.13638265e-01 1.62565244e+02 -2.7682 0.0021 0.0023 0.0024 3.2891 5.5497 6.9329 11.1794 17.7962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9107 11.0766 17.7949 20.1716 49.4252 59.7067 64.7728 83.8628 90.7506 118.7690 125.8257 161.9000 174.1337 184.0249 200.0590 223.2581 234.7613 259.5343 261.4395 290.0509 300.4712 326.2852 333.3105 334.4539 371.4294 381.7632 394.0190 407.8411 444.8774 445.6615 463.3723 507.8840 519.1594 562.8740 563.2260 618.5661 619.2470 676.4046 676.5163 690.6243 694.3197 728.0597 788.9241 790.9281 796.0990 813.2103 857.8992 869.0901 890.1845 890.6103 904.1287 911.5419 927.2798 928.6506 942.1933 949.3819 974.4046 978.9472 983.9306 983.9766 984.8827 994.1452 996.3799 1022.7513 1066.7408 1067.1738 1072.6917 1089.0898 1090.1365 1097.8726 1106.2301 1110.4971 1151.0904 1173.6517 1177.7585 1185.6334 1206.7762 1222.3891 1224.3258 1242.0976 1274.7464 1275.3908 1285.3153 1286.2701 1301.6357 1329.8470 1335.7272 1347.1774 1350.2662 1358.0019 1367.2661 1367.5501 1391.3604 1391.5548 1424.7507 1425.6788 1449.0943 1449.5639 1461.2889 1461.4085 1462.6898 1463.6522 1463.9698 1478.6519 1569.8454 1569.9673 1602.8641 1603.1548 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