Gaussian 09 GINC-KIMIK2024 CBGUSER 000037748 EM64L-G09RevD.01 6-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 283.6476999999998 0 1 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5565.inp" -scrdir="/scratch/" chk=000037748.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 000037748 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38 1.727 1.2291 1.4681 1.4736 1.4624 1.3983 1.4077 1.017 1.5065 1.5321 1.0975 1.0963 1.4054 1.4009 1.0971 1.0985 1.5117 1.0985 1.0971 1.4015 1.3945 1.3947 1.087 1.0957 1.0956 1.0961 1.3931 1.0852 1.0861 1.4729 1.387 1.3878 1.3949 1.395 1.0868 1.3949 1.0871 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 110.2077 110.7955 110.3793 128.3683 115.5502 115.3133 112.8516 108.3828 110.5386 109.3821 107.3581 108.2294 120.2284 120.0509 119.6588 109.862 110.6033 110.7932 108.0809 110.2623 107.1693 113.3119 110.7479 108.403 107.7885 108.4377 108.0033 120.5176 119.5142 119.897 121.3078 118.3455 120.3456 120.3871 120.3197 119.293 110.4946 110.5433 112.2619 106.6424 108.3122 108.3888 120.0364 122.573 117.339 120.037 119.924 120.0366 123.9861 120.978 115.0098 121.4119 117.5179 121.0702 121.9943 118.5331 119.4725 119.4601 121.4643 119.0743 120.0008 120.9208 119.0784 119.9939 120.0092 119.9968 120.0024 120.0096 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -65.9438 174.8244 56.1328 171.5955 52.3637 -66.3279 51.4723 -69.7911 171.8912 174.1775 52.9142 -65.4035 -60.8081 -178.6209 60.2193 176.8311 59.0183 -62.1414 -150.3883 30.0037 19.0069 -160.6011 -0.0051 -178.1593 -169.4213 12.4244 -17.795 165.0756 103.5069 -73.6225 -138.0345 44.8361 48.1153 168.881 -74.2765 -72.6181 48.1476 164.9902 170.1622 -69.0721 47.7704 4.1507 -178.9213 -178.7087 -1.7806 -1.2152 178.385 -178.361 1.2392 -20.5872 162.4965 102.3263 -74.59 -140.9865 42.0972 1.3301 -178.7944 178.2774 -1.8471 179.3864 2.0712 -0.2255 -177.5407 -0.3191 179.1168 179.8041 -0.76 -0.2393 -179.6745 177.2138 -2.2214 60.0025 -119.9943 -121.7825 58.2207 -0.0317 179.9971 179.965 -0.0062 179.9958 0.4167 -0.001 -179.5801 -179.956 0.0213 0.0162 179.9935 -0.0018 -179.9044 179.5874 -0.3151 -0.019 179.9714 -179.9967 -0.0063 0.0118 -179.9787 179.9144 -0.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11551 LenP2D= 36472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.50D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00591 0.00853 0.00929 0.01099 0.01279 0.01332 0.01581 0.01636 0.01688 0.01906 0.02044 0.02068 0.02117 0.02138 0.02156 0.02157 0.02158 0.02160 0.02169 0.02178 0.02194 0.02204 0.02231 0.02257 0.02282 0.03330 0.04468 0.04690 0.04728 0.05577 0.06090 0.06703 0.07084 0.07526 0.08387 0.08994 0.09211 0.10062 0.10099 0.12012 0.15476 0.15701 0.15982 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16050 0.16135 0.17533 0.19714 0.20483 0.22013 0.22118 0.22652 0.23186 0.23579 0.24328 0.24868 0.24968 0.25074 0.25280 0.25469 0.28375 0.28643 0.30521 0.31106 0.33842 0.33884 0.33944 0.34001 0.34024 0.34060 0.34102 0.34141 0.34166 0.34266 0.34428 0.34880 0.35157 0.35187 0.35200 0.35262 0.35267 0.35355 0.35496 0.36637 0.39082 0.41570 0.41975 0.42376 0.43027 0.44586 0.44852 0.45132 0.45919 0.46152 0.46523 0.46601 0.46775 0.47429 0.50897 0.54510 0.91368 RFO step: Lambda=-7.29707585D-07. 1 2 3 0.00167040 0.00000219 0.00000000 0.00000293 0.00000248 0.00000248 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 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 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 3.43916 2.38921 2.79066 2.79173 2.78482 2.69657 2.63904 1.93152 2.88314 2.91190 2.09707 2.09919 2.67525 2.70657 2.08859 2.11972 2.87968 2.12580 2.09153 2.67691 2.67880 2.66153 2.07256 2.08691 2.08816 2.11672 2.66520 2.06124 2.06979 2.86495 2.67421 2.68685 2.66215 2.66703 2.07144 2.67083 2.06691 2.67031 2.06879 2.06915 1.93459 1.97676 1.95147 2.25230 2.02411 2.00641 1.95712 1.91835 1.93601 1.89150 1.87978 1.87867 2.09546 2.11306 2.07462 1.91828 1.89725 1.94929 1.91359 1.91134 1.87335 1.97371 1.93715 1.89233 1.89264 1.90581 1.85856 2.11553 2.09638 2.07121 2.04895 2.12494 2.10919 2.10089 2.08503 2.09726 1.91642 1.91359 1.97764 1.88385 1.88749 1.88227 2.07950 2.08602 2.11766 2.10520 2.09669 2.08126 2.18053 2.13545 1.96653 2.14845 2.07833 2.05406 2.10433 2.05177 2.12663 2.11672 2.07503 2.09082 2.08470 2.08980 2.10867 2.08970 2.09351 2.09993 2.09453 2.08582 2.10283 -1.16671 3.02203 0.95835 2.90667 0.81222 -1.25146 0.85859 -1.27295 2.97470 3.08232 0.95078 -1.08476 -1.00760 -3.07456 1.10487 3.07473 1.00778 -1.09598 -3.07147 0.08578 0.03957 -3.08637 0.04734 -3.05523 -3.06395 0.11666 -0.27901 2.87343 1.82616 -1.30459 -2.38150 0.77094 0.84970 2.93419 -1.29784 -1.27095 0.81355 2.86470 2.98449 -1.21420 0.83696 -0.00749 3.12204 3.12350 -0.03016 0.04292 -3.11418 -3.08796 0.03813 -0.27382 2.87966 1.88244 -1.24726 -2.38229 0.77119 0.00433 -3.14022 3.13416 -0.01038 3.10566 -0.03910 -0.01974 3.11868 0.01462 -3.13676 -3.12400 0.00780 -0.00682 -3.13871 3.13800 0.00611 0.94566 -2.12055 -2.23381 0.98317 0.10864 -3.06629 -3.10736 0.00090 3.06531 -0.03849 -0.00497 -3.10877 3.11365 -0.02427 0.00443 -3.13349 0.00365 -3.12797 3.10712 -0.02450 -0.00578 3.13410 3.13209 -0.01121 0.00182 -3.13804 3.13341 -0.00646 -0.00001 0.00009 0.00010 0.00013 0.00016 0.00004 -0.00008 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00002 0.00009 0.00001 0.00006 -0.00001 0.00009 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00004 0.00002 0.00023 0.00012 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00023 0.00012 0.00012 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00015 0.00007 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00009 0.00011 0.00000 0.00001 -0.00001 -0.00010 0.00012 -0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00009 -0.00003 0.00002 -0.00008 0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 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0.00052 -0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00009 -0.00001 -0.00001 0.00002 -0.00009 0.00017 -0.00009 0.00004 -0.00017 0.00012 0.00004 -0.00012 0.00008 -0.00005 0.00001 0.00004 0.00004 -0.00011 0.00007 -0.00043 -0.00048 -0.00036 0.00029 0.00024 0.00036 0.00163 0.00181 0.00184 0.00073 0.00092 0.00095 -0.00100 -0.00117 -0.00109 -0.00004 -0.00021 -0.00013 -0.00189 -0.00237 -0.00063 -0.00111 0.00184 0.00194 0.00060 0.00070 0.00095 0.00075 0.00122 0.00103 0.00077 0.00057 -0.00080 -0.00079 -0.00059 -0.00088 -0.00087 -0.00067 -0.00070 -0.00068 -0.00049 0.00025 0.00034 0.00044 0.00053 -0.00046 0.00001 -0.00066 -0.00018 -0.00163 -0.00171 -0.00196 -0.00205 -0.00176 -0.00185 -0.00046 -0.00085 -0.00038 -0.00077 0.00026 0.00129 -0.00024 0.00079 0.00004 -0.00048 0.00043 -0.00009 0.00031 0.00083 -0.00074 -0.00023 0.00037 0.00035 0.00026 0.00025 0.00008 -0.00031 0.00010 -0.00029 0.00016 0.00025 0.00014 0.00024 -0.00017 -0.00009 0.00021 0.00029 0.00008 -0.00002 -0.00003 -0.00013 0.00002 0.00002 -0.00006 -0.00006 -0.00016 -0.00016 -0.00006 -0.00006 -0.00053 0.00009 0.00040 0.00051 0.00056 0.00012 -0.00002 0.00001 -0.00005 -0.00012 0.00017 0.00004 0.00003 0.00015 0.00005 0.00023 -0.00012 0.00030 -0.00006 0.00008 0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00018 -0.00005 0.00009 0.00006 0.00080 0.00040 -0.00003 0.00004 -0.00002 0.00011 -0.00001 0.00009 -0.00001 -0.00001 0.00005 -0.00070 -0.00063 -0.00033 -0.00064 0.00037 0.00029 0.00035 -0.00033 0.00014 0.00013 0.00012 -0.00043 0.00008 0.00011 -0.00019 0.00010 -0.00021 -0.00035 0.00011 0.00022 0.00014 -0.00038 -0.00036 0.00009 0.00021 0.00049 -0.00001 -0.00011 0.00005 0.00007 -0.00003 -0.00017 0.00020 0.00004 -0.00006 0.00002 -0.00017 -0.00024 -0.00021 0.00045 0.00013 0.00009 -0.00011 -0.00059 0.00070 0.00002 0.00006 -0.00009 -0.00013 0.00054 -0.00037 -0.00019 0.00007 0.00011 -0.00021 0.00054 -0.00033 0.00011 -0.00055 0.00043 0.00014 -0.00030 0.00016 -0.00018 0.00004 0.00013 0.00014 -0.00026 0.00012 -0.00039 -0.00045 -0.00028 0.00112 0.00106 0.00123 0.00246 0.00274 0.00290 0.00082 0.00109 0.00125 -0.00180 -0.00210 -0.00191 -0.00008 -0.00038 -0.00019 -0.00127 -0.00114 -0.00050 -0.00037 0.00053 -0.00040 -0.00023 -0.00117 0.00122 0.00150 0.00139 0.00167 0.00073 0.00101 -0.00133 -0.00146 -0.00109 -0.00122 -0.00136 -0.00099 -0.00085 -0.00098 -0.00062 0.00087 0.00097 0.00060 0.00070 -0.00044 -0.00058 -0.00017 -0.00031 -0.00286 -0.00296 -0.00344 -0.00354 -0.00307 -0.00317 -0.00068 -0.00096 -0.00058 -0.00086 -0.00025 -0.00017 -0.00010 -0.00003 0.00026 -0.00039 0.00055 -0.00011 0.00013 0.00078 0.00005 0.00070 0.00028 0.00053 0.00117 0.00142 -0.00010 -0.00027 -0.00035 -0.00052 0.00013 0.00015 0.00039 0.00041 0.00016 0.00026 0.00034 0.00044 -0.00007 0.00017 -0.00011 0.00013 0.00000 0.00002 -0.00011 -0.00009 -0.00013 -0.00015 -0.00037 -0.00039 3.43863 2.38931 2.79106 2.79225 2.78538 2.69669 2.63902 1.93153 2.88309 2.91178 2.09724 2.09923 2.67529 2.70672 2.08864 2.11996 2.87956 2.12609 2.09147 2.67699 2.67883 2.66157 2.07256 2.08690 2.08813 2.11690 2.66515 2.06133 2.06985 2.86576 2.67461 2.68682 2.66218 2.66701 2.07155 2.67082 2.06699 2.67030 2.06878 2.06921 1.93390 1.97613 1.95115 2.25166 2.02448 2.00670 1.95747 1.91802 1.93614 1.89162 1.87990 1.87823 2.09554 2.11317 2.07443 1.91839 1.89704 1.94893 1.91370 1.91156 1.87349 1.97333 1.93678 1.89242 1.89284 1.90630 1.85855 2.11542 2.09643 2.07128 2.04891 2.12477 2.10939 2.10092 2.08498 2.09728 1.91625 1.91335 1.97743 1.88430 1.88762 1.88236 2.07939 2.08543 2.11836 2.10522 2.09676 2.08117 2.18040 2.13598 1.96616 2.14826 2.07839 2.05417 2.10412 2.05230 2.12630 2.11684 2.07448 2.09125 2.08484 2.08950 2.10883 2.08953 2.09356 2.10006 2.09467 2.08556 2.10296 -1.16710 3.02158 0.95807 2.90779 0.81328 -1.25023 0.86106 -1.27021 2.97760 3.08314 0.95187 -1.08351 -1.00941 -3.07666 1.10296 3.07464 1.00739 -1.09617 -3.07274 0.08464 0.03907 -3.08674 0.04787 -3.05563 -3.06419 0.11550 -0.27779 2.87493 1.82755 -1.30292 -2.38077 0.77195 0.84837 2.93274 -1.29893 -1.27217 0.81219 2.86371 2.98364 -1.21518 0.83634 -0.00662 3.12301 3.12410 -0.02946 0.04247 -3.11476 -3.08813 0.03782 -0.27668 2.87670 1.87900 -1.25080 -2.38536 0.76802 0.00365 -3.14118 3.13358 -0.01124 3.10541 -0.03927 -0.01985 3.11865 0.01488 -3.13715 -3.12345 0.00769 -0.00669 -3.13794 3.13805 0.00681 0.94593 -2.12002 -2.23264 0.98459 0.10854 -3.06656 -3.10771 0.00038 3.06544 -0.03834 -0.00458 -3.10836 3.11381 -0.02400 0.00477 -3.13304 0.00358 -3.12780 3.10701 -0.02438 -0.00579 3.13412 3.13198 -0.01130 0.00170 -3.13819 3.13304 -0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000043 0.009168 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.754850e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38 1.8199 1.2643 1.4768 1.4773 1.4737 1.427 1.3965 1.0221 1.5257 1.5409 1.1097 1.1108 1.4157 1.4323 1.1052 1.1217 1.5239 1.1249 1.1068 1.4166 1.4176 1.4084 1.0968 1.1043 1.105 1.1201 1.4104 1.0908 1.0953 1.5161 1.4151 1.4218 1.4087 1.4113 1.0962 1.4133 1.0938 1.4131 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 110.8441 113.26 111.8113 129.0472 115.9732 114.959 112.1345 109.9133 110.925 108.3747 107.7033 107.6397 120.0609 121.0693 118.867 109.9096 108.7046 111.686 109.6405 109.5117 107.3349 113.0852 110.9903 108.4225 108.44 109.195 106.4874 121.2111 120.1139 118.6715 117.396 121.7504 120.8475 120.372 119.4637 120.1641 109.8027 109.6406 113.3106 107.9367 108.1454 107.8459 119.1466 119.5201 121.333 120.6188 120.1316 119.2473 124.9351 122.3521 112.6737 123.0972 119.0793 117.6889 120.5691 117.5575 121.8471 121.2793 118.8903 119.7951 119.4446 119.7369 120.8181 119.7312 119.9494 120.317 120.0078 119.5086 120.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -66.8476 173.1496 54.9093 166.5397 46.5369 -71.7034 49.1938 -72.9344 170.4379 176.604 54.4758 -62.152 -57.7315 -176.159 63.3045 176.1689 57.7413 -62.7952 -175.982 4.9148 2.2674 -176.8357 2.7125 -175.0517 -175.5516 6.6842 -15.9862 164.6353 104.6312 -74.7473 -136.4498 44.1716 48.6842 168.117 -74.3605 -72.82 46.6128 164.1353 170.9988 -69.5685 47.954 -0.4289 178.88 178.9632 -1.7279 2.4589 -178.4295 -176.9269 2.1847 -15.6887 164.9926 107.8558 -71.4629 -136.4953 44.1861 0.248 -179.9211 179.5743 -0.5948 177.9412 -2.2405 -1.1313 178.687 0.8378 -179.7231 -178.992 0.4472 -0.3908 -179.8349 179.7943 0.3502 54.182 -121.4987 -127.9877 56.3316 6.2246 -175.6853 -178.0383 0.0518 175.6293 -2.2055 -0.2847 -178.1195 178.3988 -1.3903 0.2537 -179.5355 0.2094 -179.2193 178.0248 -1.4039 -0.3313 179.5707 179.4555 -0.6425 0.1046 -179.7965 179.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6476999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146572 0.000000 8.331296 7.088822 0.000000 4.099845 2.329529 5.097670 0.000000 6.028121 5.017882 2.455788 2.884121 0.000000 5.978011 4.271569 2.849077 2.439996 1.506524 0.000000 7.169438 6.383172 1.468106 4.374171 1.532054 2.531693 0.000000 8.248163 6.644998 1.473633 4.973346 2.932996 2.533356 2.412789 0.000000 7.154116 5.236865 2.493953 3.715474 2.525200 1.405400 2.844950 1.511656 0.000000 5.115660 2.963709 4.239651 1.398306 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0.77532 0.10884 0.10257 0.23585 1.17436 0.81407 0.75327 0.52596 0.92323 0.94402 0.76198 -0.02972 0.15104 0.24224 1.17443 0.81393 0.78750 0.24497 0.88639 0.87171 0.77113 0.11465 0.07436 0.15801 1.17423 0.81377 0.75388 0.38265 0.89681 0.83773 0.92590 -0.02559 0.12588 -0.27566 1.17433 0.81381 0.74243 0.70605 0.92310 0.86427 0.82096 0.16960 0.19130 -0.01732 1.17434 0.81397 0.75327 0.53338 0.89603 0.81464 0.92809 0.17869 0.18820 0.11615 1.17435 0.81403 0.75435 0.49829 0.87566 0.81614 0.94066 0.10088 0.15681 0.09400 1.17437 0.81412 0.75568 0.50444 0.87456 0.81177 0.94168 0.04208 0.17037 0.14557 1.17439 0.81413 0.75813 0.51037 0.89338 0.81578 0.91356 0.16507 0.20567 -0.02958 0.51513 0.24304 0.51668 0.27218 0.51998 0.25359 0.51958 0.28017 0.51725 0.28112 0.51847 0.24235 0.52113 0.23981 0.51706 0.24794 0.51678 0.25353 0.51789 0.28998 0.51443 0.20388 0.52062 0.24741 0.49931 0.16461 0.51762 0.21107 0.51539 0.22514 0.51946 0.23897 0.51879 0.23882 -0.8106 4.3457 1.5368 4.6801 -110.4212 -128.5074 -130.6483 10.9407 10.4484 -4.1678 12.7711 -5.3151 -7.4560 10.9407 10.4484 -4.1678 -29.2572 -13.5395 58.8443 -37.1365 50.9168 15.5024 9.7847 2.8578 25.4733 8.6845 -8078.1640 -1743.3540 -914.8359 341.9737 195.3903 94.3024 -32.4966 192.7523 18.1717 -1700.6451 -1646.0755 -481.1889 -15.8956 68.0912 46.6001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247261 0.000000 8.943139 7.258164 0.000000 4.221351 2.360287 5.098160 0.000000 6.569543 5.193549 2.470838 2.877029 0.000000 6.386998 4.425151 2.862083 2.443031 1.525693 0.000000 7.877830 6.647595 1.476756 4.379546 1.540913 2.544357 0.000000 8.839345 6.872308 1.477322 5.003755 2.969652 2.561661 2.432254 0.000000 7.581687 5.411093 2.504005 3.736942 2.548681 1.415684 2.846529 1.523860 0.000000 5.307204 3.020737 4.284342 1.426961 2.575756 1.432254 3.875017 3.864214 2.452201 0.000000 7.834433 5.348240 3.794521 4.244057 3.851827 2.454202 4.250343 2.529856 1.416560 2.818257 0.000000 10.278283 8.720684 1.473662 6.539806 3.797576 4.317862 2.464001 2.443756 3.813524 5.746374 4.964548 0.000000 5.668816 2.923077 5.152602 2.484870 3.879484 2.478493 5.003750 4.366382 2.843052 1.417561 2.448716 6.571198 0.000000 6.981727 4.279084 4.943388 3.759012 4.364545 2.838973 5.140440 3.832991 2.451082 2.438460 1.408421 6.230968 1.410365 0.000000 3.186135 1.264317 6.493067 1.396520 4.248692 3.786892 5.750278 6.339047 4.991463 2.548967 5.259458 7.936324 3.056626 4.463422 0.000000 2.816795 2.438932 7.256645 2.425085 4.858656 4.823745 6.347754 7.365173 6.155725 3.816768 6.617016 8.636804 4.535552 5.930384 1.516069 0.000000 1.819925 3.139695 8.372942 3.597113 5.920990 5.955830 7.330664 8.485184 7.286799 4.950144 7.723234 9.714040 5.581906 6.980211 2.577623 1.415132 0.000000 4.122157 3.519542 7.213890 2.994424 4.914672 5.117073 6.376996 7.530784 6.459361 4.334286 7.061923 8.536734 5.202712 6.526219 2.532854 1.421822 2.427770 0.000000 2.769285 4.471021 9.309182 4.789560 6.849007 7.092261 8.207130 9.580199 8.467788 6.194400 9.001924 10.588840 6.915074 8.315000 3.872262 2.467993 1.408747 2.819830 0.000000 4.631446 4.746449 8.276432 4.352186 5.995739 6.400430 7.363901 8.741905 7.763619 5.711535 8.438631 9.514577 6.611133 7.935867 3.841596 2.469249 2.812567 1.411330 2.447839 0.000000 4.094387 5.130403 9.265158 5.092315 6.880792 7.282837 8.221819 9.694582 8.676726 6.513249 9.317278 10.497258 7.354459 8.732881 4.363805 2.850369 2.437134 2.442682 1.413342 1.413068 0.000000 6.842164 5.359617 2.811157 3.034335 1.109723 2.170841 2.164250 3.537874 3.172144 2.984058 4.418493 4.065504 4.296720 4.865438 4.328262 4.739872 5.910521 4.479603 6.705813 5.477661 6.517475 0.000000 5.784204 4.936925 3.409150 2.675855 1.110843 2.184558 2.156249 3.887348 3.368357 2.799926 4.558329 4.606514 4.164074 4.868642 3.904616 4.326806 5.205231 4.524044 6.091104 5.518346 6.227536 1.792363 0.000000 8.304271 7.327293 2.109308 4.990648 2.177342 3.485169 1.105233 3.380368 3.906529 4.726058 5.320085 2.608118 5.953380 6.185969 6.313792 6.681457 7.614383 6.543151 8.330790 7.359593 8.215039 2.409192 2.549061 0.000000 7.818835 6.841305 2.159456 4.707694 2.187978 2.917479 1.121709 2.679464 3.095644 4.157558 4.375424 2.854845 5.184933 5.259898 6.019791 6.674593 7.513675 6.907531 8.440169 7.904492 8.617676 3.082381 2.411780 1.794034 0.000000 9.111814 7.357563 2.153724 5.583701 3.580056 3.197883 2.818623 1.124923 2.161494 4.429744 2.896621 2.683168 4.834610 4.199675 6.882569 7.942776 8.951872 8.250155 10.080825 9.461228 10.311278 4.346878 4.296154 3.756753 2.606345 0.000000 9.702856 7.487944 2.107347 5.740726 3.877090 3.356479 3.376392 1.106791 2.157820 4.533878 2.713984 2.696513 4.829988 4.078284 7.036546 8.107120 9.298259 8.194336 10.398689 9.418904 10.452007 4.243900 4.875322 4.200286 3.730475 1.788055 0.000000 8.869069 6.362927 4.139178 5.340487 4.724006 3.443751 4.852592 2.714207 2.176663 3.914948 1.096750 5.065701 3.441598 2.176892 6.339866 7.709980 8.811264 8.137745 10.096677 9.511798 10.409502 5.283524 5.488240 5.908738 4.918629 2.886726 2.549581 0.000000 10.529496 9.148337 2.119894 6.868490 4.035909 4.866688 2.706418 3.398351 4.619712 6.269489 5.865922 1.104346 7.241477 7.057160 8.250982 8.774754 9.829631 8.534747 10.579697 9.381991 10.373512 4.103160 4.753149 2.377702 3.236373 3.718715 3.677879 6.063438 0.000000 11.056949 9.247956 2.118347 7.155370 4.571893 4.857106 3.411423 2.677995 4.120701 6.245645 5.068537 1.105006 6.912349 6.399850 8.541217 9.320099 10.469947 9.179006 11.376628 10.194194 11.249686 4.738228 5.490049 3.625219 3.848650 2.987724 2.455947 4.976251 1.786687 0.000000 10.496144 9.126801 2.175486 6.996716 4.273815 4.751162 2.809869 2.780206 4.179047 6.169984 5.253281 1.120118 6.945127 6.543334 8.379784 9.115852 10.097583 9.150527 11.003708 10.138039 11.022443 4.760875 4.919873 2.999455 2.749983 2.541305 3.156312 5.274696 1.801311 1.798425 0.000000 5.152208 2.194534 6.211251 2.719102 4.747269 3.461136 5.978515 5.457132 3.933715 2.173241 3.443567 7.643214 1.090761 2.186053 2.750867 4.251601 5.182658 5.057872 6.536883 6.437730 7.072386 5.087148 4.880008 6.882124 6.142347 5.902942 5.900372 4.351361 8.281941 7.992465 8.018177 0.000000 7.490239 4.704857 5.917239 4.646921 5.459774 3.934246 6.198524 4.704515 3.443725 3.429355 2.175331 7.135558 2.167546 1.095287 5.137356 6.639460 7.625469 7.297836 8.984695 8.707070 9.463385 5.942199 5.942056 7.255793 6.272343 4.978577 4.797424 2.509347 8.011880 7.209083 7.410487 2.512829 0.000000 4.465201 3.218697 4.804915 1.022116 2.399619 2.558426 3.906686 5.005047 3.966660 2.087692 4.760162 6.180196 3.372913 4.524555 2.049301 2.461613 3.599884 2.717930 4.597481 3.940744 4.733958 2.414933 2.021875 4.330665 4.314795 5.608937 5.808122 5.836841 6.361185 6.885102 6.662015 3.726234 5.491782 0.000000 4.990406 3.694866 6.569248 2.807399 4.450963 4.609110 5.905799 6.899636 5.874862 3.940876 6.491401 7.891186 4.826701 6.048111 2.713299 2.174655 3.420828 1.096161 3.915656 2.175057 3.435437 3.855925 4.302968 6.091625 6.571908 7.719141 7.464552 7.531830 7.895027 8.445683 8.597165 4.811837 6.844051 2.536945 0.000000 2.871171 5.208379 10.207519 5.704322 7.738203 7.986298 9.045575 10.462153 9.350147 7.078898 9.858918 11.464305 7.745505 9.139393 4.745729 3.450987 2.170125 3.913482 1.093760 3.444250 2.185812 7.668674 6.906467 9.156761 9.189030 10.893822 11.318317 10.947496 11.454214 12.289413 11.815899 7.315838 9.770196 5.537261 5.009320 0.000000 5.726183 5.628107 8.493821 5.052188 6.369840 6.881154 7.662472 9.076776 8.203517 6.325534 8.939318 9.660271 7.265866 8.527161 4.706831 3.456941 3.907273 2.175557 3.441888 1.094758 2.181060 5.688580 6.004740 7.549520 8.314742 9.870260 9.686050 9.982933 9.432843 10.294180 10.363367 7.163185 9.319435 4.560427 2.502663 4.353808 0.000000 4.941737 6.200470 10.150240 6.162683 7.801368 8.297942 9.083293 10.661538 9.697397 7.581293 10.378519 11.328283 8.443957 9.818168 5.458428 3.945278 3.427532 3.438865 2.172772 2.182997 1.094949 7.387417 7.132344 8.983144 9.491353 11.284611 11.418975 11.468622 11.128645 12.094557 11.861736 8.161249 10.552662 5.748903 4.345243 2.513072 2.521150 0.000000 0.5185083 0.1350614 0.1182356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11465 LenP2D= 36153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.18167135535 -1301.13918846285 0.042482892507 -1301.40881304214 -0.269624579290 -1301.39566719567 0.013145846465 -1301.55384768649 -0.158180490814 -1301.57687163509 -0.023023948604 -1301.57899778967 -0.002126154581 -1301.57923800791 -0.000240218243 -1301.57925466379 -0.000016655881 -1301.57925796561 -0.000003301818 -1301.57935998072 -0.000102015104 -1301.57936045181 -0.000000471092 -1301.57936027738 0.000000174431 -1301.57936062946 -0.000000352087 -1301.57936063949 -0.000000010025 -1301.57936064010 -0.000000000607 -1301.57936064030 -0.000000000202 -1301.57936064033 -0.000000000030 -1301.57936064 18 1.297367009212e+03 -6.453474964771e+03 2.153696637782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18931319e-01 1.70971295e+00 6.04628019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007857073 -0.010985421 -0.038337708 0.000596064 -0.048251006 -0.018626300 -0.000107742 0.001814059 0.003715544 0.017436969 0.018735610 0.000371757 -0.002155656 0.000806957 -0.004975057 -0.006090554 0.011922837 0.000148515 0.007185861 -0.000794146 0.011078147 0.004717327 -0.000158608 0.012425030 -0.000195518 0.003378408 -0.002173712 0.005256309 -0.016653518 -0.001433454 -0.009099340 -0.002434720 -0.000844296 -0.002668007 0.003485624 0.009848909 0.001460259 -0.020945930 0.005864506 -0.003206441 -0.005088677 -0.000334295 -0.020732452 0.020208934 0.011523103 -0.020431527 0.000025496 0.000241602 0.017519711 0.011216216 0.016867294 0.005402597 0.008735773 0.015722159 0.010702615 0.004559665 -0.007289463 0.003000251 0.003470699 0.014270053 0.007044694 0.005484476 0.002777707 0.000881365 0.005983707 0.005897366 0.007810392 0.002110189 -0.003781929 -0.003382282 0.005601790 0.001639277 0.000472392 -0.002763682 -0.014271840 -0.006525278 -0.001967326 -0.014015858 -0.005866233 -0.001146792 0.001701588 -0.006983165 -0.001249660 0.000094799 0.002393921 0.005544254 0.000914840 -0.004717709 -0.003574284 0.002537048 -0.004652590 0.000120770 -0.014265289 0.006703595 0.002015920 -0.002113642 0.000062175 -0.006059665 0.000814429 0.003436565 0.004917060 0.001758348 -0.005365944 -0.003108642 0.001797033 0.001539319 0.000072592 -0.005599743 0.001390110 0.001642088 0.005866840 0.005025019 0.003328954 0.000186691 0.048251006 0.009771583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.59766316776 -1301.59813710301 -0.000473935250 -1301.59813464720 0.000002455808 -1301.59813892547 -0.000004278270 -1301.59823184096 -0.000092915487 -1301.59823075503 0.000001085930 -1301.59823242192 -0.000001666888 -1301.59823249624 -0.000000074318 -1301.59823258706 -0.000000090825 -1301.59823259143 -0.000000004368 -1301.59823259157 -0.000000000138 -1301.59823259156 0.000000000010 -1301.59823259 12 1.296056010354e+03 -6.396358880919e+03 2.125899972298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -100.704380 -18.744340 -14.047420 -13.995903 -10.015035 -9.979956 -9.951797 -9.943370 -9.933363 -9.931364 -9.931044 -9.928976 -9.927903 -9.927418 -9.917390 -9.916599 -9.914214 -9.913636 -9.901143 -9.898498 -9.894521 -9.183331 -7.009304 -6.995462 -6.994679 -0.957862 -0.869721 -0.851896 -0.819575 -0.775833 -0.767453 -0.719445 -0.714539 -0.692823 -0.680493 -0.665126 -0.631912 -0.601016 -0.588960 -0.572072 -0.563855 -0.550768 -0.521011 -0.503062 -0.491029 -0.474759 -0.445451 -0.439047 -0.436532 -0.431001 -0.421012 -0.412398 -0.410371 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57.403625 57.399440 57.401754 57.406928 57.410748 57.400051 57.394371 57.395778 57.392907 57.392387 57.396705 57.383473 57.386489 80.072149 80.072691 105.844250 561.971246 1.296056010354D+03 PT3381.900S Sat May 6 18:08:41 2017 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.030056 -0.182598 -0.062529 -0.486210 -0.542796 0.063924 -0.421164 -0.505402 0.346310 0.356697 -0.431020 -0.641479 -0.371492 -0.260451 0.102915 0.390404 -0.388522 -0.396761 -0.225180 -0.234638 -0.220902 0.241833 0.211139 0.226436 0.200251 0.201635 0.239184 0.239054 0.235001 0.229687 0.192128 0.281689 0.231970 0.336079 0.271318 0.259471 0.241573 0.242388 0.00000 -9.97996 -9.95180 -9.94337 -9.93336 -9.93136 -9.93104 -9.92898 -9.92790 -9.92742 -9.91739 -9.91660 -9.91421 -9.91364 -9.90114 -9.89850 -9.89452 -9.18333 -7.00930 -6.99546 -6.99468 -0.95786 -0.86972 -0.85190 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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 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0.21092 0.13282 0.12976 1.17439 0.81407 0.75484 0.51861 0.89219 0.82836 0.89334 0.12612 0.10710 0.11891 1.17441 0.81416 0.75546 0.51670 0.87710 0.83873 0.89175 0.01958 0.17928 0.16314 1.17443 0.81416 0.75820 0.52819 0.90081 0.83449 0.86414 0.12726 0.17773 0.03697 0.50956 0.25259 0.51211 0.28849 0.51654 0.26332 0.51035 0.29607 0.50702 0.30148 0.51452 0.24850 0.51642 0.25074 0.51343 0.25727 0.51287 0.26068 0.50855 0.30310 0.50614 0.18625 0.51599 0.25617 0.49592 0.16002 0.51407 0.22476 0.51104 0.22948 0.51463 0.24761 0.51442 0.24658 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.023639 -0.217590 -0.079370 -0.471633 -0.521444 0.061593 -0.410100 -0.487862 0.338370 0.331798 -0.417359 -0.623284 -0.381294 -0.239598 0.125946 0.345019 -0.314458 -0.373780 -0.227939 -0.230304 -0.216369 0.237856 0.199403 0.220137 0.193576 0.191502 0.236979 0.232834 0.229298 0.226457 0.188352 0.307602 0.227843 0.344057 0.261161 0.259485 0.237758 0.238998 0.00000 -6.57961121e-01 2.09431644e+00 3.57772020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6724 5.3232 0.9094 5.6534 -110.7564 -129.1367 -132.5651 13.3939 7.1152 -0.0856 13.3964 -4.9840 -8.4124 13.3939 7.1152 -0.0856 -58.4707 27.5711 48.3505 -49.4805 73.7642 16.6801 -5.5564 16.5251 21.3218 14.0403 -8349.8898 -2013.3953 -756.6768 445.1652 141.0735 213.4483 -133.4158 188.4442 -123.3368 -1803.3440 -1715.2741 -484.6506 -29.2861 85.5290 71.5935 0 -1301.5982326 7.609E-9 6.921E-5 9.9598641,-3.7054616,-6.2544025,9.9580668,5.2899795,-0.0636503 C01 [X(C17H17Cl1N2O1)] -0.6579611 2.0943164 0.357772 @ -0.000036418 0.000001167 0.000020867 -0.000076583 -0.000092034 -0.000039657 0.000092057 -0.000004346 0.000194329 0.000133563 0.000123803 -0.000057691 -0.000132901 -0.000027848 -0.000079468 -0.000007046 0.000127769 0.000008152 0.000153158 0.000014818 -0.000048830 0.000024390 -0.000197940 0.000047338 -0.000006078 0.000038852 -0.000008869 -0.000030836 -0.000168661 -0.000014013 0.000011018 -0.000028619 0.000005537 -0.000161231 0.000143531 0.000046821 -0.000039684 -0.000085655 0.000027118 0.000002858 0.000060407 -0.000046038 -0.000169816 -0.000171807 0.000081541 -0.000030525 0.000198795 0.000069947 0.000183211 -0.000006310 -0.000125386 0.000111408 0.000070715 0.000014151 -0.000001320 0.000044835 0.000076912 -0.000003861 0.000023243 0.000000625 -0.000057985 -0.000028089 0.000028606 0.000044306 0.000013972 0.000036888 0.000018380 0.000011721 0.000015029 -0.000025771 0.000012019 0.000024344 -0.000033898 -0.000013326 -0.000054106 -0.000030604 0.000025070 -0.000087081 -0.000029421 0.000013983 -0.000042367 0.000000689 0.000002996 0.000014771 0.000028292 -0.000013695 -0.000005647 0.000012230 -0.000045307 -0.000016807 -0.000007809 -0.000006656 -0.000053606 0.000094721 0.000049026 -0.000027616 0.000011544 -0.000020938 0.000010943 -0.000000635 -0.000002956 0.000024703 -0.000050510 -0.000050299 -0.000008907 -0.000002895 -0.000008147 -0.000032151 -0.000004997 -0.000011646 0.000011898 0.000019000 0.000007554 -0.000012279 283.6476999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000037748 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6476999999998 0 1 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21636.inp" -scrdir="/scratch/" chk=000037748-Freq.chk nprocshared=4 mem=3GB #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 000037748 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000080 0.036765 0.012147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.244809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.8045940698 252 584 252 79 79 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 38 38 38 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 0 283.6476999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247261 0.000000 8.943140 7.258164 0.000000 4.221352 2.360288 5.098159 0.000000 6.569544 5.193549 2.470838 2.877028 0.000000 6.386998 4.425152 2.862083 2.443031 1.525693 0.000000 7.877831 6.647596 1.476756 4.379546 1.540913 2.544356 0.000000 8.839346 6.872309 1.477322 5.003755 2.969652 2.561661 2.432253 0.000000 7.581687 5.411093 2.504005 3.736942 2.548679 1.415683 2.846528 1.523860 0.000000 5.307205 3.020737 4.284342 1.426961 2.575755 1.432253 3.875017 3.864214 2.452200 0.000000 7.834433 5.348240 3.794522 4.244057 3.851827 2.454202 4.250343 2.529856 1.416561 2.818258 0.000000 10.278283 8.720684 1.473662 6.539806 3.797576 4.317862 2.464001 2.443756 3.813524 5.746373 4.964548 0.000000 5.668817 2.923077 5.152603 2.484870 3.879484 2.478494 5.003751 4.366382 2.843052 1.417562 2.448716 6.571198 0.000000 6.981728 4.279084 4.943388 3.759012 4.364544 2.838973 5.140440 3.832992 2.451082 2.438460 1.408422 6.230968 1.410364 0.000000 3.186135 1.264318 6.493067 1.396521 4.248692 3.786892 5.750277 6.339047 4.991462 2.548967 5.259458 7.936324 3.056626 4.463422 0.000000 2.816796 2.438933 7.256645 2.425085 4.858657 4.823746 6.347754 7.365173 6.155725 3.816768 6.617017 8.636804 4.535552 5.930383 1.516069 0.000000 1.819924 3.139696 8.372942 3.597113 5.920990 5.955831 7.330665 8.485184 7.286798 4.950145 7.723235 9.714040 5.581907 6.980211 2.577623 1.415132 0.000000 4.122156 3.519542 7.213890 2.994424 4.914672 5.117073 6.376997 7.530785 6.459361 4.334287 7.061924 8.536734 5.202713 6.526219 2.532854 1.421822 2.427770 0.000000 2.769285 4.471022 9.309182 4.789561 6.849008 7.092262 8.207131 9.580200 8.467788 6.194401 9.001925 10.588841 6.915075 8.315000 3.872263 2.467994 1.408748 2.819830 0.000000 4.631446 4.746450 8.276432 4.352186 5.995739 6.400430 7.363901 8.741905 7.763619 5.711535 8.438632 9.514577 6.611133 7.935867 3.841596 2.469249 2.812567 1.411330 2.447839 0.000000 4.094387 5.130404 9.265159 5.092316 6.880793 7.282838 8.221820 9.694582 8.676726 6.513250 9.317279 10.497259 7.354460 8.732881 4.363805 2.850370 2.437135 2.442682 1.413342 1.413068 0.000000 6.842165 5.359617 2.811157 3.034334 1.109722 2.170841 2.164250 3.537874 3.172143 2.984058 4.418494 4.065503 4.296720 4.865437 4.328261 4.739872 5.910521 4.479604 6.705814 5.477661 6.517475 0.000000 5.784205 4.936926 3.409150 2.675855 1.110844 2.184559 2.156249 3.887348 3.368357 2.799926 4.558329 4.606514 4.164075 4.868642 3.904616 4.326806 5.205232 4.524044 6.091105 5.518346 6.227537 1.792363 0.000000 8.304271 7.327293 2.109308 4.990647 2.177342 3.485169 1.105234 3.380368 3.906528 4.726058 5.320085 2.608118 5.953381 6.185969 6.313792 6.681457 7.614383 6.543152 8.330791 7.359592 8.215040 2.409192 2.549060 0.000000 7.818835 6.841305 2.159456 4.707694 2.187978 2.917479 1.121708 2.679463 3.095643 4.157558 4.375424 2.854844 5.184933 5.259897 6.019790 6.674592 7.513674 6.907531 8.440169 7.904491 8.617677 3.082380 2.411779 1.794033 0.000000 9.111814 7.357563 2.153725 5.583700 3.580056 3.197882 2.818623 1.124922 2.161495 4.429743 2.896621 2.683169 4.834610 4.199675 6.882569 7.942776 8.951872 8.250155 10.080826 9.461227 10.311278 4.346878 4.296154 3.756754 2.606345 0.000000 9.702857 7.487944 2.107347 5.740725 3.877090 3.356478 3.376391 1.106792 2.157821 4.533878 2.713984 2.696514 4.829988 4.078285 7.036546 8.107120 9.298259 8.194336 10.398690 9.418904 10.452008 4.243899 4.875322 4.200286 3.730475 1.788056 0.000000 8.869069 6.362926 4.139178 5.340487 4.724005 3.443751 4.852591 2.714207 2.176663 3.914947 1.096749 5.065701 3.441597 2.176892 6.339865 7.709979 8.811264 8.137745 10.096677 9.511797 10.409503 5.283524 5.488240 5.908738 4.918628 2.886726 2.549581 0.000000 10.529496 9.148337 2.119893 6.868489 4.035909 4.866688 2.706418 3.398351 4.619712 6.269488 5.865922 1.104346 7.241477 7.057160 8.250982 8.774754 9.829631 8.534747 10.579697 9.381990 10.373512 4.103160 4.753148 2.377702 3.236373 3.718715 3.677879 6.063438 0.000000 11.056949 9.247956 2.118347 7.155369 4.571892 4.857106 3.411423 2.677994 4.120701 6.245645 5.068537 1.105007 6.912349 6.399850 8.541216 9.320099 10.469948 9.179006 11.376629 10.194194 11.249686 4.738228 5.490048 3.625219 3.848650 2.987724 2.455946 4.976250 1.786688 0.000000 10.496145 9.126801 2.175487 6.996716 4.273815 4.751162 2.809868 2.780205 4.179047 6.169984 5.253281 1.120118 6.945128 6.543334 8.379784 9.115852 10.097583 9.150528 11.003709 10.138039 11.022444 4.760875 4.919873 2.999455 2.749983 2.541305 3.156312 5.274695 1.801311 1.798425 0.000000 5.152208 2.194533 6.211252 2.719102 4.747269 3.461136 5.978515 5.457132 3.933715 2.173241 3.443568 7.643214 1.090761 2.186053 2.750867 4.251600 5.182658 5.057872 6.536883 6.437730 7.072387 5.087148 4.880008 6.882124 6.142347 5.902942 5.900372 4.351361 8.281941 7.992465 8.018177 0.000000 7.490240 4.704857 5.917240 4.646921 5.459774 3.934246 6.198524 4.704515 3.443725 3.429355 2.175331 7.135559 2.167546 1.095288 5.137356 6.639461 7.625470 7.297836 8.984696 8.707070 9.463386 5.942199 5.942057 7.255794 6.272343 4.978577 4.797424 2.509347 8.011880 7.209083 7.410487 2.512830 0.000000 4.465202 3.218697 4.804916 1.022115 2.399619 2.558426 3.906687 5.005047 3.966660 2.087692 4.760162 6.180196 3.372914 4.524555 2.049300 2.461613 3.599884 2.717930 4.597481 3.940744 4.733959 2.414933 2.021876 4.330665 4.314795 5.608937 5.808122 5.836841 6.361185 6.885102 6.662016 3.726234 5.491783 0.000000 4.990406 3.694866 6.569248 2.807399 4.450963 4.609110 5.905799 6.899636 5.874861 3.940876 6.491401 7.891186 4.826700 6.048110 2.713298 2.174655 3.420828 1.096162 3.915657 2.175057 3.435437 3.855926 4.302969 6.091625 6.571908 7.719141 7.464551 7.531829 7.895027 8.445683 8.597165 4.811836 6.844051 2.536944 0.000000 2.871171 5.208379 10.207519 5.704322 7.738203 7.986298 9.045575 10.462153 9.350146 7.078899 9.858919 11.464305 7.745505 9.139393 4.745729 3.450987 2.170124 3.913482 1.093759 3.444250 2.185813 7.668674 6.906467 9.156760 9.189030 10.893823 11.318317 10.947496 11.454213 12.289413 11.815899 7.315838 9.770196 5.537260 5.009320 0.000000 5.726183 5.628107 8.493820 5.052188 6.369840 6.881154 7.662472 9.076776 8.203516 6.325534 8.939319 9.660270 7.265866 8.527161 4.706831 3.456941 3.907273 2.175557 3.441888 1.094758 2.181060 5.688580 6.004740 7.549520 8.314741 9.870260 9.686050 9.982933 9.432843 10.294180 10.363367 7.163185 9.319435 4.560426 2.502663 4.353808 0.000000 4.941737 6.200471 10.150240 6.162683 7.801369 8.297942 9.083294 10.661538 9.697397 7.581294 10.378519 11.328284 8.443957 9.818168 5.458428 3.945278 3.427532 3.438865 2.172772 2.182997 1.094948 7.387417 7.132345 8.983145 9.491353 11.284611 11.418975 11.468621 11.128645 12.094557 11.861737 8.161249 10.552662 5.748902 4.345243 2.513072 2.521149 0.000000 C17H17ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5185083 0.1350614 0.1182356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11465 LenP2D= 36153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.22760703940 -1301.00477944606 0.222827593333 -1301.39059741750 -0.385817971439 -1301.45510275563 -0.064505338128 -1301.57819116625 -0.123088410623 -1301.59451287318 -0.016321706928 -1301.59783877049 -0.003325897304 -1301.59822068591 -0.000381915427 -1301.59827243301 -0.000051747097 -1301.59827501419 -0.000002581176 -1301.59820244888 0.000072565303 -1301.59820918506 -0.000006736173 -1301.59820829673 0.000000888328 -1301.59820934227 -0.000001045540 -1301.59820937394 -0.000000031668 -1301.59820937500 -0.000000001065 -1301.59820937523 -0.000000000229 -1301.59820937526 -0.000000000026 -1301.59820938 18 1.296056197905e+03 -6.396359051438e+03 2.125900050088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 740000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.53D+02 1.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.36D+02 2.45D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.41D-01 9.02D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.73D-04 1.39D-03. 80 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 6.17D-08 2.17D-05. 9 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 5.09D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.05D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.057 -21.103 217.634 7.165 9.974 138.174 477.968 -32.264 428.445 26.525 31.831 252.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4359.900S Sat May 6 18:27:04 2017 -100.70436 -18.74435 -14.04741 -13.99590 -10.01504 -9.97995 -9.95181 -9.94336 -9.93335 -9.93136 -9.93104 -9.92897 -9.92789 -9.92742 -9.91739 -9.91660 -9.91422 -9.91364 -9.90116 -9.89851 -9.89454 -9.18332 -7.00929 -6.99545 -6.99466 -0.95786 -0.86972 -0.85190 -0.81956 -0.77584 -0.76744 -0.71945 -0.71454 -0.69282 -0.68050 -0.66513 -0.63191 -0.60102 -0.58896 -0.57207 -0.56386 -0.55077 -0.52101 -0.50305 -0.49103 -0.47475 -0.44545 -0.43905 -0.43653 -0.43100 -0.42101 -0.41240 -0.41037 -0.39556 -0.38911 -0.38566 -0.37647 -0.37236 -0.36542 -0.36178 -0.35644 -0.34473 -0.34107 -0.33854 -0.33394 -0.32908 -0.32446 -0.30916 -0.29962 -0.29625 -0.28810 -0.27262 -0.26496 -0.25038 -0.23008 -0.21407 -0.20888 -0.19592 -0.16869 -0.07748 -0.06039 -0.04220 -0.03070 -0.01777 -0.00084 0.04960 0.06681 0.07444 0.09075 0.09528 0.09885 0.10109 0.11035 0.11775 0.12049 0.12556 0.13318 0.13713 0.14065 0.14719 0.15168 0.15335 0.16084 0.16187 0.16527 0.17533 0.17944 0.19093 0.19502 0.21006 0.21224 0.21421 0.22221 0.23093 0.23305 0.23778 0.24723 0.25322 0.25732 0.26041 0.26102 0.27061 0.27669 0.29189 0.29702 0.30946 0.31494 0.31758 0.32092 0.32773 0.33031 0.33917 0.34084 0.34640 0.34821 0.35205 0.35841 0.36374 0.36694 0.37090 0.37649 0.38154 0.38399 0.38768 0.39647 0.40207 0.40584 0.41052 0.41617 0.41847 0.42139 0.42882 0.43286 0.45114 0.45266 0.46659 0.47331 0.47906 0.49144 0.49913 0.50561 0.51631 0.53758 0.53929 0.55912 0.57470 0.58241 0.58486 0.60023 0.60339 0.61942 0.62937 0.65736 0.66277 0.67377 0.68560 0.69340 0.71047 0.72900 0.73098 0.73856 0.75840 0.76636 0.77158 0.80563 0.82504 0.83142 0.85257 0.87915 0.89110 0.90808 0.91641 0.92680 0.93119 0.95396 0.95703 0.96961 0.98006 0.99146 0.99830 1.01798 1.02539 1.03956 1.05756 1.06320 1.09780 1.11014 1.12381 1.12790 1.14371 1.14877 1.17102 1.19109 1.20294 1.20907 1.22176 1.24320 1.25700 1.26778 1.35631 1.37063 1.41471 1.44724 1.47670 1.49002 1.56454 1.72240 5.88496 5.91129 5.92613 8.84705 22.27424 22.33497 22.49839 22.53533 22.54540 22.56381 22.57298 22.58786 22.61005 22.63616 22.64025 22.65645 22.67176 22.69544 22.73805 22.75887 22.80943 31.50234 31.53279 41.55669 217.75454 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.023630 -0.217537 -0.079496 -0.471495 -0.521531 0.061734 -0.409968 -0.487716 0.338310 0.331264 -0.417312 -0.623285 -0.381065 -0.239447 0.125694 0.345063 -0.314480 -0.373578 -0.227944 -0.230346 -0.216315 0.237862 0.199388 0.220133 0.193524 0.191490 0.236968 0.232837 0.229286 0.226466 0.188361 0.307621 0.227822 0.344009 0.261102 0.259475 0.237762 0.238975 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 Cl O N N C C C C C C C C C C C C C C C C C -0.023630 -0.217537 -0.079496 -0.127486 -0.084281 0.061734 0.003689 -0.059258 0.338310 0.331264 -0.184475 0.020828 -0.073444 -0.011625 0.125694 0.345063 -0.314480 -0.112476 0.031531 0.007416 0.022660 0.00000 -7.93239669e-01 -2.07594195e+00 9.54592132e-02 2.92056569e+02 -2.11030570e+01 2.17634426e+02 7.16511583e+00 9.97415941e+00 1.38173676e+02 -10.5651 -0.7802 -0.0014 -0.0012 -0.0006 3.3115 17.8483 30.9160 47.1478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7628 30.7835 47.1069 59.8465 89.9475 108.6274 122.3029 148.5651 178.1582 200.6722 211.5043 229.2500 241.4910 256.9064 297.4873 307.7379 329.2076 352.2252 358.2991 407.8433 413.2710 437.7806 460.2262 477.0917 495.7683 528.7268 560.5247 579.3098 619.4639 636.8639 652.5156 671.3294 697.1624 720.0259 733.3160 747.3404 770.3185 796.3460 798.4854 809.4270 868.0731 876.1218 907.3717 914.5380 954.3636 968.1784 987.5516 989.6189 993.2463 998.0476 1023.7771 1037.6795 1045.2044 1072.2417 1083.1710 1112.8380 1116.3698 1129.3633 1142.4373 1175.0234 1179.4012 1190.0490 1194.0845 1216.0718 1234.8068 1242.4722 1265.6204 1267.0938 1289.0146 1294.4782 1331.1223 1348.1197 1368.6299 1375.9455 1383.2215 1416.7744 1429.4530 1439.0706 1448.7319 1456.4259 1458.8266 1463.5372 1465.0031 1479.3918 1481.5391 1517.9892 1569.4923 1598.6677 1603.6803 1609.0784 1619.4163 2798.8415 2837.8985 2859.2725 2947.1642 2998.5162 3007.2093 3020.2099 3036.7989 3078.5364 3120.2399 3132.2189 3145.5624 3150.5983 3162.4014 3176.6802 3197.3694 3533.3210 6.7590 5.9637 4.8912 4.4560 3.1361 3.8375 4.5420 7.2843 4.8396 2.8013 3.9132 1.4095 2.7769 4.6005 2.5758 3.6137 2.3000 5.8637 6.7020 3.8170 6.4869 4.3572 4.2251 3.2104 4.0631 4.8032 3.2601 4.2936 3.6515 5.6765 1.2551 5.6793 6.4074 2.7160 6.0066 2.6049 1.6305 1.4381 2.7098 4.2468 4.0031 1.6134 2.4258 1.3719 1.4089 2.6142 1.4544 1.3441 1.7780 2.5350 6.2694 2.4685 1.8884 2.1619 1.9267 2.0964 1.5347 1.7414 2.1546 1.0612 1.2903 1.3615 1.8206 1.5991 1.8705 2.0570 1.5330 1.7834 2.6190 1.5825 1.6332 1.5011 8.8278 2.0852 2.4416 2.1442 1.2852 2.2113 1.1259 1.3632 2.0766 1.5212 1.2601 1.1504 1.0608 2.2140 6.0295 6.9868 7.2103 8.2428 4.4272 1.0712 1.0693 1.0582 1.0584 1.1003 1.0852 1.0728 1.0890 1.1009 1.0881 1.0872 1.0897 1.0951 1.0949 1.0999 1.0950 1.0758 0.0013 0.0033 0.0064 0.0094 0.0149 0.0267 0.0400 0.0947 0.0905 0.0665 0.1031 0.0436 0.0954 0.1789 0.1343 0.2016 0.1469 0.4286 0.5069 0.3741 0.6528 0.4920 0.5273 0.4305 0.5884 0.7911 0.6035 0.8490 0.8256 1.3565 0.3149 1.5081 1.8348 0.8296 1.9031 0.8572 0.5700 0.5373 1.0179 1.6393 1.7773 0.7296 1.1767 0.6761 0.7560 1.4438 0.8357 0.7756 1.0335 1.4878 3.8715 1.5661 1.2155 1.4644 1.3318 1.5297 1.1269 1.3086 1.6569 0.8633 1.0575 1.1360 1.5294 1.3933 1.6803 1.8709 1.4468 1.6870 2.5639 1.5623 1.7050 1.6074 9.7426 2.3259 2.7524 2.5358 1.5472 2.6981 1.3923 1.7037 2.6038 1.9197 1.5934 1.4835 1.3718 3.0058 8.7509 10.5207 10.9255 12.5742 6.8406 4.9439 5.0741 5.0972 5.4162 5.8288 5.7819 5.7654 5.9172 6.1473 6.2415 6.2841 6.3527 6.4043 6.4515 6.5396 6.5954 7.9133 0.5564 1.1375 0.7761 1.0006 1.0345 2.1285 0.3285 0.7681 1.2744 1.2927 1.6917 0.4631 3.1351 3.2679 12.7847 2.5902 1.3488 2.7184 4.7736 0.7143 6.9969 0.3711 5.8604 3.9414 5.8640 1.9283 3.7653 12.9278 7.9282 6.8343 50.5319 18.7204 10.6768 5.6800 6.6935 28.8346 51.2809 49.2420 16.1719 11.5513 15.5245 6.4356 9.7492 2.7207 3.8520 5.1832 3.3329 0.1824 4.6261 0.7708 51.0593 6.1214 10.2997 16.6133 4.0589 21.9478 17.6600 10.8205 26.3472 0.8762 4.4646 2.2899 1.1682 3.6111 12.3577 63.6039 11.4183 21.8140 51.8540 10.8393 0.6852 0.5104 3.1600 89.2555 57.2612 20.6606 4.3002 89.8164 25.5575 72.6574 18.1509 61.6622 68.1456 12.7350 6.5674 325.7328 8.4596 21.5818 92.0187 48.4326 64.7745 68.2338 58.4212 217.8975 37.1280 27.7195 23.8219 48.6953 40.1355 30.1276 9.4442 3.0799 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