Gaussian 09 GINC-KIMIK2019 CBGUSER 000077661 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 315.71269999999976 0 1 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23150.inp" -scrdir="/scratch/" chk=000077661.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 000077661 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 35 32 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 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 0 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 18 11 12 13 41 6 8 9 10 19 20 7 23 24 10 25 26 11 13 12 14 27 28 15 16 17 18 29 21 30 22 31 21 32 22 33 34 35 36 37 38 39 40 1.7213 1.7818 1.7819 1.3681 0.9721 1.4687 1.4179 1.4179 1.4579 1.464 1.464 1.5297 1.1001 1.0958 1.5303 1.092 1.0917 1.4088 1.4121 1.4091 1.4121 1.0982 1.0977 1.4062 1.4062 1.3975 1.3976 1.0826 1.3908 1.0883 1.3909 1.0882 1.3866 1.0869 1.3865 1.0961 1.097 1.094 1.0961 1.0958 1.0957 1.0856 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 8 10 10 19 4 4 4 7 7 23 6 6 6 10 10 25 4 4 11 4 4 12 5 5 5 7 7 27 2 2 8 2 2 9 3 3 8 9 9 18 11 11 21 12 12 22 13 13 21 1 1 14 5 5 5 33 33 34 5 5 5 36 36 37 15 15 17 16 16 18 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 41 8 9 9 19 20 20 7 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 7 27 28 27 28 28 8 15 15 9 16 16 8 17 17 18 29 29 21 30 30 22 31 31 21 32 32 14 22 22 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 101.8051 110.0134 117.4292 117.4002 125.0876 110.622 110.6256 110.2793 110.1876 109.2339 113.5712 108.4409 114.1935 100.619 112.9702 109.0699 113.5375 110.509 107.7543 102.5041 121.0191 121.9719 116.9875 121.0135 121.9843 116.9805 111.9816 111.0649 109.2375 109.5558 107.871 106.9502 122.4213 116.7693 120.7889 122.4146 116.779 120.7859 122.4825 115.4101 121.9789 121.9876 122.5154 115.3326 120.7408 120.8338 118.4254 120.7402 120.822 118.4378 119.9844 121.089 118.9212 120.0217 119.9968 119.9808 112.5049 110.3228 111.9105 107.6089 109.2893 104.84 112.1599 110.5856 110.6113 108.3759 108.3933 106.5145 119.508 120.2002 120.2918 119.5137 119.3884 121.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 41 41 8 8 8 9 9 9 6 6 9 9 6 6 8 8 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 2 2 8 8 2 2 9 9 3 3 8 8 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 14 14 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 12 12 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 8 15 9 16 8 17 7 23 24 7 23 24 11 13 11 13 12 14 12 14 7 27 28 7 27 28 33 34 35 33 34 35 36 37 38 36 37 38 10 25 26 10 25 26 10 25 26 5 27 28 5 27 28 5 27 28 2 15 2 15 3 17 3 17 2 16 2 16 18 29 18 29 21 30 21 30 22 31 22 31 21 32 21 32 1 22 1 22 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 18.6081 -163.0265 -18.6125 163.0201 179.4734 3.5203 95.1081 -145.8637 -34.4462 -81.7496 37.2787 148.6962 162.3506 -19.3902 -21.059 157.2001 -162.3572 19.3876 21.0516 -157.2036 -60.8712 61.9683 179.6983 176.6269 -60.5336 57.1964 -51.3016 -171.4762 72.206 71.4023 -48.7723 -165.0901 62.0521 -59.0509 -176.8046 -60.6497 178.2473 60.4936 -179.3143 -56.0057 57.6007 61.1749 -175.5166 -61.9102 -50.0956 73.213 -173.1807 -179.2287 57.0804 -58.9983 58.2629 -65.428 178.4933 -52.9903 -176.6812 67.2401 -2.0787 179.6202 179.5786 1.2774 4.9311 -179.3788 -176.7431 -1.053 2.0893 -179.6073 -179.5714 -1.2679 179.3553 -5.524 1.0333 176.154 -179.1461 0.8294 -0.7523 179.2233 179.1578 -0.8642 0.7621 -179.26 176.2513 -2.8936 0.2758 -178.8691 179.4492 -0.2651 4.0006 -175.7136 -0.0696 179.9078 179.9542 -0.0684 0.0504 179.9548 -179.928 -0.0236 0.3055 -179.6719 179.4689 -0.5085 179.9892 0.0865 -0.2965 179.8008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13718 LenP2D= 42433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.35D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00343 0.00529 0.00808 0.00831 0.00896 0.01365 0.01515 0.01710 0.01767 0.01781 0.01880 0.01974 0.02012 0.02045 0.02073 0.02087 0.02106 0.02114 0.02183 0.02189 0.02197 0.02199 0.02233 0.02239 0.02395 0.02500 0.02929 0.03875 0.04284 0.04950 0.05331 0.05573 0.05671 0.07053 0.07088 0.07471 0.07507 0.07879 0.09501 0.10301 0.11868 0.12980 0.13625 0.15627 0.15754 0.15966 0.15987 0.15995 0.15999 0.16000 0.16001 0.16016 0.16031 0.16035 0.16039 0.16301 0.17792 0.18517 0.20120 0.21742 0.22056 0.22426 0.22678 0.23119 0.23396 0.23628 0.24214 0.24520 0.24830 0.25011 0.25038 0.26160 0.26824 0.29113 0.30385 0.30852 0.31491 0.33674 0.33762 0.33903 0.33993 0.34055 0.34116 0.34141 0.34156 0.34303 0.34425 0.34530 0.34831 0.35011 0.35022 0.35150 0.35198 0.35326 0.35463 0.35978 0.36414 0.36645 0.37421 0.39028 0.40719 0.41114 0.41455 0.41784 0.42866 0.43737 0.45323 0.45517 0.45845 0.46320 0.47331 0.48130 0.49831 0.51626 0.53031 0.96855 RFO step: Lambda=-1.40714527D-07. 1 2 3 0.00143621 0.00000305 0.00000000 0.00000140 0.00000107 0.00000107 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 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 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 3.45426 3.46620 3.46332 2.66611 1.86978 2.82338 2.70238 2.69257 2.79903 2.78929 2.79124 2.93434 2.09427 2.08663 2.91745 2.08244 2.08960 2.68834 2.70021 2.69177 2.68752 2.12244 2.09580 2.66496 2.66146 2.67100 2.65519 2.05903 2.66571 2.06760 2.67247 2.06885 2.66396 2.07510 2.65693 2.12021 2.08746 2.08366 2.11849 2.08771 2.08794 2.06777 2.06485 1.70730 1.92006 2.09904 2.08447 2.09361 1.97645 1.95309 1.95031 2.06347 1.86698 1.85178 1.91204 1.89126 1.86909 1.91735 1.89368 1.94802 1.93183 1.87318 1.90005 2.12033 2.13261 2.02976 2.11399 2.11174 2.05745 1.97731 1.95211 1.87037 1.89310 1.90127 1.86584 2.07417 2.06654 2.14136 2.07880 2.08271 2.11805 2.05578 2.10656 2.12084 2.08829 2.10105 2.09372 2.08626 2.08816 2.10868 2.10576 2.08721 2.08980 2.10139 2.08460 2.09687 2.06391 2.07583 2.14325 1.97357 1.90942 1.92718 1.88470 1.88584 1.88039 1.98109 1.91498 1.91444 1.88411 1.88231 1.88418 2.08509 2.10043 2.09763 2.05233 2.11461 2.11623 0.60939 -2.58164 -0.63226 2.59945 -3.11036 0.03162 1.85914 -2.25772 -0.26678 -1.40066 0.76567 2.75660 2.38811 -0.78822 -0.63465 2.47221 -2.41414 0.72707 0.60961 -2.53236 -1.13460 1.01156 3.05105 2.92520 -1.21183 0.82767 -1.06637 3.11560 1.04895 1.15847 -0.94274 -3.00940 1.11495 -0.99448 -3.06149 -1.12239 3.05136 0.98435 -2.68218 -0.56819 1.52541 1.45717 -2.71203 -0.61843 -0.57645 1.53754 -2.65205 -2.96086 1.14391 -0.88101 1.23143 -0.94699 -2.97190 -0.83984 -3.01825 1.24002 -0.07570 3.11756 3.09868 0.00876 -0.01806 3.12314 3.09049 -0.05150 0.11828 -3.11532 -3.02294 0.02665 -3.12480 0.03405 0.01642 -3.10791 -3.05570 0.07176 0.03444 -3.12129 3.00104 -0.10944 -0.04835 3.12436 -3.09057 0.02361 0.05143 -3.11758 3.12318 -0.03981 -0.03560 3.08460 -0.03548 3.11489 3.12041 -0.01240 0.02527 -3.11190 3.13570 -0.00148 -0.00631 3.12652 -3.12030 0.01253 3.13872 -0.00729 0.01867 -3.12735 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00008 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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-0.00005 0.00011 0.00018 0.00012 -0.00047 -0.00053 -0.00037 -0.00091 -0.00097 -0.00081 -0.00086 -0.00092 -0.00075 0.00074 0.00049 0.00048 0.00087 0.00063 0.00061 0.00058 0.00033 0.00031 0.00029 0.00015 -0.00002 -0.00016 0.00008 -0.00009 0.00038 0.00022 -0.00030 -0.00021 -0.00015 -0.00006 0.00021 0.00014 0.00006 0.00000 -0.00015 -0.00022 -0.00002 -0.00009 0.00013 0.00021 0.00004 0.00012 -0.00028 -0.00026 -0.00012 -0.00009 0.00005 -0.00004 0.00012 0.00002 0.00013 -0.00003 0.00020 0.00004 -0.00002 -0.00007 -0.00010 -0.00015 -0.00007 0.00010 -0.00009 0.00007 -0.00008 -0.00003 0.00002 0.00007 -0.00010 0.00000 -0.00004 -0.00003 0.00002 -0.00004 0.00007 -0.00006 -0.00009 -0.00001 -0.00006 -0.00027 0.00006 0.00001 0.00001 -0.00006 0.00006 0.00012 -0.00002 0.00011 -0.00011 0.00007 0.00003 -0.00008 -0.00006 0.00004 0.00008 -0.00001 0.00006 0.00001 0.00001 0.00001 -0.00011 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00012 -0.00013 -0.00004 -0.00004 0.00017 0.00008 -0.00030 0.00000 0.00008 0.00022 -0.00015 -0.00007 -0.00008 -0.00002 -0.00046 0.00002 0.00010 0.00018 0.00016 0.00000 -0.00007 0.00012 -0.00005 0.00001 0.00010 -0.00010 0.00009 -0.00001 -0.00015 0.00030 -0.00021 -0.00004 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00025 -0.00022 -0.00003 0.00008 0.00011 -0.00018 0.00003 -0.00005 0.00003 0.00003 -0.00004 0.00001 0.00010 -0.00010 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00007 0.00004 -0.00003 0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00007 0.00006 0.00001 -0.00004 0.00005 -0.00001 -0.00017 -0.00013 0.00011 0.00023 0.00035 0.00052 -0.00124 -0.00108 -0.00107 -0.00031 -0.00015 -0.00013 0.00109 0.00141 0.00016 0.00048 -0.00114 -0.00143 -0.00021 -0.00050 0.00073 0.00119 0.00105 0.00092 0.00138 0.00123 0.00032 0.00043 0.00039 -0.00002 0.00009 0.00005 -0.00018 -0.00012 -0.00015 -0.00004 0.00002 -0.00002 -0.00224 -0.00229 -0.00221 -0.00255 -0.00260 -0.00252 -0.00245 -0.00250 -0.00242 0.00117 0.00090 0.00090 0.00133 0.00105 0.00105 0.00113 0.00086 0.00085 0.00004 0.00000 -0.00026 -0.00030 0.00025 0.00008 0.00055 0.00038 0.00007 -0.00005 0.00035 0.00023 0.00005 -0.00016 -0.00023 -0.00044 -0.00001 -0.00010 0.00003 -0.00006 -0.00017 -0.00005 -0.00005 0.00007 -0.00036 -0.00028 -0.00018 -0.00011 0.00010 0.00006 0.00031 0.00026 0.00018 0.00004 0.00027 0.00013 -0.00013 -0.00014 -0.00026 -0.00026 -0.00010 0.00004 -0.00018 -0.00003 0.00008 0.00009 0.00013 0.00014 3.45416 3.46620 3.46329 2.66608 1.86980 2.82334 2.70246 2.69251 2.79894 2.78928 2.79117 2.93406 2.09433 2.08665 2.91746 2.08238 2.08966 2.68846 2.70019 2.69188 2.68741 2.12251 2.09583 2.66488 2.66140 2.67104 2.65527 2.05902 2.66576 2.06761 2.67248 2.06886 2.66385 2.07513 2.65688 2.12019 2.08746 2.08366 2.11850 2.08773 2.08793 2.06775 2.06485 1.70743 1.91993 2.09900 2.08443 2.09378 1.97653 1.95279 1.95031 2.06355 1.86721 1.85162 1.91197 1.89118 1.86908 1.91689 1.89371 1.94812 1.93201 1.87334 1.90005 2.12026 2.13273 2.02972 2.11400 2.11184 2.05735 1.97740 1.95209 1.87022 1.89340 1.90106 1.86580 2.07418 2.06650 2.14139 2.07878 2.08268 2.11810 2.05603 2.10634 2.12081 2.08837 2.10115 2.09354 2.08628 2.08810 2.10871 2.10578 2.08717 2.08981 2.10149 2.08450 2.09687 2.06388 2.07587 2.14325 1.97354 1.90935 1.92722 1.88466 1.88589 1.88044 1.98107 1.91496 1.91448 1.88408 1.88232 1.88421 2.08503 2.10049 2.09763 2.05229 2.11466 2.11623 0.60923 -2.58176 -0.63215 2.59967 -3.11000 0.03214 1.85790 -2.25880 -0.26785 -1.40096 0.76552 2.75647 2.38921 -0.78681 -0.63448 2.47268 -2.41528 0.72564 0.60940 -2.53287 -1.13387 1.01275 3.05210 2.92612 -1.21045 0.82890 -1.06605 3.11603 1.04934 1.15845 -0.94266 -3.00935 1.11477 -0.99460 -3.06164 -1.12243 3.05138 0.98433 -2.68442 -0.57048 1.52320 1.45462 -2.71463 -0.62095 -0.57890 1.53504 -2.65447 -2.95969 1.14481 -0.88011 1.23276 -0.94593 -2.97085 -0.83870 -3.01739 1.24088 -0.07567 3.11756 3.09842 0.00846 -0.01782 3.12322 3.09103 -0.05112 0.11835 -3.11537 -3.02259 0.02688 -3.12475 0.03389 0.01619 -3.10835 -3.05571 0.07166 0.03446 -3.12135 3.00087 -0.10948 -0.04840 3.12443 -3.09092 0.02333 0.05125 -3.11769 3.12328 -0.03975 -0.03529 3.08486 -0.03530 3.11493 3.12068 -0.01227 0.02514 -3.11204 3.13544 -0.00174 -0.00641 3.12655 -3.12047 0.01250 3.13880 -0.00720 0.01880 -3.12721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.008860 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.441863e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 18 11 12 13 41 6 8 9 10 19 20 7 23 24 10 25 26 11 13 12 14 27 28 15 16 17 18 29 21 30 22 31 21 32 22 33 34 35 36 37 38 39 40 1.8279 1.8342 1.8327 1.4108 0.9894 1.4941 1.43 1.4248 1.4812 1.476 1.4771 1.5528 1.1082 1.1042 1.5438 1.102 1.1058 1.4226 1.4289 1.4244 1.4222 1.1231 1.109 1.4102 1.4084 1.4134 1.4051 1.0896 1.4106 1.0941 1.4142 1.0948 1.4097 1.0981 1.406 1.122 1.1046 1.1026 1.1211 1.1048 1.1049 1.0942 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 6 6 8 10 10 19 4 4 4 7 7 23 6 6 6 10 10 25 4 4 11 4 4 12 5 5 5 7 7 27 2 2 8 2 2 9 3 3 8 9 9 18 11 11 21 12 12 22 13 13 21 1 1 14 5 5 5 33 33 34 5 5 5 36 36 37 15 15 17 16 16 18 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 41 8 9 9 19 20 20 7 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 7 27 28 27 28 28 8 15 15 9 16 16 8 17 17 18 29 29 21 30 30 22 31 31 21 32 32 14 22 22 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 97.8213 110.0113 120.2661 119.4313 119.9548 113.2424 111.9039 111.7447 118.2283 106.9703 106.0989 109.5518 108.3609 107.0911 109.8559 108.5001 111.6133 110.6859 107.3251 108.8651 121.4858 122.1894 116.297 121.1227 120.994 117.8833 113.2913 111.8476 107.1642 108.4666 108.935 106.9049 118.841 118.404 122.6909 119.1065 119.3305 121.3555 117.7875 120.6972 121.5152 119.6503 120.3811 119.9613 119.5336 119.6426 120.8187 120.651 119.5884 119.7367 120.4007 119.4389 120.1418 118.2534 118.9364 122.7991 113.077 109.4019 110.4195 107.9852 108.0507 107.7383 113.508 109.7204 109.6895 107.9516 107.8486 107.9556 119.467 120.3459 120.1852 117.5899 121.1584 121.2513 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 41 41 8 8 8 9 9 9 6 6 9 9 6 6 8 8 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 2 2 8 8 2 2 9 9 3 3 8 8 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 14 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 12 12 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 8 15 9 16 8 17 7 23 24 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.71269999999976 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.983962 6.012025 0.000000 4.611578 1.832711 5.100079 2.481379 7.283007 3.732669 4.773418 2.968346 1.424426 6.161714 2.763722 0.000000 7.432913 4.120847 1.410846 2.502764 5.709318 3.097683 3.781468 1.428892 3.708545 4.513769 2.422117 4.347379 0.000000 2.783354 4.126539 4.804551 2.477848 5.561138 3.028025 3.302039 3.707141 1.422176 4.792621 4.371128 2.438520 4.740397 0.000000 8.305060 2.795367 4.228923 3.792285 8.316252 4.939573 6.087138 2.485900 4.358469 7.006205 1.410234 4.029768 2.818910 5.714334 0.000000 4.100666 2.805552 6.380872 3.773723 8.219639 4.914284 5.782420 4.341509 2.469881 7.225972 4.039476 1.408385 5.681466 2.823099 5.171380 0.000000 8.685197 4.631643 2.454442 3.796681 6.914824 4.456937 5.160651 2.480110 4.890514 5.750613 2.799589 5.255247 1.413430 6.012970 2.435899 6.552184 0.000000 1.827916 4.609633 6.150170 3.754134 6.742902 4.383314 4.638069 4.864646 2.444155 6.093856 5.254279 2.783768 5.984708 1.405068 6.557014 2.412169 7.172595 0.000000 7.228911 8.561106 4.355694 5.485660 1.476029 4.523708 3.062016 6.135691 6.245071 2.469425 7.555476 7.653926 5.690856 5.894799 8.425380 8.571969 6.794100 7.059115 0.000000 8.255149 9.273348 5.554139 6.317292 1.477058 4.953855 3.829943 7.069767 7.163318 2.451105 8.440939 8.535330 6.762684 6.904709 9.368926 9.505860 7.867690 8.071152 2.444535 0.000000 9.075672 4.113929 3.741927 4.304370 8.133816 5.227736 6.169937 2.874402 5.157225 6.891232 2.437180 5.132849 2.449828 6.427233 1.410631 6.342393 1.409706 7.423062 8.093605 9.109975 0.000000 2.793749 4.128666 6.857713 4.295990 8.001662 5.198995 5.747471 5.157734 2.871156 7.215790 5.160629 2.452418 6.414427 2.468048 6.366236 1.414209 7.438523 1.405987 8.330702 9.315342 7.422313 0.000000 5.338389 4.388120 3.957278 2.104045 4.234187 1.108242 2.188867 3.279104 2.665642 2.974586 4.235940 3.734138 4.068924 3.028415 5.518369 4.774606 5.374201 4.213371 5.139216 5.187303 5.992166 4.988261 0.000000 6.664477 4.573738 2.548143 2.089600 4.023560 1.104199 2.170388 2.545310 3.370134 2.556490 3.723199 4.402066 2.771581 4.084961 4.720921 5.695208 3.983292 5.433716 4.701990 4.894757 4.819799 6.148594 1.779532 0.000000 5.502245 5.750257 2.410271 2.704337 2.885167 2.170578 1.101982 3.439320 3.479237 2.190837 4.824955 4.852426 3.363461 3.427689 5.832177 5.860080 4.691753 4.755414 2.858536 4.280378 5.780086 5.843538 3.055359 2.679788 0.000000 4.542614 6.021338 3.999839 3.127053 2.663353 2.213313 1.105769 4.349152 3.448819 2.150101 5.600290 4.850348 4.722511 2.930677 6.829948 5.636630 6.125854 4.098983 3.278348 3.987407 7.054426 5.345660 2.414820 3.063196 1.795855 0.000000 7.544514 6.868721 2.890106 4.007483 2.166457 2.805335 2.177935 4.439661 5.176863 1.123149 5.795955 6.448210 4.005721 5.406948 6.608223 7.637913 5.082313 6.776130 2.753977 2.822122 6.300514 7.800358 3.460423 2.412230 2.480645 3.073952 0.000000 6.900738 6.911261 4.229849 4.165605 2.096055 2.682147 2.173625 5.022608 5.044961 1.109047 6.280716 6.310268 5.071043 5.057232 7.326588 7.353015 6.294340 6.294306 3.397263 2.569644 7.326387 7.362251 2.725948 2.624098 3.090800 2.545946 1.793283 0.000000 2.892604 4.998655 4.543437 2.721792 4.608444 2.804967 2.571695 4.020474 2.185680 4.023229 4.958014 3.435226 4.802465 1.089590 6.271161 3.911813 6.157739 2.165774 4.911766 5.979826 6.790543 3.444436 2.907993 3.893737 2.709951 2.004323 4.746517 4.379873 0.000000 8.840141 2.901925 5.322292 4.658547 9.357139 5.860609 7.074909 3.465724 5.011838 8.029172 2.170749 4.390849 3.912700 6.373533 1.094128 5.346568 3.434471 7.050970 9.495029 10.409446 2.183677 6.649131 6.327053 5.676970 6.854547 7.759284 7.660684 8.293730 7.047240 0.000000 4.969172 2.922141 7.191900 4.648407 9.273971 5.846891 6.812684 5.002053 3.455229 8.232723 4.406902 2.169050 6.344008 3.917832 5.348273 1.094790 7.049088 3.410186 9.629471 10.542366 6.628067 2.175885 5.685466 6.537726 6.879741 6.710360 8.591617 8.327228 5.006509 5.297884 0.000000 9.480476 5.729547 2.685808 4.675077 7.043606 5.134769 5.620047 3.466675 5.832258 6.001011 3.897631 6.300055 2.174692 6.856947 3.433849 7.589408 1.098097 8.060054 6.781016 7.895199 2.178924 8.413269 6.112465 4.567614 5.067343 6.639404 5.191630 6.620878 6.877632 4.348307 8.112499 0.000000 8.078298 8.700948 3.995760 5.687668 2.176169 4.790985 3.513430 6.088204 6.627473 2.794877 7.497212 7.990665 5.397983 6.486362 8.206895 9.019261 6.333592 7.731332 1.121967 2.806974 7.698003 8.926271 5.544683 4.742695 3.160312 4.015397 2.607260 3.763435 5.590557 9.296759 10.038778 6.158426 0.000000 7.666100 9.584310 5.427384 6.508492 2.117109 5.542637 4.038264 7.207382 7.167687 3.415491 8.622814 8.584464 6.770224 6.670732 9.501942 9.418127 7.852157 7.730649 1.104637 2.645945 9.161234 9.056322 6.075072 5.767138 3.860874 4.052691 3.768621 4.204698 5.632762 10.568865 10.492084 7.794655 1.801220 0.000000 6.401387 7.976009 4.012917 4.939856 2.128400 4.214209 2.722632 5.622252 5.555426 2.738087 7.013402 6.949228 5.269426 5.122547 7.915686 7.792780 6.419901 6.237798 1.102624 3.399830 7.661735 7.504280 4.898686 4.583010 2.243539 2.845717 3.111597 3.751900 4.143936 8.963111 8.851047 6.496276 1.800345 1.782745 0.000000 9.113760 9.502512 5.414055 6.598324 2.181614 5.267278 4.285609 7.146625 7.608992 2.799282 8.504902 8.948783 6.648848 7.527155 9.296029 10.024501 7.606869 8.776329 2.796515 1.121055 8.890011 9.964937 5.622454 4.983625 4.620611 4.687436 2.711366 2.978078 6.658580 10.350163 11.031139 7.503665 2.696875 3.084619 3.828061 0.000000 8.273168 9.219580 6.021895 6.403672 2.122136 4.950309 4.047844 7.243213 7.198718 2.680300 8.549902 8.517464 7.096973 6.956064 9.539696 9.462456 8.236869 8.075641 3.397826 1.104771 9.394016 9.279063 4.956269 4.882191 4.733258 4.111466 3.179807 2.316483 6.095240 10.537934 10.475277 8.359867 3.824193 3.642217 4.227588 1.800203 0.000000 8.596460 10.203566 6.416381 7.201828 2.121838 5.885403 4.629159 7.999142 7.951538 3.404393 9.389252 9.349585 7.678781 7.542867 10.330883 10.241313 8.785967 8.625398 2.669232 1.104891 10.057068 9.931058 6.104466 5.921630 4.980995 4.619510 3.828778 3.582631 6.549065 11.379751 11.301972 8.772997 3.139338 2.390257 3.648541 1.799123 1.787151 0.000000 10.110947 4.971779 4.626859 5.398565 9.068289 6.293100 7.204958 3.968582 6.225739 7.850658 3.432472 6.115337 3.441369 7.495153 2.178723 7.263716 2.176172 8.453656 8.967915 9.991204 1.094215 8.387083 7.056466 5.823129 6.779436 8.114138 7.182649 8.293657 7.866232 2.524028 7.452316 2.511303 8.485966 10.020704 8.564384 9.691718 10.301662 10.934244 0.000000 2.933786 4.989549 7.925835 5.388634 8.915186 6.261087 6.748621 6.225617 3.963792 8.205068 6.145012 3.447324 7.478625 3.456652 7.289207 2.189289 8.466038 2.182833 9.231461 10.222075 8.387229 1.092674 5.995020 7.223548 6.843312 6.260404 8.836326 8.330597 4.342005 7.476926 2.522645 9.442675 9.876662 9.894919 8.382342 10.921776 10.166496 10.784188 9.316338 0.000000 8.210188 6.056213 0.989443 3.829902 4.839356 3.792417 3.744571 3.262932 5.080825 3.973626 4.401275 6.021660 1.981133 5.744945 4.664745 7.296189 2.487682 7.076015 4.492608 5.752853 3.889526 7.784872 4.874186 3.354375 3.104669 4.776367 3.198443 4.782736 5.435870 5.744109 8.076445 2.288997 3.899084 5.508710 4.256608 5.446055 6.328822 6.568107 4.599548 8.842270 0.000000 0.2275113 0.1906461 0.1120337 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= 258 258 259 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13557 LenP2D= 41732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1700.27538068503 -1700.36175219771 -0.086371512687 -1700.62313814579 -0.261385948078 -1700.59185697625 0.031281169537 -1700.69845065689 -0.106593680635 -1700.70227936651 -0.003828709621 -1700.70249377488 -0.000214408373 -1700.70258154490 -0.000087770013 -1700.70258599081 -0.000004445919 -1700.70265614233 -0.000070151519 -1700.70265678281 -0.000000640477 -1700.70265656507 0.000000217739 -1700.70265699369 -0.000000428618 -1700.70265700285 -0.000000009156 -1700.70265700335 -0.000000000500 -1700.70265700341 -0.000000000062 -1700.70265700336 0.000000000048 -1700.70265700335 0.000000000009 -1700.70265700 18 1.695507699190e+03 -8.130667191357e+03 2.669178445256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79306532e-01 1.72900029e+00 1.93602481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 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 1 1 -0.026952238 -0.036349714 -0.002041736 0.025125825 0.001806724 0.007061227 -0.030297576 -0.012441490 0.006001717 -0.003013882 0.001347873 0.015418931 -0.004013519 -0.004364501 -0.006723805 -0.009558472 -0.023121114 0.004186682 -0.011179364 0.007387256 -0.003719809 -0.000815362 -0.015115105 -0.001535608 -0.001087032 0.008429326 -0.005002932 0.013995745 -0.008222610 0.000197786 -0.001427874 0.016675047 -0.005109266 0.003233054 -0.011929341 -0.005614011 0.013143259 0.015320585 -0.000425335 -0.010657303 -0.004690640 0.008280092 0.011448704 -0.006852825 -0.001508417 0.002843611 0.010468630 -0.000145476 0.007725436 0.004700714 -0.001649192 0.019340657 0.032185540 0.004186621 -0.004172197 -0.006351379 -0.014749825 -0.002791768 -0.009971030 -0.002782696 0.005399103 0.011313847 -0.003296100 0.010120826 -0.016810962 -0.004519288 0.004765160 -0.010600364 0.000814845 0.001975533 0.008249553 -0.008688518 0.000414672 0.008287343 0.001178909 0.002809650 -0.010282613 0.001575852 -0.001423053 0.014243735 0.008025835 -0.003371939 -0.005589149 0.004713816 -0.005236703 0.004950919 -0.000373192 0.004949857 -0.003381427 -0.000630019 0.004719705 0.002509947 -0.000686853 -0.007049168 0.004285015 0.000145656 0.000699309 0.014334959 0.005600567 -0.006259160 -0.001567313 -0.001283537 0.006546615 0.000253112 -0.000302067 -0.005740610 0.012021885 0.007857614 0.001534173 -0.003916907 0.004854472 -0.003350128 0.000159785 -0.005130127 0.002925879 0.004958201 -0.001277376 0.001152837 -0.005130744 -0.000877269 -0.006472262 0.012799233 -0.002028167 0.036349714 0.009620096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1700.73143669478 -1700.73174289118 -0.000306196402 -1700.73173594513 0.000006946049 -1700.73174566130 -0.000009716164 -1700.73197541778 -0.000229756478 -1700.73197540109 0.000000016686 -1700.73197555411 -0.000000153020 -1700.73197600054 -0.000000446432 -1700.73197604271 -0.000000042173 -1700.73197604407 -0.000000001351 -1700.73197604416 -0.000000000090 -1700.73197604418 -0.000000000027 -1700.73197604 12 1.694108335671e+03 -8.046422166428e+03 2.628016685743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -100.698050 -88.101471 -18.807323 -14.035190 -13.986641 -9.981151 -9.965636 -9.962895 -9.962038 -9.946338 -9.943726 -9.934976 -9.920836 -9.919579 -9.917448 -9.916897 -9.916311 -9.916253 -9.913578 -9.908191 -9.907107 -9.887051 -9.177065 -7.702991 -7.002800 -6.989103 -6.988798 -5.726066 -5.721480 -5.711946 -0.985389 -0.883991 -0.832471 -0.807060 -0.789505 -0.767505 -0.729671 -0.706963 -0.701016 -0.679819 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22.524455 22.542597 22.567011 22.576843 22.582999 22.597022 22.628102 22.648763 22.660417 22.682882 22.685989 22.694575 22.771890 22.785584 31.532040 31.570647 41.518138 191.769340 217.727366 137.016890 121.095910 29.116643 22.047012 22.050119 15.956076 15.956168 15.955864 15.955571 15.954048 15.953957 15.958730 15.954856 15.954648 15.956011 15.954887 15.958477 15.953048 15.954781 15.957753 15.957747 15.956380 21.398109 18.392159 20.479127 20.497531 20.497512 17.452250 17.459475 17.472879 2.563451 1.810447 1.746576 1.861055 1.627119 2.205740 1.987388 1.512663 1.686905 1.921337 1.723767 1.868852 1.417049 1.720545 1.608463 1.663755 1.606071 1.469982 1.599260 1.418864 1.502941 1.788643 1.328556 1.357418 1.264330 1.297646 1.136481 1.455317 1.236317 1.304066 1.252193 1.597523 1.093026 1.342901 1.523307 1.677632 1.306063 1.219759 1.174295 1.291550 1.238047 1.798233 1.491379 1.171905 1.477973 1.828293 1.588344 1.493725 1.684826 1.237865 2.035510 1.773923 1.605727 1.474305 1.606675 1.712288 1.782822 1.658457 1.541997 1.482892 1.647572 1.692484 2.539722 2.009494 1.856797 2.158633 1.151075 1.612698 1.957561 1.693094 1.498956 1.487297 1.459455 1.224178 1.371933 1.400371 1.215683 1.262575 1.172387 1.233927 1.276244 1.410740 1.282214 1.496541 1.870943 1.548001 1.141014 1.474551 1.142283 1.238555 1.348744 1.714763 1.380098 1.575951 1.281961 1.416535 1.269428 1.425895 1.417091 1.638797 1.499407 1.454595 1.325731 1.349224 1.781256 1.334477 1.753446 1.465842 1.683229 1.439642 1.452129 1.510185 1.510385 1.550873 1.877274 1.659744 1.579874 1.882136 1.797351 2.011161 1.848994 1.851263 1.877536 2.177820 2.217722 2.280954 2.057395 1.865386 1.867572 1.855194 1.666288 2.014278 2.118833 1.936488 1.898967 2.120672 1.945276 2.261188 2.175847 2.055324 2.237119 2.189254 2.130342 2.251791 2.016292 1.989965 2.170417 2.022312 1.925277 2.150449 2.170440 3.291107 2.958208 2.673426 2.417298 2.761862 2.530984 2.165511 2.515204 2.696449 2.800710 2.544376 2.561473 2.590442 2.465913 2.689027 2.616975 2.616943 2.532489 2.425965 2.463579 2.623386 2.826804 2.862338 2.677852 2.910925 2.936781 2.913073 2.880054 3.025281 2.933401 2.859525 2.843381 2.839154 3.087030 2.991369 2.711632 2.663784 2.849808 2.840155 2.770094 2.651863 2.946939 2.882121 2.819337 2.918926 2.735706 2.859813 2.656105 2.852434 3.035398 2.784181 2.841801 2.909507 2.869871 2.791428 2.933856 3.366384 3.098340 3.013902 3.218370 3.684237 3.918111 5.091114 13.850531 13.870749 13.873988 16.519293 16.518594 16.577552 29.817000 34.862996 57.408223 57.408343 57.401250 57.403733 57.400276 57.404154 57.407868 57.405642 57.397380 57.400165 57.395915 57.392877 57.397877 57.385089 57.399248 57.384122 57.385930 80.072174 80.069451 105.845135 495.340953 561.934558 1.694108335671D+03 PT8277.299S 2017-06-15T11:33:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S 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 H H -0.008907 0.255536 -0.463615 -0.248674 -0.038577 -0.471252 -0.427140 0.406476 0.613997 -0.397835 -0.338487 -0.442311 0.276719 -0.230936 -0.323721 -0.273365 -0.456716 -0.246574 -0.656265 -0.636691 -0.225708 -0.247380 0.235620 0.271778 0.279697 0.254343 0.184744 0.217435 0.267876 0.247417 0.248597 0.217897 0.185623 0.221478 0.245002 0.188004 0.230557 0.228361 0.235889 0.256711 0.364395 0.00000 -9.98115 -9.96564 -9.96289 -9.96204 -9.94634 -9.94373 -9.93498 -9.92084 -9.91958 -9.91745 -9.91690 -9.91631 -9.91625 -9.91358 -9.90819 -9.90711 -9.88705 -9.17707 -7.70299 -7.00280 -6.98910 -6.98880 -5.72607 -5.72148 -5.71195 -0.98539 -0.88399 -0.83247 -0.80706 -0.78950 -0.76750 -0.72967 -0.70696 -0.70102 -0.67982 -0.67073 -0.63487 -0.63344 -0.61749 -0.58224 -0.57249 -0.56337 -0.54849 -0.52078 -0.51125 -0.49923 -0.47601 -0.46270 -0.44095 -0.43511 -0.43082 -0.42283 -0.41943 -0.40610 -0.40030 -0.39874 -0.39253 -0.38600 -0.37877 -0.36313 -0.36012 -0.35470 -0.34616 -0.34378 -0.34156 -0.33681 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0.73869 0.74467 0.76373 0.78946 0.79469 0.80576 0.81531 0.83913 0.84846 0.85631 0.86516 0.88474 0.90985 0.92094 0.92588 0.93138 0.94521 0.95880 0.96917 0.97646 0.98935 0.99916 1.01279 1.02686 1.04648 1.05480 1.05847 1.08227 1.08430 1.11050 1.12139 1.13570 1.13784 1.14604 1.15480 1.16640 1.19519 1.19829 1.22041 1.22774 1.24508 1.27038 1.29677 1.33683 1.38690 1.40994 1.41941 1.47969 1.53670 1.60109 1.75121 5.12615 5.16095 5.25918 5.88052 5.91349 5.91786 7.50115 8.82497 22.25385 22.32356 22.50546 22.52446 22.54260 22.56701 22.57684 22.58300 22.59702 22.62810 22.64876 22.66042 22.68288 22.68599 22.69457 22.77189 22.78558 31.53204 31.57065 41.51814 191.76934 217.72737 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 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10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97460 1.01031 1.08708 0.92980 1.79803 1.79022 1.79932 0.22771 0.22839 0.22811 0.86274 0.76273 0.87389 0.87619 0.72868 0.92162 0.74105 1.22733 0.97820 1.00692 1.07931 0.88489 1.80337 1.78874 1.80333 0.21000 0.21204 0.21038 0.76525 0.58016 0.75933 0.70308 0.27525 0.74451 1.13230 0.85943 0.94541 0.90915 1.04167 1.14398 1.27042 0.30336 0.36029 0.48929 1.15906 0.83119 0.80036 0.76418 0.99242 0.92658 1.17831 0.18006 0.03887 0.40554 1.15940 0.83093 0.83309 0.73016 0.89239 1.22278 0.89273 0.06355 0.41663 0.03505 1.17435 0.81417 0.73196 0.67077 0.77694 0.96897 0.87404 0.03758 0.21210 0.14460 1.17428 0.81415 0.72695 0.62239 0.85093 0.91763 0.89888 0.03363 0.13989 0.16300 1.17430 0.81399 0.75411 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0.90282 0.13656 0.21107 0.19166 1.17440 0.81417 0.75459 0.51748 0.90066 0.92739 0.78162 0.01037 0.12223 0.21799 1.17435 0.81412 0.75105 0.52672 0.89436 0.92098 0.80884 0.01095 0.15900 0.21201 0.51363 0.24893 0.51422 0.26002 0.51198 0.23964 0.51474 0.27919 0.51002 0.30460 0.51660 0.26976 0.51249 0.21672 0.51364 0.23510 0.51311 0.23605 0.51280 0.27070 0.50833 0.31483 0.51326 0.26622 0.51529 0.24505 0.50883 0.30773 0.51381 0.25988 0.51324 0.26470 0.51494 0.25185 0.51115 0.22951 0.48239 0.15766 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 Cl S 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 H H -0.067272 0.226869 -0.455300 -0.276569 -0.076710 -0.405477 -0.341734 0.358497 0.506849 -0.394069 -0.289723 -0.369837 0.227807 -0.227547 -0.313641 -0.262880 -0.400281 -0.132045 -0.626761 -0.614338 -0.220894 -0.272377 0.237444 0.225764 0.248382 0.206066 0.185384 0.213646 0.270787 0.251259 0.250844 0.216503 0.176835 0.220525 0.239665 0.183444 0.226307 0.222065 0.233211 0.259346 0.359956 0.00000 -5.08820948e-01 1.83813436e+00 2.15658136e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2933 4.6721 0.0548 4.8481 -133.9530 -137.2983 -148.5989 -8.6402 -0.1362 -6.7423 5.9971 2.6518 -8.6488 -8.6402 -0.1362 -6.7423 -32.2679 203.3817 20.0163 19.6889 39.8734 3.7392 -34.1933 33.2319 -3.1871 9.0864 -6388.2646 -4996.8658 -786.4953 9.1952 -91.0419 49.6381 -481.2680 -128.0202 -371.2198 -1837.1632 -1259.6847 -1042.9446 -104.7529 -26.7666 35.7246 0 -1700.731976 8.834E-9 2.41E-5 4.4586806,1.9715158,-6.4301964,-6.423772,-0.1012606,-5.0127708 C01 [X(C17H19Cl1N2O1S1)] -0.5088209 1.8381344 0.0215658 @ 0.000009448 0.000027993 0.000005592 -0.000000653 -0.000014909 0.000001198 0.000017446 -0.000038488 0.000029911 -0.000004286 -0.000042725 0.000040740 0.000010205 -0.000004760 0.000017635 -0.000039967 -0.000015870 -0.000037410 0.000034890 0.000021998 -0.000003474 -0.000014853 0.000066000 -0.000033201 -0.000075257 -0.000002180 -0.000062935 0.000001757 0.000025730 -0.000011482 0.000024293 0.000024346 0.000018506 0.000045275 -0.000040209 0.000000756 -0.000037844 -0.000052361 -0.000000633 0.000026587 0.000071133 0.000034205 -0.000000485 -0.000048663 0.000011733 -0.000020977 0.000029079 0.000003992 0.000067776 0.000011568 0.000026841 0.000017020 -0.000065367 -0.000014969 0.000006325 -0.000004829 -0.000028001 0.000019834 0.000001560 -0.000014696 -0.000053638 0.000020989 -0.000017580 -0.000017375 -0.000003265 -0.000001798 -0.000025265 -0.000014915 0.000015836 0.000013883 0.000019045 -0.000008210 0.000003845 0.000012930 0.000011935 0.000014775 -0.000023442 -0.000022479 -0.000023107 0.000023040 0.000017797 0.000004974 -0.000018561 -0.000001718 -0.000004532 -0.000006774 0.000004749 0.000002646 -0.000005836 0.000014808 -0.000000282 -0.000006734 0.000008427 -0.000007295 -0.000000191 -0.000001356 -0.000001708 0.000002034 0.000002121 -0.000002891 0.000009740 0.000006836 0.000002451 0.000007951 0.000003753 0.000001129 0.000011401 -0.000002002 0.000005083 0.000003231 0.000000100 0.000001803 0.000007423 -0.000006173 -0.000001726 -0.000004374 0.000008733 -0.000006775 -0.000001906 -0.000007256 0.000007470 0.000019168 -0.000010829 315.71269999999976 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000077661 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.71269999999976 0 1 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4218.inp" -scrdir="/scratch/" chk=000077661-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 000077661 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 35 32 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 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 0 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 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 (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| 0.000125 0.000044 0.109158 0.026925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.241640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.5652208144 274 628 274 88 88 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 41 41 41 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 0 315.71269999999976 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435710 0.000000 7.339176 5.242353 0.000000 5.256889 3.080565 2.848768 0.000000 6.973716 8.148158 4.507642 5.110742 0.000000 5.562316 4.324033 2.864074 1.494067 3.866817 0.000000 5.377331 5.664004 2.975800 2.614956 2.527000 1.552783 0.000000 6.462642 2.811699 2.431432 1.430038 5.934023 2.535938 3.613377 0.000000 4.116279 2.815590 4.114751 1.424844 5.878861 2.520819 3.378430 2.471840 0.000000 6.689821 6.839188 3.475725 3.875255 1.481182 2.534380 1.543847 4.649074 4.815179 0.000000 7.007988 1.834233 3.707482 2.488751 7.329198 3.739294 4.960856 1.422606 2.983962 6.012025 0.000000 4.611578 1.832711 5.100079 2.481379 7.283007 3.732669 4.773418 2.968346 1.424426 6.161714 2.763722 0.000000 7.432913 4.120847 1.410845 2.502764 5.709317 3.097683 3.781468 1.428892 3.708545 4.513769 2.422117 4.347379 0.000000 2.783353 4.126539 4.804551 2.477848 5.561138 3.028025 3.302039 3.707142 1.422177 4.792621 4.371129 2.438520 4.740398 0.000000 8.305059 2.795366 4.228922 3.792284 8.316251 4.939572 6.087138 2.485900 4.358469 7.006205 1.410233 4.029767 2.818910 5.714334 0.000000 4.100665 2.805553 6.380872 3.773723 8.219639 4.914284 5.782420 4.341509 2.469882 7.225973 4.039476 1.408386 5.681467 2.823099 5.171380 0.000000 8.685197 4.631643 2.454442 3.796681 6.914824 4.456937 5.160651 2.480110 4.890514 5.750613 2.799589 5.255247 1.413430 6.012971 2.435898 6.552185 0.000000 1.827916 4.609633 6.150169 3.754134 6.742902 4.383313 4.638069 4.864646 2.444155 6.093855 5.254279 2.783768 5.984707 1.405067 6.557013 2.412169 7.172595 0.000000 7.228911 8.561106 4.355694 5.485660 1.476028 4.523708 3.062016 6.135690 6.245071 2.469424 7.555476 7.653926 5.690855 5.894799 8.425379 8.571969 6.794100 7.059114 0.000000 8.255149 9.273349 5.554138 6.317292 1.477058 4.953855 3.829943 7.069766 7.163318 2.451105 8.440940 8.535329 6.762684 6.904709 9.368926 9.505860 7.867690 8.071152 2.444534 0.000000 9.075672 4.113928 3.741927 4.304370 8.133816 5.227736 6.169937 2.874402 5.157225 6.891233 2.437180 5.132848 2.449829 6.427233 1.410631 6.342393 1.409706 7.423061 8.093605 9.109975 0.000000 2.793748 4.128666 6.857713 4.295989 8.001662 5.198994 5.747471 5.157734 2.871156 7.215790 5.160628 2.452418 6.414426 2.468048 6.366235 1.414208 7.438523 1.405987 8.330702 9.315342 7.422312 0.000000 5.338389 4.388120 3.957278 2.104045 4.234187 1.108242 2.188867 3.279104 2.665642 2.974587 4.235941 3.734137 4.068924 3.028416 5.518368 4.774606 5.374201 4.213371 5.139217 5.187304 5.992166 4.988261 0.000000 6.664477 4.573738 2.548143 2.089600 4.023560 1.104199 2.170388 2.545309 3.370134 2.556490 3.723199 4.402066 2.771582 4.084961 4.720921 5.695208 3.983292 5.433715 4.701990 4.894757 4.819799 6.148594 1.779532 0.000000 5.502245 5.750257 2.410271 2.704337 2.885167 2.170577 1.101981 3.439320 3.479237 2.190837 4.824955 4.852426 3.363461 3.427689 5.832177 5.860080 4.691754 4.755414 2.858536 4.280378 5.780086 5.843537 3.055359 2.679788 0.000000 4.542615 6.021339 3.999839 3.127054 2.663352 2.213313 1.105769 4.349151 3.448819 2.150101 5.600290 4.850348 4.722510 2.930678 6.829948 5.636631 6.125855 4.098983 3.278348 3.987406 7.054426 5.345660 2.414820 3.063196 1.795854 0.000000 7.544514 6.868722 2.890106 4.007483 2.166457 2.805335 2.177935 4.439661 5.176863 1.123149 5.795956 6.448210 4.005721 5.406949 6.608223 7.637914 5.082313 6.776129 2.753976 2.822122 6.300514 7.800358 3.460423 2.412230 2.480645 3.073951 0.000000 6.900738 6.911261 4.229849 4.165605 2.096055 2.682147 2.173625 5.022608 5.044961 1.109047 6.280716 6.310268 5.071042 5.057232 7.326587 7.353015 6.294340 6.294306 3.397263 2.569644 7.326387 7.362251 2.725948 2.624098 3.090799 2.545945 1.793282 0.000000 2.892604 4.998655 4.543437 2.721792 4.608444 2.804966 2.571695 4.020474 2.185680 4.023229 4.958015 3.435226 4.802465 1.089590 6.271161 3.911813 6.157739 2.165774 4.911765 5.979826 6.790543 3.444436 2.907993 3.893737 2.709951 2.004323 4.746517 4.379873 0.000000 8.840140 2.901924 5.322291 4.658546 9.357138 5.860608 7.074908 3.465724 5.011838 8.029171 2.170749 4.390849 3.912700 6.373533 1.094128 5.346568 3.434470 7.050969 9.495028 10.409445 2.183677 6.649130 6.327052 5.676969 6.854547 7.759283 7.660683 8.293730 7.047239 0.000000 4.969171 2.922141 7.191901 4.648407 9.273971 5.846890 6.812684 5.002054 3.455230 8.232723 4.406902 2.169051 6.344009 3.917832 5.348273 1.094790 7.049088 3.410186 9.629471 10.542366 6.628067 2.175885 5.685465 6.537726 6.879742 6.710360 8.591617 8.327228 5.006509 5.297884 0.000000 9.480476 5.729546 2.685808 4.675077 7.043607 5.134770 5.620047 3.466675 5.832258 6.001012 3.897631 6.300055 2.174692 6.856947 3.433849 7.589408 1.098097 8.060054 6.781016 7.895199 2.178924 8.413268 6.112465 4.567615 5.067344 6.639404 5.191631 6.620878 6.877632 4.348306 8.112499 0.000000 8.078298 8.700949 3.995760 5.687668 2.176169 4.790985 3.513431 6.088204 6.627473 2.794877 7.497213 7.990665 5.397982 6.486363 8.206895 9.019261 6.333592 7.731331 1.121967 2.806974 7.698003 8.926270 5.544684 4.742695 3.160312 4.015397 2.607261 3.763435 5.590557 9.296758 10.038778 6.158427 0.000000 7.666100 9.584310 5.427384 6.508492 2.117109 5.542637 4.038264 7.207381 7.167687 3.415491 8.622814 8.584464 6.770224 6.670732 9.501941 9.418127 7.852157 7.730648 1.104638 2.645946 9.161234 9.056321 6.075073 5.767138 3.860873 4.052690 3.768622 4.204698 5.632762 10.568864 10.492084 7.794655 1.801220 0.000000 6.401388 7.976009 4.012916 4.939856 2.128400 4.214209 2.722632 5.622252 5.555426 2.738086 7.013402 6.949228 5.269425 5.122547 7.915685 7.792780 6.419901 6.237798 1.102624 3.399830 7.661735 7.504279 4.898687 4.583010 2.243539 2.845718 3.111597 3.751900 4.143936 8.963111 8.851047 6.496276 1.800346 1.782745 0.000000 9.113760 9.502512 5.414055 6.598324 2.181614 5.267279 4.285610 7.146625 7.608992 2.799282 8.504902 8.948783 6.648848 7.527156 9.296029 10.024501 7.606869 8.776329 2.796514 1.121055 8.890011 9.964937 5.622455 4.983626 4.620611 4.687436 2.711366 2.978079 6.658580 10.350163 11.031140 7.503665 2.696875 3.084619 3.828061 0.000000 8.273169 9.219580 6.021894 6.403672 2.122136 4.950310 4.047844 7.243212 7.198718 2.680299 8.549902 8.517463 7.096973 6.956065 9.539696 9.462456 8.236869 8.075640 3.397825 1.104770 9.394016 9.279063 4.956270 4.882191 4.733258 4.111465 3.179806 2.316483 6.095240 10.537934 10.475278 8.359867 3.824192 3.642217 4.227588 1.800203 0.000000 8.596460 10.203566 6.416380 7.201828 2.121837 5.885403 4.629159 7.999141 7.951538 3.404392 9.389252 9.349585 7.678780 7.542867 10.330882 10.241313 8.785967 8.625398 2.669231 1.104891 10.057068 9.931058 6.104467 5.921629 4.980994 4.619510 3.828777 3.582631 6.549065 11.379750 11.301972 8.772997 3.139337 2.390257 3.648541 1.799123 1.787151 0.000000 10.110947 4.971779 4.626859 5.398565 9.068289 6.293100 7.204958 3.968582 6.225739 7.850658 3.432471 6.115336 3.441369 7.495153 2.178723 7.263716 2.176172 8.453656 8.967915 9.991204 1.094215 8.387082 7.056466 5.823130 6.779436 8.114138 7.182650 8.293657 7.866232 2.524028 7.452316 2.511303 8.485966 10.020704 8.564383 9.691718 10.301661 10.934244 0.000000 2.933786 4.989549 7.925835 5.388634 8.915186 6.261086 6.748621 6.225617 3.963792 8.205068 6.145012 3.447325 7.478626 3.456652 7.289206 2.189288 8.466039 2.182834 9.231462 10.222075 8.387228 1.092675 5.995020 7.223547 6.843313 6.260404 8.836326 8.330597 4.342005 7.476926 2.522644 9.442675 9.876662 9.894919 8.382342 10.921777 10.166497 10.784188 9.316338 0.000000 8.210188 6.056213 0.989443 3.829902 4.839355 3.792417 3.744571 3.262932 5.080825 3.973626 4.401274 6.021660 1.981133 5.744945 4.664745 7.296190 2.487683 7.076015 4.492608 5.752853 3.889526 7.784871 4.874186 3.354376 3.104669 4.776366 3.198443 4.782736 5.435870 5.744108 8.076445 2.288997 3.899084 5.508709 4.256607 5.446055 6.328822 6.568107 4.599548 8.842270 0.000000 C17H19ClN2OS 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 0 315.71269999999976 AuxInfo=1/0/N:19,20,21,7,17,15,22,16,10,6,14,18,9,13,12,11,8,1,5,4,3,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClSONNCCC3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s2s8;s2s9;s3s8;s9;s11;s12;s13;s1s14;s5;s5;s15s17;s16s18;s6;s6;s7;s7;s10;s10;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2275113 0.1906461 0.1120337 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= 15931 NPrTT= 79123 LenC2= 13557 LenP2D= 41732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 257 257 258 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1700.35621491098 -1700.43038390806 -0.074168997084 -1700.66739862535 -0.237014717282 -1700.64298679009 0.024411835252 -1700.72535119921 -0.082364409117 -1700.73149478114 -0.006143581928 -1700.73175696159 -0.000262180448 -1700.73183648998 -0.000079528394 -1700.73183857771 -0.000002087733 -1700.73194903095 -0.000110453241 -1700.73195565962 -0.000006628665 -1700.73195414256 0.000001517063 -1700.73195601205 -0.000001869493 -1700.73195602718 -0.000000015131 -1700.73195602831 -0.000000001132 -1700.73195602833 -0.000000000023 -1700.73195602833 0.000000000000 -1700.73195603 17 1.694108264150e+03 -8.046422020707e+03 2.628016579714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 750000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.72D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.75D+02 1.93D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.12D+00 1.15D-01. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 7.10D-04 1.90D-03. 87 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.28D-07 2.45D-05. 12 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.41D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.49D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.01D-15 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.681 1.762 312.783 -17.347 5.792 134.303 479.648 10.211 574.337 -56.057 9.755 232.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6077.700S 2017-06-17T23:39:57.000+02:00 -100.69806 -88.10147 -18.80733 -14.03519 -13.98662 -9.98116 -9.96564 -9.96289 -9.96205 -9.94634 -9.94373 -9.93497 -9.92084 -9.91958 -9.91745 -9.91690 -9.91630 -9.91625 -9.91358 -9.90819 -9.90711 -9.88705 -9.17707 -7.70299 -7.00281 -6.98911 -6.98881 -5.72607 -5.72148 -5.71195 -0.98539 -0.88399 -0.83247 -0.80706 -0.78951 -0.76751 -0.72967 -0.70696 -0.70102 -0.67982 -0.67073 -0.63487 -0.63344 -0.61749 -0.58224 -0.57249 -0.56337 -0.54849 -0.52078 -0.51124 -0.49923 -0.47601 -0.46270 -0.44095 -0.43511 -0.43082 -0.42283 -0.41943 -0.40609 -0.40030 -0.39874 -0.39253 -0.38599 -0.37878 -0.36313 -0.36012 -0.35471 -0.34616 -0.34378 -0.34156 -0.33681 -0.32554 -0.32236 -0.32073 -0.31457 -0.31239 -0.30069 -0.29627 -0.28874 -0.28465 -0.26512 -0.26463 -0.25421 -0.23138 -0.22230 -0.19664 -0.16705 -0.15769 -0.05479 -0.04818 -0.03801 -0.03385 -0.01261 0.00078 0.01673 0.03230 0.07213 0.07781 0.08411 0.08949 0.09826 0.10423 0.10971 0.11266 0.11703 0.12172 0.13034 0.13180 0.13722 0.14410 0.14696 0.15580 0.15656 0.15826 0.16782 0.17458 0.18510 0.18610 0.18751 0.19447 0.20201 0.20659 0.21030 0.21760 0.22969 0.23480 0.24000 0.24379 0.25278 0.25547 0.25918 0.26622 0.27051 0.27629 0.28908 0.29519 0.30269 0.30660 0.31582 0.32440 0.32484 0.32838 0.33114 0.33918 0.34498 0.34821 0.35343 0.35369 0.36171 0.36502 0.36739 0.37339 0.37460 0.37827 0.38305 0.38592 0.38986 0.39653 0.40104 0.40553 0.40831 0.41084 0.42400 0.42746 0.44213 0.44472 0.44843 0.45446 0.47443 0.48033 0.49334 0.49788 0.50085 0.51656 0.52150 0.52268 0.54772 0.55851 0.56519 0.58627 0.59085 0.60368 0.60593 0.61377 0.62610 0.63785 0.66090 0.66879 0.67113 0.68154 0.69897 0.71307 0.71846 0.73869 0.74464 0.76371 0.78943 0.79468 0.80575 0.81530 0.83910 0.84843 0.85630 0.86515 0.88475 0.90984 0.92093 0.92588 0.93139 0.94519 0.95880 0.96917 0.97648 0.98928 0.99916 1.01280 1.02685 1.04649 1.05477 1.05844 1.08224 1.08430 1.11047 1.12142 1.13570 1.13780 1.14601 1.15479 1.16642 1.19520 1.19829 1.22041 1.22774 1.24506 1.27037 1.29678 1.33682 1.38692 1.40996 1.41941 1.47968 1.53672 1.60115 1.75116 5.12615 5.16095 5.25919 5.88051 5.91348 5.91788 7.50114 8.82496 22.25384 22.32356 22.50546 22.52445 22.54260 22.56701 22.57684 22.58300 22.59702 22.62811 22.64876 22.66041 22.68288 22.68599 22.69457 22.77189 22.78558 31.53206 31.57065 41.51813 191.76934 217.72736 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 Cl S 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 H H -0.067311 0.226651 -0.455234 -0.276517 -0.076738 -0.405501 -0.341591 0.358356 0.506792 -0.393992 -0.289441 -0.369761 0.227753 -0.227546 -0.313745 -0.262846 -0.400127 -0.132033 -0.626860 -0.614310 -0.220924 -0.272399 0.237451 0.225768 0.248329 0.206001 0.185353 0.213625 0.270775 0.251256 0.250844 0.216454 0.176863 0.220548 0.239683 0.183449 0.226295 0.222063 0.233245 0.259356 0.359968 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 Cl S O N N C C C C C C C C C C C C C C C C C -0.067311 0.226651 -0.095266 -0.276517 -0.076738 0.057718 0.112739 0.358356 0.506792 0.004985 -0.289441 -0.369761 0.227753 0.043229 -0.062489 -0.012002 -0.183673 -0.132033 0.010233 0.017496 0.012321 -0.013043 0.00000 7.40391205e-01 -1.74089831e+00 -2.43240750e-01 2.62680725e+02 1.76206104e+00 3.12783189e+02 -1.73466784e+01 5.79234404e+00 1.34302681e+02 -5.7104 -3.7803 -0.0017 -0.0017 -0.0015 6.0937 21.6494 31.7222 34.8351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6284 31.6598 34.8315 48.7430 74.0024 83.9165 106.7831 131.1336 137.5488 174.0402 187.3762 205.4994 221.7018 235.7559 247.0257 250.2429 274.8767 288.0238 300.1505 310.3203 337.0642 340.9892 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