Gaussian 09 GINC-KIMIK2032 CBGUSER 000198045 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.6470999999998 0 1 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30581.inp" -scrdir="/scratch/" chk=000198045.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198045 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 20 20 20 21 21 22 22 19 13 15 20 6 7 11 12 13 37 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 35 36 14 15 16 17 18 38 19 39 19 40 21 41 42 22 43 44 45 1.727 1.225 1.3703 1.4675 1.5018 1.5015 1.499 1.4808 1.3915 1.0188 1.5373 1.1122 1.1115 1.5383 1.1111 1.1112 1.5337 1.1048 1.1085 1.5337 1.1087 1.1046 1.1063 1.1054 1.5459 1.1118 1.11 1.1124 1.1167 1.496 1.4138 1.4041 1.4043 1.3972 1.0984 1.3941 1.0857 1.3948 1.089 1.497 1.1053 1.1063 1.3296 1.0948 1.0826 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 6 6 7 12 12 13 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 5 5 5 11 11 35 2 2 5 13 13 15 3 3 14 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 21 21 41 20 20 22 21 21 44 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 20 7 11 11 13 37 37 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 5 14 14 15 16 16 14 17 17 18 38 38 19 39 39 19 40 40 17 18 18 21 41 42 41 42 42 22 43 43 44 45 45 118.9404 110.8478 110.6757 110.5956 120.4029 116.9093 121.4676 109.8209 107.8674 112.6749 109.6338 109.9964 106.7499 109.7241 112.7288 107.834 109.8628 109.3671 107.2304 111.038 109.6416 109.341 110.5886 109.6271 106.4929 111.1294 109.2573 109.6719 109.5309 110.5775 106.5589 109.8653 110.1546 110.1965 110.1968 110.1863 106.1842 107.5418 113.7583 109.6323 109.8301 109.6487 106.4008 110.946 108.9774 109.2395 110.4437 110.049 107.0942 121.0229 121.4785 117.3809 125.5287 116.2524 118.1915 114.6633 123.7356 121.6009 121.4172 118.4832 120.0984 117.6682 122.0873 120.2444 118.3974 120.6333 120.9686 118.3954 118.8879 122.7166 103.1482 108.1271 108.4909 113.2435 112.4104 110.9466 122.8592 114.3084 122.831 122.8757 124.3343 112.79 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 20 20 15 15 15 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 37 37 37 12 12 37 37 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 2 2 5 5 13 13 16 16 13 13 15 15 3 3 14 14 14 14 38 38 15 15 39 39 16 16 40 40 3 3 41 41 42 42 20 20 43 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 14 17 21 41 42 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 11 35 36 11 35 36 2 14 2 14 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 5 35 36 5 35 36 5 35 36 15 16 15 16 3 17 3 17 18 38 18 38 19 39 19 39 19 40 19 40 1 18 1 18 1 17 1 17 22 43 22 43 22 43 44 45 44 45 179.1393 -0.6899 -177.0846 62.7233 -57.6827 60.1434 179.5798 -62.8493 -176.7607 -57.3243 60.2466 -60.045 62.7424 -179.0848 176.8129 -60.3997 57.7731 81.3624 -40.4987 -159.4825 -155.3958 82.7431 -36.2406 88.0406 -150.1475 -33.4522 -79.5234 42.2885 158.9838 6.4796 -177.4076 173.4683 -10.4189 -57.6171 179.8815 63.4749 -175.9669 61.5316 -54.8749 66.9401 -55.5613 -171.9678 57.5544 -63.4208 -179.8762 -66.9129 172.1119 55.6565 175.6465 54.6713 -61.7841 55.0945 -66.4826 176.6856 177.0457 55.4687 -61.3631 -65.8292 172.5938 55.762 -55.1072 66.4446 -176.7045 65.7071 -172.7411 -55.8902 -177.1518 -55.6 61.251 171.9285 50.9779 -67.0548 -63.7973 175.252 57.2194 52.7838 -68.1668 173.8005 -153.565 24.4874 30.341 -151.6066 -0.9496 178.8836 -178.9678 0.8654 -179.2978 0.2993 -1.096 178.501 179.6336 -0.3117 -0.1841 179.8706 0.6386 -179.6577 -178.9521 0.7517 179.7822 -0.3039 -0.2714 179.6425 179.9969 0.0834 0.2942 -179.6193 -172.6175 7.801 -55.9986 124.4199 70.7267 -108.8548 -179.4969 0.4549 0.0492 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 13588 LenP2D= 41742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00283 0.00393 0.00492 0.00536 0.00554 0.00667 0.00753 0.00875 0.01160 0.01504 0.01597 0.01797 0.01855 0.01921 0.01987 0.02073 0.02076 0.02095 0.02127 0.02144 0.02146 0.02161 0.02882 0.03041 0.03167 0.03449 0.03948 0.04202 0.04244 0.04401 0.04505 0.04843 0.04890 0.04991 0.05356 0.05440 0.05508 0.05832 0.05997 0.06611 0.06666 0.07365 0.07890 0.07933 0.07953 0.08405 0.08827 0.08982 0.09084 0.09190 0.09417 0.11221 0.11959 0.12333 0.12577 0.12880 0.13870 0.14374 0.15041 0.15722 0.15917 0.15985 0.16006 0.16007 0.16076 0.16122 0.18408 0.21025 0.21686 0.21867 0.22035 0.22372 0.22400 0.22640 0.24041 0.24541 0.24902 0.25026 0.25167 0.25524 0.26788 0.27558 0.27941 0.28099 0.28353 0.28816 0.28872 0.31503 0.31777 0.31982 0.32221 0.32346 0.32385 0.32459 0.32475 0.32502 0.32577 0.32630 0.32737 0.32760 0.32923 0.32997 0.33064 0.33099 0.33149 0.33162 0.33195 0.33694 0.33854 0.34340 0.34550 0.34908 0.35293 0.35592 0.35802 0.36426 0.39396 0.41542 0.44002 0.44450 0.45691 0.45993 0.46542 0.47001 0.50582 0.59951 0.72380 0.87343 RFO step: Lambda=-5.51257162D-07. 1 2 3 0.00238333 0.00000376 0.00000000 0.00000295 0.00000246 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.44652 2.41329 2.66320 2.80928 2.81188 2.80711 2.79869 2.77608 2.60480 1.93883 2.91307 2.08693 2.12140 2.91644 2.12284 2.09099 2.92111 2.09204 2.09235 2.92100 2.09268 2.09263 2.09775 2.09110 2.93198 2.11023 2.09236 2.08645 2.08412 2.86636 2.70229 2.67712 2.67727 2.66237 2.06948 2.65672 2.06265 2.65634 2.06464 2.84275 2.09202 2.09692 2.56109 2.07557 2.06951 2.07309 2.07487 1.94179 1.96258 1.97587 2.11625 2.10908 2.05729 1.93823 1.90197 1.92928 1.92334 1.90495 1.86471 1.93626 1.94300 1.89080 1.89957 1.92008 1.87313 1.93043 1.90852 1.89925 1.93154 1.91319 1.87993 1.93241 1.89583 1.91007 1.91086 1.93273 1.88085 1.92127 1.90680 1.93116 1.90715 1.92904 1.86744 1.94121 1.96239 1.89391 1.89439 1.89893 1.87083 1.96130 1.90901 1.88052 1.90529 1.91305 1.89346 2.13101 2.09935 2.05265 2.21463 2.01597 2.05258 2.05283 2.12084 2.10951 2.14146 2.02809 2.11364 2.07304 2.12547 2.08465 2.05356 2.11759 2.11203 2.06194 2.08506 2.13618 1.87336 1.91022 1.88890 1.94731 1.93420 1.90859 2.15799 2.02122 2.10359 2.12016 2.12473 2.03829 3.11303 -0.02956 -3.03729 1.12977 -0.94886 1.03403 -3.12730 -1.08304 -3.01188 -0.89002 1.15425 -1.03197 1.08627 -3.14124 3.02110 -1.14384 0.91183 1.40757 -0.72111 -2.78740 -2.65637 1.49813 -0.56817 1.56459 -2.59964 -0.54465 -1.54017 0.57879 2.63378 0.01475 3.13648 3.12057 -0.04088 -0.98907 -3.12049 1.11353 -3.09838 1.05339 -0.99578 1.14221 -0.98921 -3.03838 0.98846 -1.11030 3.12369 -1.15510 3.02932 0.98013 3.08034 0.98158 -1.06761 0.94283 -1.15145 3.08015 3.06069 0.96642 -1.08517 -1.15142 3.03748 0.98590 -0.94307 1.15100 -3.08163 1.14670 -3.04242 -0.99187 -3.06501 -0.97095 1.07960 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0.00006 -0.00002 0.00003 0.00001 0.00035 0.00004 -0.00017 -0.00010 -0.00013 0.00017 -0.00010 0.00000 0.00006 -0.00007 -0.00007 0.00004 -0.00004 -0.00002 0.00001 0.00005 -0.00004 -0.00006 0.00008 -0.00007 0.00005 0.00004 -0.00003 -0.00009 0.00002 0.00002 0.00000 0.00006 -0.00001 0.00066 0.00040 -0.00066 0.00001 -0.00038 -0.00009 -0.00036 -0.00009 -0.00009 0.00022 0.00036 -0.00003 -0.00007 -0.00001 0.00009 0.00009 -0.00008 -0.00002 -0.00010 -0.00001 0.00011 -0.00002 -0.00023 0.00025 -0.00026 0.00022 0.00004 -0.00008 0.00007 0.00001 -0.00011 -0.00016 0.00027 -0.00008 0.00003 0.00032 -0.00020 0.00002 -0.00007 -0.00005 0.00010 -0.00006 -0.00008 0.00026 -0.00018 -0.00299 -0.00372 0.00106 0.00134 0.00122 0.00010 0.00011 0.00019 -0.00051 -0.00049 -0.00042 -0.00014 -0.00002 -0.00016 -0.00011 0.00001 -0.00013 0.00227 0.00149 0.00178 0.00182 0.00104 0.00133 0.00280 0.00277 0.00264 0.00015 0.00012 -0.00001 -0.00132 -0.00037 0.00126 0.00220 -0.00022 -0.00023 -0.00014 -0.00054 -0.00056 -0.00047 -0.00023 -0.00024 -0.00015 0.00015 0.00008 0.00011 0.00012 0.00005 0.00008 0.00021 0.00014 0.00017 0.00004 0.00008 0.00007 0.00002 0.00006 0.00005 0.00000 0.00005 0.00004 0.00007 0.00004 0.00006 0.00015 0.00012 0.00014 0.00017 0.00014 0.00016 -0.00141 -0.00121 -0.00151 -0.00046 -0.00025 -0.00056 -0.00076 -0.00056 -0.00086 -0.00260 -0.00221 -0.00352 -0.00314 -0.00012 0.00060 -0.00051 0.00021 -0.00022 -0.00014 0.00013 0.00020 0.00040 -0.00015 -0.00035 -0.00090 -0.00031 -0.00037 -0.00040 -0.00046 -0.00014 0.00015 0.00041 0.00069 0.00046 0.00017 0.00052 0.00023 0.00154 0.00184 0.00141 0.00171 0.00120 0.00149 0.00044 -0.00010 0.00013 -0.00041 3.44689 2.41322 2.66334 2.80900 2.81184 2.80709 2.79838 2.77603 2.60489 1.93882 2.91312 2.08688 2.12138 2.91643 2.12281 2.09102 2.92106 2.09208 2.09235 2.92095 2.09268 2.09264 2.09776 2.09110 2.93198 2.11041 2.09237 2.08649 2.08407 2.86620 2.70231 2.67723 2.67740 2.66236 2.06950 2.65672 2.06256 2.65626 2.06462 2.84282 2.09207 2.09692 2.56110 2.07555 2.06955 2.07310 2.07516 1.94150 1.96307 1.97529 2.11631 2.10906 2.05732 1.93824 1.90232 1.92932 1.92317 1.90485 1.86458 1.93643 1.94290 1.89080 1.89963 1.92000 1.87306 1.93047 1.90848 1.89923 1.93156 1.91324 1.87988 1.93235 1.89590 1.91000 1.91090 1.93277 1.88082 1.92118 1.90682 1.93118 1.90715 1.92910 1.86743 1.94187 1.96279 1.89325 1.89439 1.89856 1.87074 1.96094 1.90893 1.88043 1.90550 1.91340 1.89343 2.13094 2.09934 2.05275 2.21473 2.01589 2.05256 2.05273 2.12083 2.10962 2.14144 2.02786 2.11389 2.07278 2.12569 2.08469 2.05348 2.11766 2.11204 2.06184 2.08490 2.13645 1.87328 1.91025 1.88922 1.94711 1.93423 1.90852 2.15795 2.02132 2.10353 2.12007 2.12499 2.03812 3.11004 -0.03328 -3.03623 1.13111 -0.94764 1.03412 -3.12718 -1.08285 -3.01239 -0.89051 1.15383 -1.03211 1.08625 -3.14140 3.02099 -1.14383 0.91170 1.40984 -0.71961 -2.78562 -2.65455 1.49917 -0.56683 1.56739 -2.59686 -0.54201 -1.54002 0.57891 2.63377 0.01344 3.13611 3.12183 -0.03868 -0.98929 -3.12072 1.11338 -3.09892 1.05283 -0.99625 1.14198 -0.98945 -3.03854 0.98860 -1.11022 3.12380 -1.15499 3.02937 0.98021 3.08055 0.98173 -1.06744 0.94287 -1.15137 3.08022 3.06071 0.96648 -1.08512 -1.15142 3.03753 0.98593 -0.94300 1.15104 -3.08158 1.14685 -3.04230 -0.99173 -3.06484 -0.97080 1.07977 -3.08709 1.07521 -0.99676 -0.91844 -3.03933 1.17189 1.11153 -1.00936 -3.08133 -3.10226 0.04306 0.05789 -3.07997 0.01208 -3.12780 -3.13331 0.01000 3.13264 -0.00963 -0.00558 3.13532 3.13667 -0.01262 -0.00670 3.12720 -0.00208 -3.14092 3.14024 0.00139 3.13948 -0.00140 0.00540 -3.13548 -3.13516 0.00571 0.00369 -3.13862 -2.14560 1.02599 -0.05310 3.11849 2.07800 -1.03359 -3.10002 0.03720 0.01022 -3.13575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000029 0.007735 0.002384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159149e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 20 20 20 21 21 22 22 19 13 15 20 6 7 11 12 13 37 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 35 36 14 15 16 17 18 38 19 39 19 40 21 41 42 22 43 44 45 1.8238 1.2771 1.4093 1.4866 1.488 1.4855 1.481 1.469 1.3784 1.026 1.5415 1.1044 1.1226 1.5433 1.1234 1.1065 1.5458 1.1071 1.1072 1.5457 1.1074 1.1074 1.1101 1.1066 1.5515 1.1167 1.1072 1.1041 1.1029 1.5168 1.43 1.4167 1.4168 1.4089 1.0951 1.4059 1.0915 1.4057 1.0926 1.5043 1.1071 1.1096 1.3553 1.0983 1.0951 1.097 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 6 6 7 12 12 13 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 5 5 5 11 11 35 2 2 5 13 13 15 3 3 14 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 21 21 41 20 20 22 21 21 44 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 20 7 11 11 13 37 37 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 5 14 14 15 16 16 14 17 17 18 38 38 19 39 39 19 40 40 17 18 18 21 41 42 41 42 42 22 43 43 44 45 45 118.8813 111.2562 112.4473 113.2089 121.2522 120.8415 117.874 111.0524 108.9749 110.5396 110.1995 109.1456 106.8402 110.9394 111.3255 108.3347 108.8372 110.0124 107.3224 110.6056 109.3502 108.819 110.6693 109.6179 107.7118 110.7188 108.623 109.4388 109.4841 110.7373 107.7648 110.0808 109.2517 110.6472 109.2716 110.5258 106.9964 111.2231 112.4364 108.5133 108.5403 108.8009 107.1907 112.374 109.3785 107.7458 109.1649 109.6097 108.4873 122.0979 120.2839 117.6084 126.8892 115.5064 117.6042 117.6188 121.5153 120.866 122.6963 116.201 121.1027 118.7767 121.7803 119.4417 117.6603 121.3291 121.0104 118.1407 119.4653 122.394 107.3355 109.4474 108.2261 111.5727 110.8217 109.3539 123.6439 115.8072 120.5268 121.4761 121.7379 116.7856 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 20 20 15 15 15 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 37 37 37 12 12 37 37 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 2 2 5 5 13 13 16 16 13 13 15 15 3 3 14 14 14 14 38 38 15 15 39 39 16 16 40 40 3 3 41 41 42 42 20 20 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 14 17 21 41 42 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 11 35 36 11 35 36 2 14 2 14 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 5 35 36 5 35 36 5 35 36 15 16 15 16 3 17 3 17 18 38 18 38 19 39 19 39 19 40 19 40 1 18 1 18 1 17 1 17 22 43 22 43 22 43 44 45 44 178.3633 -1.6939 -174.0241 64.7311 -54.3656 59.2454 -179.181 -62.0534 -172.5678 -50.9941 66.1335 -59.1276 62.2388 -179.9797 173.0962 -65.5375 52.244 80.6481 -41.3163 -159.7064 -152.199 85.8367 -32.5535 89.6444 -148.9481 -31.206 -88.2452 33.1623 150.9045 0.8453 179.7073 178.7955 -2.3425 -56.6696 -178.7909 63.8004 -177.524 60.3547 -57.054 65.4435 -56.6778 -174.0865 56.6345 -63.6155 178.9743 -66.1826 173.5674 56.1572 176.4905 56.2405 -61.1697 54.0203 -65.973 176.4797 175.3649 55.3716 -62.1758 -65.9717 174.035 56.4877 -54.0337 65.9475 -176.5646 65.701 -174.3178 -56.8299 -175.6123 -55.6311 61.8568 -176.7961 61.6744 -57.0236 -52.5965 -174.126 67.1761 63.7297 -57.7998 -176.4978 -177.5976 2.594 3.5187 -176.2896 0.6989 -179.2443 -179.4963 0.5605 179.4999 -0.5439 -0.3271 179.6291 179.695 -0.714 -0.364 179.227 -0.1009 -179.94 179.945 0.1059 179.887 -0.0885 0.2863 -179.6892 -179.6581 0.3171 0.1815 -179.8433 -123.0223 58.6797 -3.1234 178.5785 118.9919 -59.3061 -177.643 2.1369 0.5783 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6470999999998 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676435 0.000000 5.133157 4.017772 0.000000 10.400506 4.620188 5.747948 0.000000 6.828038 2.279031 2.677187 3.775661 0.000000 10.962382 4.622720 6.709137 1.501796 4.475171 0.000000 11.222391 5.826289 6.381334 1.501497 4.889663 2.472832 0.000000 12.461699 6.085858 8.109159 2.486815 5.850642 1.537271 2.929223 0.000000 12.695340 7.057676 7.836628 2.485931 6.178778 2.926721 1.538287 2.510587 0.000000 13.218865 7.105338 8.622449 2.936612 6.673539 2.531444 2.533660 1.533698 1.533689 0.000000 8.927317 3.469205 4.323054 1.498992 2.493850 2.468208 2.466769 3.823954 3.822989 4.343539 0.000000 8.288676 2.784655 3.978467 2.456329 1.480829 3.122605 3.759120 4.413978 4.892158 5.294407 1.545875 0.000000 6.011859 1.225010 2.855137 4.638379 1.391506 5.018051 5.764792 6.488815 7.091317 7.393778 3.301675 2.492944 0.000000 4.519636 2.377493 2.343810 5.998132 2.467582 6.477508 7.001595 7.960393 8.399442 8.800960 4.578084 3.845566 1.495976 0.000000 3.981995 3.648710 1.370335 6.497694 3.023817 7.232174 7.299195 8.697645 8.755020 9.369324 5.031009 4.477432 2.587430 1.413779 0.000000 3.985841 2.807544 3.630584 7.087486 3.667615 7.351381 8.168715 8.826923 9.529195 9.778729 5.726450 4.922372 2.463288 1.404133 2.417849 0.000000 2.686300 4.811170 2.446861 7.893016 4.406121 8.619567 8.648041 10.094444 10.119925 10.754445 6.419821 5.871594 3.865022 2.459942 1.404258 2.813315 0.000000 2.693618 4.191752 4.168234 8.383406 4.866543 8.713308 9.395499 10.199644 10.797711 11.110132 6.977124 6.212682 3.772011 2.443125 2.800931 1.397155 2.447640 0.000000 1.727046 4.987807 3.680778 8.703392 5.129638 9.244026 9.576100 10.739413 11.031654 11.520439 7.239881 6.578752 4.285351 2.792604 2.394494 2.398141 1.394111 1.394794 0.000000 5.351241 5.473740 1.467550 6.661909 4.000204 7.785113 7.053302 9.114172 8.488580 9.453065 5.325531 5.164052 4.320449 3.705547 2.444953 4.861099 2.862761 5.100908 4.254821 0.000000 6.845191 5.928298 2.322533 5.979124 4.133903 7.270891 6.134270 8.465199 7.496684 8.617036 4.831870 4.938616 4.827034 4.643849 3.627897 5.951761 4.309858 6.406987 5.687804 1.496994 0.000000 7.696253 7.246612 3.601333 6.848040 5.385330 8.227744 6.791653 9.306144 8.044646 9.300022 5.862743 6.067248 6.148244 5.941185 4.845817 7.219253 5.332058 7.573567 6.726165 2.483731 1.329647 0.000000 10.509044 3.995798 6.544791 2.125434 4.073248 1.112246 3.422345 2.179293 3.921817 3.492502 2.666889 2.749030 4.504557 5.999020 6.904265 6.750594 8.277612 8.139969 8.784422 7.746264 7.405619 8.456735 0.000000 10.893333 4.571771 6.841558 2.185786 4.804107 1.111453 2.789574 2.183365 3.377369 2.838904 2.764113 3.651588 5.104049 6.506086 7.287163 7.304013 8.632491 8.639836 9.200647 7.929475 7.485838 8.474683 1.784645 0.000000 11.175279 5.863626 6.499226 2.185920 5.220361 2.789277 1.111111 3.378552 2.182285 2.839095 2.764205 4.246659 5.889964 7.065314 7.360406 8.182828 8.665028 9.375938 9.559381 7.161105 6.304845 6.982472 3.794693 2.647147 0.000000 10.974996 6.128343 5.962238 2.123963 4.823910 3.421142 1.111198 3.920210 2.175957 3.490858 2.667865 3.882065 5.842274 6.939538 7.029482 8.208501 8.334067 9.355175 9.379647 6.440155 5.366506 5.884214 4.234994 3.795696 1.789072 0.000000 12.964177 6.406285 8.862984 3.444589 6.516785 2.173864 3.930920 1.104840 3.478534 2.182809 4.632822 5.120557 6.984754 8.470123 9.329704 9.202362 10.709350 10.589548 11.244115 9.949486 9.394118 10.291195 2.519956 2.486491 4.201824 4.969022 0.000000 12.652148 6.370240 8.244716 2.756039 5.896526 2.172711 3.350999 1.108488 2.797980 2.173265 4.118635 4.416693 6.675157 8.144501 8.861472 9.032676 10.263296 10.405037 10.928566 9.229317 8.553584 9.355569 2.473934 3.093061 4.065194 4.149943 1.773357 0.000000 12.891740 7.343324 7.962981 2.753323 6.235428 3.346612 2.172668 2.795600 1.108688 2.172169 4.116152 4.913971 7.286862 8.592189 8.919155 9.749454 10.288337 11.017103 11.227802 8.581355 7.548064 8.038109 4.151004 4.062518 3.091835 2.467683 3.810469 2.626108 0.000000 13.350832 7.943618 8.430203 3.443967 7.020780 3.928657 2.174943 3.478241 1.104569 2.182456 4.632280 5.822956 7.932398 9.173780 9.422891 10.341842 10.751843 11.568811 11.723348 8.944445 7.847362 8.254936 4.970184 4.201095 2.486121 2.518303 4.333174 3.811978 1.774063 0.000000 13.288971 7.199976 8.826020 3.391528 7.005476 2.834210 2.836836 2.178353 2.178884 1.106258 4.601084 5.719996 7.573611 8.945261 9.525998 9.875288 10.881452 11.185650 11.611940 9.660335 8.868073 9.573026 3.850981 2.692749 2.693703 3.852203 2.497218 3.090377 3.090160 2.498371 0.000000 14.273494 8.109054 9.643507 3.926062 7.651133 3.491983 3.493824 2.178240 2.178102 1.105395 5.380631 6.233764 8.410009 9.833571 10.408686 10.801889 11.800050 12.145280 12.569412 10.448230 9.560848 10.180818 4.332062 3.848650 3.848403 4.329042 2.534803 2.486147 2.485388 2.533608 1.768442 0.000000 8.647129 3.042672 4.401906 2.196799 2.782706 2.640374 2.962387 4.125463 4.341705 4.636906 1.111796 2.189039 3.116746 4.356373 4.921878 5.380343 6.263461 6.627097 6.972048 5.483127 5.171935 6.273166 2.827025 2.480639 2.845059 3.334086 4.754711 4.648875 4.849219 5.077283 4.643665 5.726886 0.000000 8.743875 4.097496 3.841268 2.144099 2.692903 3.404308 2.541407 4.613172 4.009158 4.853660 1.110004 2.185361 3.638637 4.661922 4.793944 5.946934 6.132211 7.073937 7.120691 4.602302 3.903339 4.845278 3.738187 3.657826 2.810213 2.282261 5.517101 4.865223 4.267232 4.632283 5.102179 5.867468 1.779074 0.000000 8.845241 3.765022 4.408286 2.635772 2.121690 3.483523 3.874542 4.490287 4.804894 5.342793 2.197352 1.112371 3.350052 4.560337 5.039390 5.661737 6.395637 6.893454 7.174632 5.430858 5.047942 6.041053 3.144871 4.253981 4.602782 3.848565 5.289986 4.231616 4.577151 5.747481 5.956493 6.166974 3.113897 2.587278 0.000000 8.599161 2.458965 4.775557 2.764230 2.128277 2.859554 4.222192 4.130019 5.182290 5.263245 2.195505 1.116663 2.637857 4.103389 5.017775 4.923215 6.374415 6.290007 6.878029 6.073600 5.985832 7.151117 2.130154 3.368393 4.656796 4.590587 4.631596 4.146511 5.237302 6.194379 5.663465 6.162338 2.514591 3.110054 1.792915 0.000000 6.603773 3.193145 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0 0 0 0 0 0 0 0 0 0 0 299.6470999999998 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817167 0.000000 5.242485 4.265614 0.000000 10.587430 4.534085 6.166063 0.000000 6.990019 2.324134 2.689996 3.808164 0.000000 10.985112 4.425987 7.030783 1.487982 4.453990 0.000000 11.520124 5.800393 6.997580 1.485459 4.947789 2.454250 0.000000 12.482991 5.845774 8.420306 2.497667 5.838105 1.541529 2.933788 0.000000 12.972835 6.978075 8.393121 2.495400 6.236114 2.930445 1.543315 2.533665 0.000000 13.358756 6.947729 9.107521 2.945938 6.699854 2.538303 2.541458 1.545783 1.545725 0.000000 9.151931 3.506175 4.766496 1.481004 2.510089 2.467865 2.476673 3.827034 3.833225 4.364609 0.000000 8.439142 2.824550 4.029059 2.502853 1.469037 3.186386 3.788891 4.462261 4.925169 5.347450 1.551537 0.000000 6.161729 1.277060 2.994067 4.610898 1.378399 4.902077 5.798641 6.357217 7.094557 7.334875 3.335464 2.481760 0.000000 4.650896 2.425957 2.428892 6.020549 2.477610 6.385352 7.102935 7.860068 8.473092 8.788757 4.649813 3.852941 1.516815 0.000000 4.100455 3.762982 1.409302 6.691860 3.015854 7.308918 7.639127 8.769087 9.056361 9.579615 5.258083 4.484034 2.636208 1.429989 0.000000 4.096878 2.776942 3.711705 6.992866 3.727253 7.116380 8.106983 8.583373 9.447983 9.589181 5.694705 4.962349 2.481591 1.416669 2.434994 0.000000 2.778743 4.899847 2.465907 8.086626 4.428886 8.674896 8.996240 10.150740 10.436982 10.959173 6.639669 5.897821 3.912727 2.476043 1.416751 2.813557 0.000000 2.797210 4.183973 4.250408 8.337147 4.948521 8.507917 9.397338 9.984748 10.777905 10.962797 6.992454 6.273049 3.813102 2.479549 2.841501 1.408865 2.463711 0.000000 1.823818 5.036308 3.732679 8.786808 5.194350 9.173810 9.763180 10.666044 11.194569 11.558233 7.365556 6.632140 4.338331 2.827180 2.429268 2.408225 1.405876 1.405676 0.000000 5.394443 5.751400 1.486607 7.266004 4.063559 8.277311 7.933516 9.616818 9.314401 10.186452 5.913011 5.274960 4.480422 3.792444 2.493985 4.928744 2.869677 5.156360 4.275288 0.000000 6.892143 6.380218 2.409497 6.897499 4.318489 8.096248 7.383823 9.310419 8.678954 9.722377 5.695554 5.205715 5.123426 4.826433 3.735058 6.112114 4.343640 6.526826 5.743527 1.504318 0.000000 7.754945 7.381133 3.508815 7.619010 5.232033 8.865767 8.088153 9.957075 9.249911 10.360301 6.563726 5.961254 6.138249 5.899053 4.807609 7.179934 5.327486 7.563829 6.724531 2.521667 1.355272 0.000000 10.423830 3.700310 6.689173 2.121866 4.014078 1.104356 3.404354 2.184389 3.933553 3.499933 2.642965 2.815902 4.308037 5.815958 6.841899 6.463905 8.191109 7.871722 8.609609 8.017981 7.980924 8.739224 0.000000 10.900865 4.438794 7.271690 2.155564 4.797171 1.122599 2.741507 2.184412 3.349871 2.821971 2.793527 3.753697 5.030139 6.434007 7.421411 7.031960 8.726757 8.390299 9.124513 8.543960 8.461120 9.355033 1.788337 0.000000 11.469308 5.870121 7.245263 2.163844 5.285880 2.754609 1.123357 3.361849 2.182499 2.827674 2.811895 4.306358 5.950265 7.183521 7.767859 8.080873 9.066821 9.335132 9.748702 8.203099 7.757401 8.593878 3.751113 2.563226 0.000000 11.375682 6.154048 6.626057 2.113059 4.905025 3.401529 1.106502 3.931932 2.185173 3.502422 2.654783 3.886705 5.920292 7.104457 7.435593 8.230837 8.766990 9.454881 9.661622 7.392524 6.682181 7.319686 4.220490 3.740278 1.796239 0.000000 12.871380 6.104183 9.119493 3.447798 6.475290 2.175502 3.929594 1.107062 3.502217 2.196156 4.633056 5.173302 6.802980 8.298890 9.329113 8.867252 10.677192 10.267099 11.068042 10.389175 10.192408 10.878267 2.517311 2.486204 4.169377 4.973947 0.000000 12.678648 6.099386 8.440010 2.768067 5.873995 2.168739 3.351758 1.107226 2.820676 2.182814 4.092654 4.430157 6.517962 8.028577 8.873909 8.825988 10.274866 10.229304 10.854973 9.591499 9.215091 9.728084 2.487889 3.094002 4.051765 4.165744 1.788118 0.000000 13.180187 7.235744 8.408092 2.761589 6.283937 3.344248 2.167879 2.816444 1.107400 2.181165 4.094812 4.912908 7.267499 8.653380 9.167546 9.703398 10.567457 11.036662 11.395232 9.270386 8.542149 8.964233 4.167219 4.037847 3.091136 2.479526 3.839580 2.651553 0.000000 13.681494 7.891140 9.077833 3.446613 7.086379 3.928165 2.178445 3.503195 1.107372 2.197203 4.643881 5.852459 7.960634 9.280734 9.791699 10.270887 11.143757 11.566938 11.934324 9.905267 9.184972 9.745850 4.975682 4.159214 2.481497 2.524045 4.358518 3.843119 1.789112 0.000000 13.386127 7.045010 9.373703 3.374614 7.010333 2.823569 2.826839 2.180205 2.180412 1.110084 4.619346 5.771662 7.508010 8.914599 9.752849 9.621896 11.090279 10.968782 11.614044 10.478817 10.091717 10.839303 3.831310 2.648179 2.654535 3.839432 2.497857 3.094328 3.093583 2.500940 0.000000 14.408966 7.928447 10.101901 3.942898 7.679290 3.504240 3.506151 2.195499 2.193902 1.106561 5.398981 6.282699 8.339464 9.812322 10.603762 10.610103 11.994043 11.994628 12.601074 11.158583 10.636443 11.196063 4.350422 3.838628 3.841186 4.350115 2.560772 2.508588 2.506828 2.558020 1.781825 0.000000 8.742650 3.043168 4.865377 2.168582 2.701711 2.636621 2.989592 4.137187 4.378231 4.683214 1.116687 2.180845 3.078363 4.330263 5.099166 5.189828 6.409113 6.480179 6.974631 6.098732 6.098934 7.118919 2.765513 2.516326 2.909521 3.329943 4.757469 4.629325 4.852465 5.117869 4.690259 5.771460 0.000000 9.146447 4.247816 4.490320 2.112036 2.787914 3.386111 2.529116 4.600873 3.992345 4.851333 1.107232 2.177275 3.792836 4.880569 5.204293 6.051646 6.544649 7.242419 7.421314 5.429943 5.018974 5.888545 3.710646 3.653108 2.848135 2.244581 5.502909 4.829665 4.221257 4.615879 5.095656 5.863079 1.789920 0.000000 8.982319 3.807941 4.243127 2.762316 2.110322 3.661217 3.926192 4.674805 4.892509 5.488443 2.179690 1.104100 3.328877 4.549413 4.946805 5.753007 6.344668 6.998398 7.215412 5.295696 4.985180 5.514878 3.373303 4.431124 4.668926 3.840527 5.493453 4.405271 4.642055 5.810775 6.085788 6.319190 3.090953 2.485554 0.000000 8.699198 2.468257 4.751068 2.732160 2.088544 2.880242 4.187305 4.094499 5.129007 5.239128 2.184524 1.102870 2.593551 4.073811 4.959765 4.952855 6.331752 6.325920 6.881807 6.088152 6.160741 6.885290 2.164431 3.492129 4.680195 4.529842 4.622087 4.037725 5.123859 6.147291 5.669424 6.121765 2.555483 3.089232 1.790977 0.000000 6.700597 3.223283 1.863158 4.397388 1.025984 5.258146 5.368291 6.599072 6.691198 7.340083 3.072859 2.180848 2.067608 2.598443 2.603334 3.994962 3.988934 5.022917 4.983859 3.114539 3.297137 4.223245 4.919415 5.624706 5.739783 5.115088 7.321138 6.580703 6.673660 7.464933 7.681330 8.309252 3.377552 2.987226 2.429147 2.988432 0.000000 4.982080 2.335255 4.565134 6.796630 3.953846 6.693909 7.964597 8.116979 9.226735 9.194875 5.630867 4.953322 2.582438 2.139208 3.410202 1.095120 3.908092 2.185910 3.415562 5.882785 6.964033 8.028747 5.978014 6.545222 7.898617 8.234724 8.277989 8.410134 9.529963 10.083622 9.182973 10.191730 5.030970 6.163814 5.840609 4.728730 4.465680 0.000000 2.878717 5.894258 2.742001 8.746875 5.131800 9.460001 9.572220 10.917746 11.019821 11.656655 7.296967 6.580696 4.824934 3.474498 2.197144 3.904694 1.091510 3.440107 2.162507 2.536169 4.026998 4.893326 9.030215 9.549211 9.671898 9.230743 11.509710 11.004195 11.106856 11.677702 11.816643 12.684773 7.152509 7.064476 6.903073 7.119288 4.516189 4.999426 0.000000 2.938815 4.809254 5.342952 9.130796 5.893520 9.167567 10.206946 10.622820 11.561215 11.640037 7.836154 7.147858 4.667360 3.469473 3.934049 2.186156 3.452116 1.092558 2.179922 6.221280 7.609384 8.637647 8.494612 8.980687 10.089728 10.337041 10.810762 10.907822 11.861709 12.358855 11.592349 12.662923 7.244329 8.157143 7.921039 7.091974 6.053322 2.542657 4.336295 0.000000 5.144046 6.222936 2.128718 8.042447 4.653543 8.999409 8.808680 10.312308 10.142463 10.977028 6.720718 5.888153 4.974248 4.154012 2.818407 5.156037 2.877141 5.217816 4.220580 1.107052 2.170985 2.664700 8.640803 9.327623 9.142024 8.291105 11.056746 10.209821 10.026694 10.784239 11.323931 11.923319 6.941063 6.326245 5.834796 6.599770 3.745575 6.149400 2.357681 6.238721 0.000000 4.992299 6.160685 2.114991 7.799164 4.692601 8.793509 8.364443 10.187496 9.808919 10.684284 6.394791 5.948707 4.934396 4.070775 2.727659 5.041128 2.741971 5.076712 4.072827 1.109641 2.163558 3.240911 8.590985 8.934012 8.499708 7.818179 10.942256 10.263213 9.866282 10.331879 10.876620 11.693717 6.429750 5.857721 6.100453 6.771319 3.819982 6.040718 2.231054 6.090764 1.808611 0.000000 7.404005 6.260201 2.723129 6.267846 4.165223 7.534485 6.588838 8.737889 7.911038 9.014259 5.096490 4.893708 5.063044 4.961498 4.045453 6.282533 4.807340 6.820323 6.159874 2.215386 1.098343 2.134319 7.553355 7.838773 6.898915 5.833557 9.652718 8.720368 7.847396 8.337650 9.329265 9.940702 5.489948 4.283529 4.729113 5.932102 3.215069 7.052255 4.618945 7.899414 3.127734 2.579954 0.000000 8.823495 8.032033 4.398695 7.660125 5.781004 8.994550 7.975335 9.972069 9.033946 10.247965 6.755106 6.287802 6.829396 6.761326 5.757392 8.091854 6.363598 8.558570 7.764631 3.521165 2.141502 1.095138 8.971169 9.531220 8.537091 7.113239 10.951180 9.701171 8.682876 9.447808 10.770280 11.023887 7.415530 5.989635 5.717508 7.255843 4.812979 8.888482 5.951876 9.641405 3.757574 4.158748 2.485033 0.000000 7.556666 7.753674 3.842003 8.384000 5.719251 9.558593 8.969598 10.649571 10.108356 11.158488 7.317211 6.532963 6.510862 6.133208 4.981907 7.324033 5.320112 7.585558 6.670069 2.784453 2.145793 1.097031 9.328380 10.084009 9.508107 8.252483 11.532945 10.363709 9.776539 10.662547 11.672402 11.980830 7.860114 6.744838 6.069914 7.360610 4.731867 8.212144 4.793563 8.625873 2.463700 3.550108 3.119654 1.866985 0.000000 0.4314550 0.0930067 0.0788928 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 13413 LenP2D= 41028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.10D-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= 251 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.83436531534 -1379.63696305807 0.197402257275 -1379.99063563274 -0.353672574673 -1380.19327400077 -0.202638368035 -1380.25960113974 -0.066327138964 -1380.27235332292 -0.012752183178 -1380.27375175356 -0.001398430642 -1380.27415870419 -0.000406950632 -1380.27420247182 -0.000043767635 -1380.27439522786 -0.000192756039 -1380.27439323746 0.000001990402 -1380.27439592633 -0.000002688867 -1380.27439586188 0.000000064449 -1380.27439594558 -0.000000083703 -1380.27439595082 -0.000000005237 -1380.27439595126 -0.000000000446 -1380.27439595123 0.000000000035 -1380.27439595133 -0.000000000097 -1380.27439595 18 1.375163837461e+03 -6.954073856473e+03 2.339960628110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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. -1.65409685e-01 -1.62317832e+00 8.36338326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 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 1 1 1 1 0.043688414 -0.010114494 -0.004157925 -0.022836382 0.047246587 -0.044335646 -0.006946402 -0.011285517 0.007095072 0.002886963 -0.010419689 -0.017116362 -0.009729530 0.006791053 -0.000079323 0.002967803 0.004632263 0.012934629 0.000493772 0.003669087 0.012325066 -0.000387396 0.006810725 -0.000023987 -0.001969441 -0.005905354 0.002392533 -0.005859291 0.001125666 0.000450591 -0.006364265 0.005522308 0.011064707 0.008615575 0.005043297 0.001010593 0.010755636 -0.041817162 0.045808345 0.002425750 0.004929603 -0.002533258 0.001507174 0.009519614 -0.002248653 -0.003453368 0.009235861 -0.003557644 -0.005074911 -0.003068923 0.001738885 0.001383236 0.007207383 -0.003830770 -0.020040239 0.006244512 0.001435622 -0.002321628 0.008844903 -0.004250216 0.002407361 0.009710733 -0.004805131 -0.008828981 -0.020615799 0.011827351 -0.002807309 -0.003272894 -0.001503556 0.000362171 -0.003952135 -0.004233239 0.000427181 0.000547422 -0.005736469 0.000051676 0.002131118 -0.001733866 -0.000010506 0.001167094 -0.001959162 0.001270882 -0.001477208 -0.000333052 0.001724824 0.000770703 -0.000879253 -0.000750967 -0.002146812 -0.001146524 0.001375048 -0.000739268 -0.002200934 -0.001148141 0.000221145 0.000511832 -0.000890212 0.001645563 -0.001907432 -0.002169626 0.001706837 0.002219769 -0.000005845 -0.002881506 -0.005430132 0.004477314 -0.008417229 0.001652907 0.005816361 -0.001217160 -0.002604297 -0.000717315 -0.003139933 0.001031202 0.001884398 -0.003546631 0.001058060 0.002633836 0.001134738 -0.000842960 0.002625887 -0.004516489 0.000869858 0.002487087 -0.002427097 0.000784249 -0.002285161 -0.001447213 -0.000299383 -0.010056103 -0.000770930 0.000911891 0.012384670 -0.002678771 0.000626012 0.047246587 0.010399246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1380.29520735598 -1380.29542494205 -0.000217586070 -1380.29542301495 0.000001927099 -1380.29553795566 -0.000114940711 -1380.29553774883 0.000000206831 -1380.29553816732 -0.000000418494 -1380.29553845761 -0.000000290285 -1380.29553851644 -0.000000058827 -1380.29553852311 -0.000000006668 -1380.29553852320 -0.000000000092 -1380.29553852324 -0.000000000038 -1380.29553852323 0.000000000007 -1380.29553852 12 1.374362058511e+03 -6.893190908347e+03 2.310043174858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710163 -18.822265 -18.719700 -14.011946 -13.979191 -9.994436 -9.994326 -9.985206 -9.979593 -9.937169 -9.931266 -9.930579 -9.926730 -9.921796 -9.919989 -9.919822 -9.911330 -9.910314 -9.904958 -9.884431 -9.884292 -9.881856 -9.189172 -7.014908 -7.001262 -7.000837 -0.994154 -0.932915 -0.836949 -0.825517 -0.818526 -0.773022 -0.746015 -0.714724 -0.697340 -0.693500 -0.670179 -0.658429 -0.648278 -0.591680 -0.566602 -0.560212 -0.552054 -0.539562 -0.529548 -0.516648 -0.505572 -0.482518 -0.475945 -0.460657 -0.449839 -0.438265 -0.427216 -0.423813 -0.408962 -0.406069 -0.396123 -0.393722 -0.391062 -0.380578 -0.376461 -0.367183 -0.362209 -0.351617 -0.351076 -0.346785 -0.343391 -0.339646 -0.330189 -0.328512 -0.323060 -0.315640 -0.304034 -0.294097 -0.291776 -0.278666 -0.275761 -0.273987 -0.265359 -0.263605 -0.262271 -0.234390 -0.216036 -0.206146 -0.196986 -0.155502 -0.074348 -0.064563 -0.047894 -0.023241 0.012286 0.038158 0.075940 0.082438 0.084341 0.091134 0.100766 0.103052 0.104329 0.108463 0.111156 0.116891 0.120935 0.129775 0.134576 0.137370 0.139510 0.145393 0.148157 0.151398 0.155210 0.158393 0.162807 0.168619 0.175606 0.177828 0.181107 0.192182 0.194206 0.206176 0.208250 0.210151 0.212052 0.215887 0.220715 0.221887 0.230537 0.232146 0.240506 0.244828 0.248159 0.252843 0.268586 0.268967 0.272374 0.273654 0.280016 0.285481 0.290907 0.301443 0.303790 0.309166 0.309695 0.316275 0.323385 0.330426 0.338535 0.342728 0.349542 0.353264 0.353597 0.360552 0.363957 0.366667 0.373097 0.374488 0.380045 0.384141 0.393727 0.398038 0.404791 0.409688 0.415627 0.424373 0.430781 0.437201 0.445438 0.448067 0.456399 0.466660 0.473402 0.484907 0.490787 0.499745 0.507905 0.511253 0.515844 0.522366 0.533671 0.547594 0.560519 0.569595 0.589144 0.605646 0.620349 0.629094 0.635505 0.649104 0.675893 0.681467 0.700638 0.722215 0.731786 0.765773 0.777825 0.790929 0.805933 0.807835 0.818395 0.835310 0.846713 0.856207 0.874181 0.886310 0.893673 0.905926 0.919656 0.935084 0.953837 0.963890 0.965814 0.970096 0.984800 1.003847 1.010759 1.016406 1.023717 1.029451 1.039142 1.064147 1.082994 1.108800 1.113744 1.119413 1.139440 1.144756 1.146181 1.152744 1.154651 1.160718 1.173355 1.196174 1.200241 1.223709 1.228255 1.266671 1.277840 1.300399 1.312314 1.350450 1.365844 1.395842 1.433280 1.457839 1.512586 1.597716 1.728943 1.776657 5.868026 5.901389 5.905893 8.814817 22.260728 22.373579 22.485553 22.488636 22.540339 22.556052 22.563897 22.592127 22.604563 22.610536 22.652800 22.655074 22.676772 22.678680 22.681470 22.683636 22.771390 31.525828 31.557280 41.532551 41.583663 217.717331 137.016878 29.116254 29.117846 22.044741 22.049299 15.956427 15.956623 15.958589 15.956141 15.956188 15.953229 15.953257 15.956873 15.954337 15.958022 15.954167 15.957950 15.958629 15.958255 15.958898 15.957445 15.957742 21.398117 20.479115 20.497493 20.497607 2.519272 2.427735 1.872618 1.949983 1.918921 2.187342 1.694760 1.417870 1.778443 1.836868 1.437279 1.645591 1.696191 1.633046 1.578741 1.722646 1.408586 1.447208 1.433664 1.511043 1.448460 1.194700 1.474843 1.212650 1.354800 1.208694 1.460815 1.228237 1.179400 1.394081 1.438912 1.250152 1.257313 1.163439 1.160920 1.156305 1.523844 1.730816 1.355649 1.531508 1.392472 1.412652 1.714421 1.268906 1.453607 1.526017 2.022794 1.178861 1.294763 1.780303 2.389136 1.151005 1.409912 1.174554 1.367081 1.536119 1.744739 2.022142 2.348725 1.669353 1.709583 1.490415 1.604966 2.661854 1.985546 2.013839 1.239613 1.274318 1.402662 1.172362 1.073580 1.156003 1.905999 1.302326 1.135085 1.278829 1.556888 1.227407 1.366960 1.397142 1.361005 1.301634 1.529770 1.534847 1.499405 1.360016 1.216362 1.142005 1.469471 1.449997 1.641390 1.615203 1.280388 1.267400 1.257059 1.171042 1.255910 1.408661 1.351887 1.296109 1.385565 1.268859 1.359425 1.461323 1.477003 1.481001 1.492524 1.318643 1.822706 1.409472 1.483676 1.356100 1.412837 1.845730 1.348467 1.500691 1.504109 1.487764 1.510018 1.456267 1.445588 1.856829 1.764681 1.890337 1.969625 1.681413 1.622905 1.913439 1.902574 1.675417 1.878951 1.617606 1.805261 2.160371 2.112403 1.851313 2.069499 1.917507 2.078370 1.988912 2.214390 2.395899 2.443663 1.959036 2.057887 2.191247 2.390946 2.246943 1.972556 2.256630 2.214594 2.620274 2.324182 2.185954 2.472209 2.273739 2.634466 2.777086 2.612616 2.299055 2.360230 2.259792 2.654468 2.950106 1.848996 2.725976 2.300354 2.794741 2.461496 2.345478 2.680996 2.629834 2.720828 2.772446 2.804745 2.660193 2.665886 2.847590 2.789542 2.766774 2.903501 2.808064 3.005808 2.962436 2.829924 2.827199 2.832163 2.944635 3.056582 3.034489 2.961606 3.032347 2.658726 2.728176 2.629870 2.745560 2.651614 2.721741 2.763684 2.701248 2.747420 2.792498 2.773091 3.223471 2.763823 2.790809 2.771661 2.926516 2.714392 2.942355 2.730802 3.069446 2.915034 2.942869 3.354826 2.810886 3.035009 2.928841 3.767871 3.722451 5.132783 5.371999 16.518966 16.523305 16.573631 34.863547 57.409563 57.399130 57.407015 57.407699 57.393272 57.412835 57.405004 57.412727 57.400583 57.395051 57.389594 57.394428 57.383488 57.393751 57.379378 57.394259 57.384069 80.073079 80.072644 105.842128 105.843723 561.936831 1.374362058511D+03 PT5992.400S Mon Nov 6 02:33:01 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 39 40 41 42 43 44 45 Cl O 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 H H 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-0.00195 0.01455 0.01525 -0.01158 0.00237 0.00510 0.00155 -0.00443 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97466 1.01024 1.08802 0.93040 1.78302 1.80269 1.80180 0.22889 0.22738 0.22780 0.67166 0.92192 0.90674 0.59040 0.96164 0.96140 1.13251 0.85922 0.96955 0.86126 1.25221 1.04239 1.08525 0.42707 0.27773 0.39083 1.13231 0.85940 0.93818 0.91521 1.17336 1.02010 1.24014 0.41422 0.23011 0.41666 1.15939 0.83089 0.82898 0.75944 0.89639 0.90090 1.21345 0.05989 0.02936 0.39928 1.15916 0.83110 0.82392 0.72411 0.97783 1.03456 1.09991 0.15057 0.21886 0.36199 1.17434 0.81420 0.73150 0.63087 0.90726 0.80961 0.91011 0.10010 0.08119 0.20090 1.17436 0.81421 0.73250 0.62446 0.84985 0.86819 0.90256 0.06673 0.14118 0.19473 1.17429 0.81424 0.72408 0.62210 0.85353 0.89523 0.91092 0.05058 0.15838 0.18971 1.17430 0.81423 0.72427 0.62125 0.86814 0.87614 0.91333 0.08993 0.11792 0.18691 1.17431 0.81428 0.72431 0.61282 0.89307 0.85589 0.90378 0.17567 0.06396 0.18050 1.17436 0.81417 0.73626 0.61467 0.79867 0.92220 0.90407 0.01592 0.16374 0.17813 1.17432 0.81420 0.73376 0.63226 0.75981 0.96517 0.91082 0.03936 0.21716 0.16338 1.17451 0.81399 0.78652 0.24023 0.88602 0.82958 0.77963 0.09751 0.09373 0.14499 1.17431 0.81385 0.74676 0.50963 0.89556 0.88299 0.83844 -0.01155 -0.08386 0.16048 1.17446 0.81381 0.77178 0.33572 0.89332 0.83377 0.79816 -0.02832 -0.06070 0.14218 1.17441 0.81398 0.75710 0.56685 0.91202 0.91748 0.77352 0.03518 0.17911 0.18308 1.17426 0.81408 0.74425 0.51338 0.89395 0.91759 0.84493 0.03976 0.14459 0.19391 1.17434 0.81409 0.74947 0.53622 0.91395 0.89033 0.82619 0.05815 0.08846 0.21647 1.17452 0.81389 0.74882 0.68353 0.75352 0.92882 0.84281 -0.04071 0.03861 0.18002 1.17441 0.81413 0.74911 0.65714 0.89957 0.73652 0.95500 0.12039 0.05815 0.17284 1.17446 0.81413 0.76200 0.44898 0.86476 0.80416 0.91348 0.10241 0.14793 0.04824 1.17449 0.81426 0.76200 0.57770 0.88597 0.81137 0.90029 0.24870 0.24077 0.11953 0.51833 0.26206 0.51021 0.31411 0.51052 0.32233 0.51802 0.27600 0.51380 0.29363 0.51221 0.28436 0.51214 0.28615 0.51395 0.29651 0.51300 0.29815 0.51571 0.27198 0.51149 0.26661 0.51683 0.29123 0.51355 0.25899 0.51093 0.24146 0.47939 0.15548 0.50526 0.20449 0.51263 0.21603 0.51088 0.22821 0.51251 0.26099 0.51092 0.26438 0.51294 0.24728 0.51171 0.25883 0.51172 0.26324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O 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 H H H H -0.056484 -0.297988 -0.339679 -0.077982 -0.382034 -0.360094 -0.368767 -0.393069 -0.386417 -0.398590 -0.322187 -0.410235 0.153282 0.073389 0.325831 -0.312734 -0.280692 -0.267685 -0.123817 -0.337263 -0.080560 -0.535087 0.219613 0.175688 0.167149 0.205977 0.192574 0.203436 0.201710 0.189542 0.188852 0.212310 0.221899 0.191939 0.227458 0.247610 0.365130 0.290250 0.271335 0.260905 0.226502 0.224701 0.239778 0.229463 0.225038 0.00000 -8.66320242e-02 -1.96811410e+00 6.97321259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2202 -5.0024 1.7724 5.3117 -139.7814 -130.9762 -137.3865 -4.4139 6.9680 -6.0541 -3.7334 5.0718 -1.3384 -4.4139 6.9680 -6.0541 -145.8815 -10.0547 83.8481 3.9906 2.8221 33.2705 -10.8153 -4.2813 41.7536 -22.5008 -14214.4947 -2511.1099 -1066.6261 568.4366 482.7020 668.9938 433.6956 341.3586 449.1433 -2587.0348 -2491.9060 -520.3977 88.3655 83.9071 209.4535 0 -1380.2955385 3.296E-9 3.556E-5 -2.7756589,3.7707595,-0.9951006,-3.2816158,5.1805724,-4.5010409 C01 [X(C17H23Cl1N2O2)] -0.086632 -1.9681141 0.6973213 @ 0.000045713 0.000000591 -0.000001847 0.000032484 -0.000091716 0.000047392 0.000060901 -0.000047800 0.000138393 0.000070391 -0.000022076 0.000045892 -0.000046746 -0.000068671 -0.000060920 -0.000008181 -0.000015694 -0.000008728 0.000014600 0.000012817 -0.000047549 -0.000013052 -0.000024528 -0.000009939 0.000024014 0.000012109 0.000009515 0.000012287 -0.000008702 0.000001734 -0.000081888 0.000046025 0.000017688 -0.000006482 -0.000020996 0.000006602 0.000040480 0.000150531 -0.000001479 -0.000058810 -0.000038932 -0.000013479 -0.000022973 0.000033142 -0.000071342 0.000024923 0.000015476 -0.000019701 0.000070600 -0.000037744 0.000020392 0.000014722 -0.000010136 0.000011455 -0.000108352 0.000027652 0.000018396 -0.000046174 0.000020309 -0.000120768 -0.000037919 0.000009578 0.000012023 0.000025577 0.000034916 -0.000033980 -0.000050488 0.000016824 -0.000029170 0.000002626 0.000012804 0.000003818 0.000014561 0.000000930 0.000003584 0.000003789 -0.000004253 0.000001661 0.000000273 0.000002712 0.000000420 0.000001029 -0.000000242 -0.000000840 -0.000008796 -0.000001631 0.000000107 0.000009167 -0.000006157 -0.000005673 -0.000001523 0.000000485 -0.000002948 -0.000003215 -0.000002807 -0.000005628 0.000030003 0.000005317 -0.000063059 -0.000038064 0.000002655 0.000017894 0.000019041 0.000012701 0.000028554 0.000038229 -0.000021506 0.000010698 -0.000015126 0.000014658 0.000010527 -0.000012068 0.000003678 0.000015633 0.000004735 0.000037241 0.000007851 -0.000001945 -0.000004776 0.000001903 -0.000010875 -0.000005086 0.000017968 0.000010653 -0.000014912 0.000019435 0.000011714 0.000007682 0.000001952 0.000007617 -0.000012333 0.000007587 -0.000017449 -0.000020135 0.000017977 299.6470999999998 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000198045 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-743.inp" -scrdir="/scratch/" chk=000198045-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198045 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000343 0.000074 0.105369 0.025754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.828158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.4901281140 274 632 274 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6470999999998 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817167 0.000000 5.242485 4.265614 0.000000 10.587429 4.534085 6.166062 0.000000 6.990019 2.324134 2.689997 3.808163 0.000000 10.985112 4.425987 7.030783 1.487981 4.453990 0.000000 11.520124 5.800392 6.997580 1.485458 4.947788 2.454250 0.000000 12.482991 5.845774 8.420307 2.497668 5.838105 1.541529 2.933789 0.000000 12.972836 6.978074 8.393121 2.495400 6.236114 2.930445 1.543315 2.533665 0.000000 13.358756 6.947729 9.107521 2.945938 6.699854 2.538303 2.541458 1.545783 1.545725 0.000000 9.151930 3.506174 4.766495 1.481004 2.510088 2.467866 2.476673 3.827035 3.833226 4.364610 0.000000 8.439143 2.824550 4.029059 2.502853 1.469037 3.186386 3.788890 4.462261 4.925169 5.347450 1.551537 0.000000 6.161728 1.277059 2.994067 4.610898 1.378400 4.902078 5.798641 6.357218 7.094558 7.334876 3.335464 2.481760 0.000000 4.650896 2.425958 2.428892 6.020548 2.477610 6.385352 7.102934 7.860068 8.473093 8.788758 4.649813 3.852941 1.516814 0.000000 4.100455 3.762982 1.409303 6.691860 3.015854 7.308918 7.639127 8.769087 9.056361 9.579615 5.258082 4.484035 2.636208 1.429988 0.000000 4.096878 2.776943 3.711706 6.992866 3.727254 7.116381 8.106984 8.583374 9.447984 9.589182 5.694705 4.962350 2.481591 1.416670 2.434994 0.000000 2.778743 4.899847 2.465907 8.086625 4.428887 8.674896 8.996240 10.150741 10.436982 10.959174 6.639668 5.897821 3.912727 2.476043 1.416751 2.813557 0.000000 2.797210 4.183974 4.250408 8.337147 4.948522 8.507917 9.397338 9.984749 10.777906 10.962797 6.992453 6.273050 3.813102 2.479550 2.841501 1.408865 2.463710 0.000000 1.823818 5.036308 3.732679 8.786807 5.194350 9.173810 9.763179 10.666044 11.194569 11.558234 7.365556 6.632140 4.338331 2.827180 2.429268 2.408225 1.405876 1.405675 0.000000 5.394443 5.751401 1.486607 7.266003 4.063560 8.277311 7.933515 9.616819 9.314402 10.186453 5.913011 5.274961 4.480422 3.792444 2.493986 4.928745 2.869677 5.156360 4.275289 0.000000 6.892143 6.380218 2.409496 6.897499 4.318489 8.096248 7.383822 9.310419 8.678954 9.722377 5.695553 5.205715 5.123426 4.826432 3.735058 6.112114 4.343640 6.526826 5.743528 1.504318 0.000000 7.754945 7.381133 3.508814 7.619010 5.232032 8.865767 8.088152 9.957075 9.249911 10.360301 6.563725 5.961254 6.138249 5.899053 4.807609 7.179934 5.327486 7.563828 6.724531 2.521667 1.355272 0.000000 10.423830 3.700310 6.689174 2.121866 4.014078 1.104356 3.404353 2.184390 3.933553 3.499933 2.642965 2.815902 4.308037 5.815958 6.841899 6.463906 8.191109 7.871722 8.609609 8.017981 7.980923 8.739223 0.000000 10.900865 4.438794 7.271690 2.155564 4.797171 1.122599 2.741506 2.184412 3.349871 2.821971 2.793528 3.753696 5.030139 6.434008 7.421411 7.031961 8.726757 8.390299 9.124513 8.543960 8.461119 9.355032 1.788337 0.000000 11.469308 5.870120 7.245262 2.163843 5.285879 2.754609 1.123357 3.361849 2.182499 2.827674 2.811895 4.306358 5.950265 7.183520 7.767859 8.080874 9.066820 9.335132 9.748702 8.203098 7.757400 8.593877 3.751112 2.563226 0.000000 11.375682 6.154048 6.626057 2.113059 4.905025 3.401529 1.106502 3.931932 2.185173 3.502423 2.654784 3.886705 5.920293 7.104457 7.435593 8.230838 8.766990 9.454882 9.661622 7.392524 6.682180 7.319686 4.220490 3.740278 1.796240 0.000000 12.871380 6.104183 9.119493 3.447799 6.475290 2.175502 3.929595 1.107062 3.502217 2.196157 4.633057 5.173302 6.802981 8.298890 9.329113 8.867253 10.677193 10.267100 11.068042 10.389176 10.192408 10.878267 2.517311 2.486204 4.169377 4.973948 0.000000 12.678648 6.099386 8.440010 2.768067 5.873995 2.168739 3.351758 1.107226 2.820676 2.182814 4.092654 4.430156 6.517962 8.028578 8.873909 8.825988 10.274866 10.229305 10.854973 9.591500 9.215090 9.728083 2.487889 3.094002 4.051765 4.165745 1.788118 0.000000 13.180187 7.235743 8.408092 2.761588 6.283937 3.344247 2.167878 2.816444 1.107399 2.181164 4.094812 4.912907 7.267499 8.653380 9.167545 9.703399 10.567457 11.036662 11.395231 9.270386 8.542148 8.964233 4.167218 4.037846 3.091136 2.479526 3.839580 2.651553 0.000000 13.681494 7.891140 9.077833 3.446613 7.086379 3.928165 2.178446 3.503195 1.107373 2.197204 4.643882 5.852459 7.960635 9.280734 9.791699 10.270888 11.143758 11.566939 11.934324 9.905268 9.184972 9.745850 4.975682 4.159214 2.481498 2.524046 4.358519 3.843120 1.789113 0.000000 13.386127 7.045010 9.373703 3.374614 7.010333 2.823569 2.826839 2.180205 2.180412 1.110084 4.619347 5.771662 7.508011 8.914599 9.752849 9.621897 11.090279 10.968783 11.614044 10.478817 10.091717 10.839303 3.831310 2.648179 2.654535 3.839433 2.497857 3.094328 3.093583 2.500940 0.000000 14.408966 7.928446 10.101901 3.942899 7.679290 3.504240 3.506152 2.195498 2.193902 1.106561 5.398981 6.282699 8.339464 9.812322 10.603762 10.610104 11.994043 11.994629 12.601074 11.158584 10.636443 11.196063 4.350421 3.838628 3.841187 4.350115 2.560772 2.508588 2.506828 2.558021 1.781826 0.000000 8.742650 3.043168 4.865377 2.168581 2.701711 2.636621 2.989591 4.137187 4.378231 4.683214 1.116687 2.180845 3.078364 4.330263 5.099166 5.189828 6.409113 6.480180 6.974631 6.098732 6.098933 7.118919 2.765512 2.516325 2.909521 3.329943 4.757469 4.629325 4.852465 5.117869 4.690259 5.771460 0.000000 9.146447 4.247815 4.490320 2.112035 2.787914 3.386110 2.529115 4.600873 3.992345 4.851333 1.107231 2.177275 3.792836 4.880569 5.204293 6.051647 6.544649 7.242419 7.421314 5.429943 5.018974 5.888545 3.710645 3.653107 2.848134 2.244581 5.502909 4.829665 4.221257 4.615879 5.095656 5.863079 1.789919 0.000000 8.982319 3.807940 4.243127 2.762316 2.110322 3.661217 3.926192 4.674805 4.892509 5.488443 2.179690 1.104100 3.328878 4.549413 4.946805 5.753008 6.344668 6.998399 7.215412 5.295697 4.985180 5.514878 3.373302 4.431123 4.668925 3.840527 5.493453 4.405271 4.642054 5.810776 6.085788 6.319190 3.090953 2.485554 0.000000 8.699198 2.468256 4.751068 2.732160 2.088544 2.880241 4.187304 4.094499 5.129007 5.239128 2.184524 1.102870 2.593551 4.073810 4.959764 4.952856 6.331753 6.325920 6.881807 6.088153 6.160741 6.885290 2.164431 3.492129 4.680195 4.529843 4.622088 4.037725 5.123859 6.147291 5.669423 6.121765 2.555483 3.089232 1.790977 0.000000 6.700597 3.223282 1.863157 4.397388 1.025985 5.258146 5.368291 6.599073 6.691198 7.340084 3.072859 2.180849 2.067609 2.598442 2.603333 3.994963 3.988934 5.022916 4.983859 3.114539 3.297136 4.223244 4.919416 5.624707 5.739783 5.115088 7.321139 6.580703 6.673660 7.464934 7.681331 8.309253 3.377552 2.987226 2.429148 2.988432 0.000000 4.982080 2.335256 4.565134 6.796629 3.953846 6.693909 7.964597 8.116979 9.226735 9.194875 5.630866 4.953321 2.582437 2.139208 3.410202 1.095119 3.908092 2.185911 3.415561 5.882785 6.964033 8.028747 5.978014 6.545222 7.898617 8.234724 8.277989 8.410134 9.529962 10.083622 9.182973 10.191730 5.030970 6.163813 5.840609 4.728729 4.465679 0.000000 2.878717 5.894259 2.742001 8.746875 5.131801 9.460002 9.572220 10.917747 11.019821 11.656655 7.296967 6.580697 4.824934 3.474498 2.197144 3.904695 1.091510 3.440107 2.162508 2.536168 4.026998 4.893326 9.030215 9.549211 9.671897 9.230744 11.509711 11.004195 11.106856 11.677703 11.816643 12.684773 7.152510 7.064476 6.903074 7.119288 4.516189 4.999426 0.000000 2.938815 4.809255 5.342952 9.130796 5.893521 9.167567 10.206945 10.622820 11.561215 11.640037 7.836154 7.147858 4.667359 3.469473 3.934048 2.186155 3.452116 1.092558 2.179922 6.221280 7.609383 8.637647 8.494612 8.980687 10.089727 10.337041 10.810762 10.907822 11.861708 12.358855 11.592348 12.662923 7.244329 8.157142 7.921039 7.091974 6.053321 2.542657 4.336295 0.000000 5.144046 6.222936 2.128718 8.042447 4.653543 8.999409 8.808680 10.312309 10.142464 10.977029 6.720718 5.888153 4.974248 4.154012 2.818407 5.156038 2.877141 5.217816 4.220580 1.107053 2.170986 2.664700 8.640804 9.327623 9.142024 8.291106 11.056747 10.209821 10.026695 10.784240 11.323931 11.923320 6.941064 6.326246 5.834797 6.599771 3.745575 6.149400 2.357681 6.238721 0.000000 4.992299 6.160685 2.114991 7.799164 4.692602 8.793509 8.364443 10.187497 9.808920 10.684285 6.394791 5.948708 4.934397 4.070775 2.727659 5.041129 2.741971 5.076712 4.072827 1.109640 2.163558 3.240911 8.590985 8.934012 8.499708 7.818179 10.942257 10.263213 9.866282 10.331880 10.876620 11.693718 6.429750 5.857721 6.100453 6.771319 3.819981 6.040718 2.231054 6.090764 1.808612 0.000000 7.404004 6.260201 2.723129 6.267846 4.165223 7.534484 6.588837 8.737889 7.911038 9.014259 5.096490 4.893708 5.063044 4.961497 4.045454 6.282533 4.807340 6.820322 6.159874 2.215386 1.098343 2.134319 7.553355 7.838772 6.898914 5.833557 9.652718 8.720368 7.847396 8.337650 9.329265 9.940702 5.489948 4.283529 4.729113 5.932102 3.215069 7.052254 4.618944 7.899414 3.127734 2.579953 0.000000 8.823495 8.032033 4.398695 7.660125 5.781004 8.994550 7.975335 9.972070 9.033946 10.247965 6.755105 6.287803 6.829396 6.761325 5.757392 8.091855 6.363598 8.558570 7.764631 3.521165 2.141502 1.095138 8.971170 9.531220 8.537092 7.113240 10.951181 9.701171 8.682877 9.447809 10.770280 11.023888 7.415531 5.989635 5.717509 7.255844 4.812979 8.888481 5.951876 9.641405 3.757574 4.158748 2.485034 0.000000 7.556666 7.753674 3.842003 8.384000 5.719251 9.558593 8.969597 10.649572 10.108356 11.158488 7.317210 6.532964 6.510862 6.133207 4.981907 7.324033 5.320112 7.585558 6.670069 2.784453 2.145793 1.097031 9.328381 10.084009 9.508107 8.252483 11.532945 10.363709 9.776539 10.662547 11.672402 11.980831 7.860115 6.744838 6.069915 7.360610 4.731867 8.212144 4.793562 8.625873 2.463700 3.550108 3.119655 1.866985 0.000000 C17H23ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6470999999998 AuxInfo=1/0/N:22,21,10,8,9,18,16,12,6,7,11,20,17,19,14,15,13,1,5,4,2,3/E:(4,5)(9,10)/CRV:1.3,2.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:45ClO1ONNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s2s5;s13;s3s14;s14;s15;s16;s1s17s18;s3;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s18;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4314551 0.0930067 0.0788928 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= 16653 NPrTT= 83151 LenC2= 13413 LenP2D= 41028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.10D-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= 251 251 251 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.87258441740 -1379.14588859566 0.726695821746 -1379.82847693041 -0.682588334756 -1380.26949667374 -0.441019743330 -1380.27084378610 -0.001347112352 -1380.29464307758 -0.023799291485 -1380.29531365461 -0.000670577026 -1380.29540786746 -0.000094212850 -1380.29544187362 -0.000034006166 -1380.29546119672 -0.000019323100 -1380.29546077278 0.000000423946 -1380.29546170901 -0.000000936232 -1380.29546181743 -0.000000108423 -1380.29546191438 -0.000000096953 -1380.29546191857 -0.000000004181 -1380.29546191899 -0.000000000427 -1380.29546191908 -0.000000000089 -1380.29546191910 -0.000000000017 -1380.29546192 18 1.374362675293e+03 -6.893192168669e+03 2.310043903343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133231. 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. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.32D+02 1.15D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.72D+02 3.20D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.87D-01 9.65D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.93D-04 1.54D-03. 79 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.68D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.30D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.28D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.727 -16.882 235.581 11.159 -5.309 134.068 448.609 -18.190 443.710 29.480 -17.615 227.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4213.800S Mon Nov 6 02:50:42 2017 -100.71015 -18.82226 -18.71970 -14.01194 -13.97918 -9.99444 -9.99432 -9.98520 -9.97959 -9.93714 -9.93126 -9.93057 -9.92670 -9.92179 -9.92000 -9.91982 -9.91133 -9.91029 -9.90495 -9.88443 -9.88428 -9.88185 -9.18916 -7.01490 -7.00125 -7.00082 -0.99415 -0.93291 -0.83695 -0.82551 -0.81852 -0.77302 -0.74600 -0.71472 -0.69733 -0.69349 -0.67018 -0.65843 -0.64827 -0.59168 -0.56660 -0.56021 -0.55205 -0.53956 -0.52955 -0.51665 -0.50557 -0.48252 -0.47594 -0.46065 -0.44983 -0.43826 -0.42721 -0.42380 -0.40896 -0.40606 -0.39612 -0.39372 -0.39106 -0.38058 -0.37646 -0.36718 -0.36220 -0.35162 -0.35108 -0.34678 -0.34339 -0.33964 -0.33018 -0.32851 -0.32306 -0.31564 -0.30403 -0.29410 -0.29178 -0.27866 -0.27576 -0.27399 -0.26536 -0.26358 -0.26227 -0.23439 -0.21603 -0.20614 -0.19698 -0.15550 -0.07435 -0.06456 -0.04788 -0.02324 0.01228 0.03816 0.07595 0.08245 0.08436 0.09114 0.10077 0.10306 0.10433 0.10847 0.11117 0.11689 0.12094 0.12977 0.13458 0.13737 0.13951 0.14540 0.14816 0.15140 0.15522 0.15840 0.16281 0.16864 0.17561 0.17785 0.18111 0.19218 0.19422 0.20617 0.20825 0.21015 0.21206 0.21589 0.22073 0.22192 0.23054 0.23217 0.24050 0.24482 0.24817 0.25283 0.26860 0.26900 0.27238 0.27368 0.28004 0.28549 0.29094 0.30145 0.30378 0.30920 0.30969 0.31629 0.32340 0.33044 0.33857 0.34274 0.34955 0.35326 0.35360 0.36055 0.36398 0.36667 0.37311 0.37450 0.38005 0.38418 0.39377 0.39804 0.40481 0.40970 0.41565 0.42436 0.43078 0.43718 0.44544 0.44807 0.45641 0.46666 0.47339 0.48488 0.49078 0.49976 0.50791 0.51126 0.51585 0.52237 0.53367 0.54762 0.56053 0.56962 0.58914 0.60564 0.62031 0.62907 0.63551 0.64909 0.67588 0.68148 0.70066 0.72221 0.73180 0.76577 0.77780 0.79091 0.80596 0.80783 0.81841 0.83531 0.84673 0.85622 0.87420 0.88631 0.89366 0.90593 0.91967 0.93509 0.95384 0.96391 0.96583 0.97010 0.98483 1.00386 1.01078 1.01642 1.02371 1.02945 1.03917 1.06422 1.08298 1.10880 1.11374 1.11943 1.13944 1.14475 1.14619 1.15274 1.15464 1.16072 1.17335 1.19620 1.20023 1.22371 1.22828 1.26668 1.27784 1.30039 1.31233 1.35045 1.36585 1.39583 1.43325 1.45784 1.51257 1.59774 1.72896 1.77666 5.86805 5.90138 5.90590 8.81484 22.26073 22.37360 22.48556 22.48864 22.54035 22.55605 22.56390 22.59214 22.60457 22.61054 22.65280 22.65510 22.67678 22.67869 22.68147 22.68364 22.77140 31.52583 31.55729 41.53256 41.58366 217.71735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O 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 H H H H -0.056457 -0.297965 -0.339688 -0.077973 -0.382061 -0.360037 -0.368518 -0.393018 -0.386432 -0.398687 -0.322228 -0.410193 0.153330 0.073257 0.325841 -0.312694 -0.280668 -0.267649 -0.123852 -0.337320 -0.080346 -0.535176 0.219567 0.175697 0.166995 0.205922 0.192571 0.203415 0.201686 0.189526 0.188876 0.212337 0.221874 0.191959 0.227468 0.247588 0.365139 0.290267 0.271311 0.260903 0.226507 0.224715 0.239723 0.229467 0.225022 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 O O N N C C C C C C C C C C C C C C C C C -0.056457 -0.297965 -0.339688 -0.077973 -0.016921 0.035227 0.004399 0.002968 0.004781 0.002525 0.091605 0.064863 0.153330 0.073257 0.325841 -0.022426 -0.009357 -0.006746 -0.123852 0.113902 0.159377 -0.080687 0.00000 1.04532148e-01 2.05674164e+00 3.54099399e-01 2.99726659e+02 -1.68816901e+01 2.35580761e+02 1.11593375e+01 -5.30870553e+00 1.34068363e+02 -11.9282 -0.0017 -0.0012 0.0011 2.4404 4.6536 8.6713 14.1907 20.9567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3918 14.0659 20.9390 39.6062 48.2466 55.1443 75.4346 87.2468 94.2391 115.1067 123.1841 145.9933 188.7035 204.4816 225.8392 241.7269 249.9042 284.7701 294.7960 309.6083 321.2016 331.0302 368.6423 378.3071 397.4065 433.1035 446.2403 449.6797 454.0609 496.2711 538.5364 570.7735 584.3876 597.7400 644.7936 663.2691 684.2445 704.9483 749.0351 751.6077 762.4020 800.9594 826.0889 834.8731 837.9936 849.5301 854.2368 858.3958 905.2426 921.1793 954.9778 958.2437 972.0692 985.7409 989.3600 990.9677 1004.4032 1010.5773 1036.8366 1048.7428 1062.2479 1086.7351 1099.3940 1102.7272 1115.6150 1129.1524 1148.4727 1148.8519 1153.3244 1157.5157 1198.2838 1200.8838 1224.3190 1251.8310 1254.5090 1263.6312 1268.1980 1269.0947 1286.0617 1291.0672 1303.4074 1322.4508 1330.4196 1339.1017 1343.9127 1345.4194 1353.8911 1375.6883 1377.3712 1389.0437 1391.3646 1432.0421 1446.6972 1450.1158 1458.3839 1460.5086 1461.4512 1464.8158 1472.4068 1475.4930 1480.8277 1522.1162 1563.7559 1581.8337 1611.7745 1665.5488 2819.4848 2834.5639 2893.9890 2962.4577 2966.5126 2982.6844 2985.8306 3014.6131 3020.7993 3023.0424 3032.4507 3036.9308 3043.6312 3044.9695 3054.1257 3092.0314 3095.3443 3121.4157 3152.4982 3182.2169 3187.0058 3206.9508 3459.3658 2.9690 5.1485 6.2025 4.4667 3.3562 4.2211 4.3931 3.4015 6.4967 3.0177 3.3657 3.2434 4.4742 5.1820 2.4932 2.3307 3.0038 4.0197 4.8461 4.1448 2.7611 5.4421 2.7310 3.2199 2.5255 2.8068 3.7589 2.9311 3.2747 2.9163 3.0689 4.9986 2.6447 5.0009 2.3088 4.1114 3.3168 1.1748 1.8831 3.4824 3.2950 1.5137 2.2713 1.6072 1.4276 1.6648 2.2752 4.6548 2.3050 1.7034 1.3108 3.2704 1.3935 1.6923 1.3437 2.5311 4.5233 1.2534 2.7287 2.1218 2.1605 2.1701 1.9027 2.0105 2.3205 1.8100 1.4289 1.5962 1.9241 2.3686 3.6690 1.5492 1.2285 1.7416 1.3863 1.2216 1.3449 1.6624 1.2352 1.3581 1.1886 1.3102 1.3166 1.4344 1.3678 1.4736 1.4041 1.3853 5.0636 2.2371 1.8310 1.1970 1.1196 1.0916 1.0879 1.7747 1.1925 1.0855 1.0923 1.2318 1.0954 1.8411 8.0007 7.1110 6.2771 4.7337 1.0713 1.0706 1.0684 1.0573 1.0620 1.0615 1.0612 1.0900 1.0880 1.0600 1.0957 1.1051 1.0940 1.0974 1.1033 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