Gaussian 09 GINC-KIMIK2068 CBGUSER 000060478 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.6470999999998 0 1 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-463.inp" -scrdir="/scratch/" chk=000060478.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000060478 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 22 22 22 19 7 9 7 8 9 6 9 23 7 10 12 13 11 24 14 15 19 25 20 26 17 27 18 28 17 18 22 29 30 21 21 31 32 33 34 35 1.721 1.2188 1.2241 1.3981 1.4318 1.414 1.3584 1.4038 1.0132 1.4865 1.3317 1.3973 1.3971 1.4545 1.088 1.3948 1.3949 1.3949 1.0864 1.3948 1.0856 1.3949 1.0874 1.3948 1.0874 1.3948 1.395 1.4914 1.0867 1.0868 1.3948 1.395 1.0861 1.087 1.0945 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 9 5 5 7 2 2 4 4 4 12 3 3 4 6 6 11 10 10 14 8 8 19 8 8 20 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 1 1 12 13 13 21 19 19 20 16 16 16 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 9 9 9 23 23 7 10 10 4 6 6 12 13 13 4 5 5 11 24 24 14 15 15 19 25 25 20 26 26 17 27 27 18 28 28 18 22 22 16 29 29 16 30 30 12 21 21 21 31 31 20 32 32 33 34 35 34 35 35 124.7291 110.4144 124.8564 110.7382 124.4422 124.8136 107.6823 126.41 125.9075 131.6957 123.4967 104.7679 120.2196 120.1166 119.6637 129.9029 123.6743 106.3947 126.3426 119.4703 114.187 119.9917 120.007 120.0014 120.1689 121.0107 118.7968 120.1775 121.9051 117.8907 119.9956 120.8763 119.1282 120.0001 120.8717 119.1282 119.9977 119.9913 120.011 120.005 119.3101 120.6848 120.0004 119.3159 120.6836 120.0212 119.9845 119.9943 119.9892 120.0314 119.978 120.0063 120.8109 119.1827 110.0684 111.1382 111.1561 108.707 108.6874 106.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 9 9 23 23 6 6 23 23 5 5 10 10 5 5 7 7 4 4 13 13 4 4 12 12 6 6 24 24 10 10 15 15 10 10 14 14 8 8 25 25 8 8 26 26 11 11 27 27 11 11 28 28 18 18 22 22 17 17 22 22 17 17 17 18 18 18 1 1 12 12 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 21 2 6 2 6 12 13 12 13 3 5 3 5 7 10 7 10 3 4 3 4 2 4 2 4 11 24 11 24 19 25 19 25 20 26 20 26 14 15 14 15 17 27 17 27 18 28 18 28 1 21 1 21 21 31 21 31 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 33 34 35 33 34 35 20 32 20 32 19 32 19 32 -2.3616 179.9321 177.5628 -0.1435 -30.0591 149.9994 150.0272 -29.9143 177.9389 -0.1548 -2.1369 179.7694 -0.5174 179.6221 -179.6614 0.4781 -177.8163 0.4265 1.3238 179.5666 -177.545 0.4013 2.3164 -179.7373 -0.0819 -179.9829 -179.9178 0.1812 -179.9388 -1.7259 0.003 178.2159 179.9456 -1.9716 0.0037 178.0866 -91.0882 88.9158 88.8173 -91.1787 -179.9945 0.0213 0.0015 -179.9827 -179.997 -0.01 0.007 179.994 179.9928 -0.0055 1.7406 -178.2577 -0.008 179.5668 -178.1666 1.4082 -0.0097 -179.8832 179.9748 0.1013 -0.0074 179.8684 -179.9946 -0.1188 0.0094 179.8811 -179.952 -0.0804 -0.0009 -179.8749 179.9606 0.0865 89.7347 -30.7521 -149.7913 -90.2267 149.2864 30.2472 -179.997 0.0983 0.0013 -179.9034 0.0054 179.9117 -179.5696 0.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 10605 LenP2D= 33695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00704 0.00969 0.01383 0.01507 0.01629 0.01638 0.01769 0.01852 0.01991 0.02017 0.02122 0.02134 0.02144 0.02149 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02167 0.02185 0.02209 0.02299 0.02355 0.02993 0.03368 0.05483 0.07143 0.07301 0.13908 0.15207 0.15848 0.15964 0.15998 0.16000 0.16002 0.16003 0.16015 0.16024 0.16041 0.16097 0.16287 0.19176 0.20442 0.21838 0.22199 0.22997 0.23302 0.23869 0.24017 0.24271 0.24534 0.24866 0.25004 0.25013 0.25326 0.26267 0.27764 0.30853 0.33068 0.33752 0.34200 0.34268 0.34285 0.35026 0.35063 0.35120 0.35149 0.35191 0.35241 0.35255 0.35364 0.35449 0.35698 0.40091 0.41317 0.41961 0.42152 0.42352 0.43135 0.43500 0.43883 0.45527 0.45752 0.46002 0.46226 0.46450 0.46538 0.46784 0.47670 0.49631 0.51780 0.60900 0.63402 0.92332 0.94824 RFO step: Lambda=-1.82568117D-07. 1 2 3 0.00141739 0.00000106 0.00000000 0.00000078 0.00000028 0.00000028 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 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 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 3.44969 2.37675 2.36840 2.71556 2.72180 2.72450 2.65747 2.64883 1.92231 2.82142 2.59236 2.68525 2.68342 2.76197 2.07527 2.69709 2.69940 2.65356 2.06024 2.66431 2.06070 2.65782 2.07243 2.65987 2.07035 2.68424 2.68458 2.86589 2.07197 2.07233 2.65841 2.67019 2.06899 2.06597 2.09325 2.08624 2.08616 2.19433 1.91812 2.17073 1.96714 2.20875 2.10015 1.84538 2.29247 2.14513 2.21756 2.21774 1.84786 2.08274 2.10472 2.09573 2.24249 2.19462 1.84607 2.26635 1.97537 2.04119 2.06513 2.16996 2.04789 2.06607 2.10952 2.10734 2.08628 2.09668 2.09995 2.11829 2.07592 2.08895 2.11136 2.10478 2.06438 2.05477 2.11482 2.11359 2.11400 2.08602 2.08315 2.11948 2.08323 2.08039 2.06294 2.07360 2.14665 2.11902 2.08094 2.08322 2.05260 2.11074 2.11984 1.93510 1.94746 1.94805 1.87069 1.87136 1.88761 0.00664 -3.12975 -3.13633 0.01046 0.34207 -2.79932 -2.79795 0.34384 3.12341 -0.01816 -0.01953 3.12208 -0.01321 3.10678 -3.02579 0.09419 -3.12202 0.01955 -0.10045 3.04113 -3.13509 0.00130 0.02582 -3.12097 0.04955 -3.06571 -3.11682 0.05111 3.13983 -0.02579 -0.00196 3.11561 -3.13510 -0.01863 0.00669 3.12316 -2.84511 0.31962 0.26932 -2.84913 3.13146 -0.00184 -0.03164 3.11824 -3.13987 0.08139 0.02465 -3.03727 3.14114 -0.00269 0.02355 -3.12028 -0.00702 3.13700 -3.12344 0.02057 0.01077 -3.13589 -3.13917 -0.00265 0.00328 -3.12421 3.06700 -0.06049 0.01758 -3.11895 -3.11865 0.02800 -0.02454 3.10297 3.11169 -0.04398 1.55373 -0.53012 -2.64437 -1.58232 2.61702 0.50276 -3.14140 -0.00141 0.00244 -3.14076 0.00250 -3.13748 -3.14152 0.00169 0.00009 0.00001 -0.00004 -0.00006 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00010 0.00002 -0.00012 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00010 0.00002 -0.00008 0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 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0.00207 -0.00057 -0.00046 -0.00104 -0.00093 -0.00132 -0.00131 -0.00072 -0.00071 -0.00010 0.00010 0.00013 0.00033 0.00002 0.00025 -0.00022 0.00001 0.00077 0.00062 0.00075 0.00061 0.00025 -0.00003 0.00039 0.00011 -0.00022 -0.00120 -0.00036 -0.00134 0.00012 0.00005 -0.00008 -0.00015 0.00013 0.00019 -0.00010 -0.00004 -0.00009 0.00008 0.00020 0.00037 0.00002 -0.00002 0.00100 0.00095 -0.00026 -0.00043 -0.00011 -0.00028 0.00029 0.00034 0.00014 0.00019 -0.00131 -0.00128 -0.00126 -0.00115 -0.00112 -0.00110 -0.00022 -0.00012 -0.00014 -0.00005 0.00005 -0.00004 -0.00001 -0.00010 3.44981 2.37682 2.36839 2.71530 2.72160 2.72458 2.65769 2.64884 1.92230 2.82174 2.59229 2.68519 2.68330 2.76209 2.07537 2.69732 2.69930 2.65365 2.06028 2.66434 2.06079 2.65776 2.07246 2.65998 2.07040 2.68439 2.68455 2.86597 2.07200 2.07235 2.65850 2.67025 2.06902 2.06600 2.09329 2.08628 2.08618 2.19455 1.91841 2.17023 1.96722 2.20896 2.10020 1.84530 2.29252 2.14517 2.21736 2.21806 1.84775 2.08283 2.10440 2.09595 2.24203 2.19525 1.84590 2.26670 1.97512 2.04109 2.06503 2.17015 2.04779 2.06599 2.10960 2.10734 2.08619 2.09660 2.10012 2.11832 2.07578 2.08906 2.11146 2.10497 2.06416 2.05473 2.11479 2.11366 2.11403 2.08602 2.08312 2.11948 2.08324 2.08038 2.06295 2.07370 2.14653 2.11897 2.08100 2.08321 2.05271 2.11070 2.11977 1.93518 1.94741 1.94800 1.87066 1.87138 1.88765 0.00636 -3.13014 -3.13624 0.01044 0.34465 -2.79697 -2.79579 0.34576 3.12346 -0.01766 -0.01912 3.12294 -0.01239 3.10811 -3.02808 0.09242 -3.12242 0.01872 -0.09795 3.04320 -3.13567 0.00084 0.02478 -3.12190 0.04823 -3.06702 -3.11754 0.05039 3.13973 -0.02569 -0.00182 3.11594 -3.13509 -0.01839 0.00647 3.12317 -2.84435 0.32024 0.27007 -2.84852 3.13172 -0.00187 -0.03124 3.11835 -3.14009 0.08019 0.02429 -3.03861 3.14126 -0.00263 0.02347 -3.12043 -0.00689 3.13719 -3.12354 0.02053 0.01069 -3.13581 -3.13897 -0.00228 0.00330 -3.12424 3.06800 -0.05954 0.01732 -3.11938 -3.11876 0.02773 -0.02425 3.10331 3.11183 -0.04380 1.55242 -0.53140 -2.64563 -1.58347 2.61589 0.50166 3.14157 -0.00153 0.00230 -3.14081 0.00255 -3.13752 -3.14153 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.006673 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.018619e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 22 22 22 19 7 9 7 8 9 6 9 23 7 10 12 13 11 24 14 15 19 25 20 26 17 27 18 28 17 18 22 29 30 21 21 31 32 33 34 35 1.8255 1.2577 1.2533 1.437 1.4403 1.4417 1.4063 1.4017 1.0172 1.493 1.3718 1.421 1.42 1.4616 1.0982 1.4272 1.4285 1.4042 1.0902 1.4099 1.0905 1.4065 1.0967 1.4075 1.0956 1.4204 1.4206 1.5166 1.0964 1.0966 1.4068 1.413 1.0949 1.0933 1.1077 1.104 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 9 5 5 7 2 2 4 4 4 12 3 3 4 6 6 11 10 10 14 8 8 19 8 8 20 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 1 1 12 13 13 21 19 19 20 16 16 16 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 9 9 9 23 23 7 10 10 4 6 6 12 13 13 4 5 5 11 24 24 14 15 15 19 25 25 20 26 26 17 27 27 18 28 28 18 22 22 16 29 29 16 30 30 12 21 21 21 31 31 20 32 32 33 34 35 34 35 35 125.726 109.9003 124.3737 112.7088 126.5519 120.3297 105.7323 131.3491 122.9071 127.0571 127.0674 105.8748 119.3321 120.5913 120.0766 128.4854 125.7427 105.7719 129.8523 113.1805 116.9514 118.323 124.3293 117.3352 118.377 120.8668 120.7417 119.5349 120.1308 120.3185 121.3691 118.9414 119.6879 120.972 120.5951 118.2805 117.7296 121.1701 121.0996 121.1234 119.5203 119.3556 121.4375 119.3602 119.1974 118.1975 118.8085 122.9938 121.4111 119.2291 119.3597 117.6053 120.9366 121.458 110.873 111.5812 111.6152 107.1829 107.2211 108.152 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 9 9 23 23 6 6 23 23 5 5 10 10 5 5 7 7 4 4 13 13 4 4 12 12 6 6 24 24 10 10 15 15 10 10 14 14 8 8 25 25 8 8 26 26 11 11 27 27 11 11 28 28 18 18 22 22 17 17 22 22 17 17 17 18 18 18 1 1 12 12 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 2 6 2 6 12 13 12 13 3 5 3 5 7 10 7 10 3 4 3 4 2 4 2 4 11 24 11 24 19 25 19 25 20 26 20 26 14 15 14 15 17 27 17 27 18 28 18 28 1 21 1 21 21 31 21 31 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 33 34 35 33 34 35 20 32 20 32 19 32 19 0.3804 -179.3218 -179.6984 0.5995 19.5994 -160.3893 -160.3109 19.7004 178.9582 -1.0405 -1.1193 178.882 -0.7566 178.0052 -173.3652 5.3967 -178.8785 1.1203 -5.7551 174.2437 -179.6277 0.0744 1.4794 -178.8185 2.839 -175.6522 -178.5805 2.9283 179.8992 -1.4776 -0.1121 178.5111 -179.6283 -1.0675 0.3831 178.9438 -163.013 18.3128 15.431 -163.2432 179.4197 -0.1054 -1.8128 178.6621 -179.9014 4.6634 1.4124 -174.0228 179.974 -0.1539 1.349 -178.7789 -0.402 179.7368 -178.9599 1.1788 0.6171 -179.6734 -179.8613 -0.1518 0.1877 -179.0043 175.7261 -3.4659 1.0071 -178.7029 -178.6857 1.6044 -1.4063 177.787 178.2867 -2.5201 89.0222 -30.3736 -151.5113 -90.6602 149.944 28.8063 180.0112 -0.0809 0.1399 -179.9522 0.1431 -179.7643 -179.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.6470999999998 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096329 0.000000 6.884006 4.674980 0.000000 5.153522 2.388963 2.391354 0.000000 7.335047 3.457004 2.318347 2.256285 0.000000 6.932312 2.386461 3.436566 2.285610 1.358431 0.000000 5.490965 1.218824 3.503922 1.398093 2.298230 1.486541 0.000000 4.003855 3.036547 3.027034 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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 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 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 0.74381 1.22405 0.97440 1.00977 1.08878 0.92303 1.79792 1.78953 1.80149 0.22721 0.22784 0.22756 0.86768 0.76150 0.90601 0.82921 0.65926 0.94063 1.13246 0.85920 0.97560 0.83884 1.31360 1.06762 1.01954 0.40619 0.21198 0.34049 1.13247 0.85921 0.97438 0.83662 1.29868 1.05719 1.04723 0.40160 0.22272 0.35918 1.15913 0.83099 0.82202 0.72823 0.98388 0.99452 1.14184 0.16194 0.09109 0.42244 1.15902 0.83115 0.82204 0.72609 0.98681 1.00797 1.17389 0.17319 0.11460 0.43638 1.17427 0.81392 0.76844 0.26536 0.95735 0.84014 0.84112 -0.01232 -0.13879 0.19620 1.17439 0.81394 0.78854 0.22572 0.90991 0.86465 0.77452 0.13926 0.10441 0.15231 1.17431 0.81410 0.76525 0.25817 0.79622 0.96254 0.84498 -0.11829 -0.19623 0.16257 1.17437 0.81424 0.78797 0.12202 0.85227 0.87644 0.80548 0.18653 0.09898 0.14566 1.17423 0.81397 0.74302 0.52883 0.91910 0.95234 0.78927 0.03477 0.21616 0.23515 1.17427 0.81389 0.75307 0.39633 0.90616 0.81348 0.92312 -0.10950 0.17170 -0.15402 1.17428 0.81400 0.74940 0.52914 0.91581 0.94245 0.79580 -0.02045 0.19549 0.21692 1.17431 0.81406 0.75276 0.53859 0.93611 0.93133 0.78003 0.05532 0.15857 0.22585 1.17436 0.81398 0.75256 0.53182 0.91468 0.79320 0.92261 0.09756 0.23055 0.14866 1.17436 0.81397 0.75250 0.53185 0.91369 0.78837 0.92847 0.09131 0.20668 0.18047 1.17437 0.81401 0.76055 0.35513 0.90077 0.78242 0.91742 -0.10276 0.14938 -0.20208 1.17435 0.81401 0.75226 0.53360 0.91262 0.79318 0.92859 0.11711 0.20443 0.16450 1.17435 0.81401 0.75226 0.53337 0.91340 0.79555 0.92536 0.12431 0.23276 0.13013 1.17434 0.81395 0.74988 0.62892 0.92329 0.84556 0.83759 -0.00478 -0.03403 0.23356 1.17437 0.81410 0.75653 0.51664 0.92796 0.92847 0.77009 -0.00577 0.10247 0.22749 1.17435 0.81406 0.75362 0.51607 0.95311 0.89716 0.78388 0.16739 -0.03397 0.20560 1.17415 0.81429 0.72563 0.71623 0.88600 0.93038 0.94008 0.15062 0.22520 0.24566 0.48321 0.16359 0.51100 0.20544 0.51020 0.19297 0.51373 0.20533 0.51879 0.22834 0.51880 0.22784 0.52006 0.23681 0.52004 0.23690 0.51825 0.24032 0.51574 0.22696 0.51164 0.24945 0.51362 0.25913 0.51364 0.25924 -4.0015 -1.7192 0.1852 4.3591 -111.3213 -143.8048 -131.0468 -4.6768 3.8025 -7.7065 17.4030 -15.0805 -2.3225 -4.6768 3.8025 -7.7065 -175.2705 -35.9016 12.3142 -36.2205 -93.0350 12.3675 -63.7933 -11.0972 10.2554 -5.9432 -12551.2199 -1421.7497 -445.4531 -469.0945 202.4676 -297.2829 -4.5668 54.1567 25.4600 -2533.8911 -2327.2233 -313.9191 -63.5176 45.8841 -92.2591 0 0 0 0 0 0 0 0 0 0 0 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:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995675 0.000000 7.072525 4.755534 0.000000 5.245588 2.413532 2.428652 0.000000 7.451007 3.533535 2.363880 2.267590 0.000000 7.023888 2.464700 3.538520 2.338352 1.406275 0.000000 5.553420 1.257723 3.575962 1.437010 2.312001 1.493033 0.000000 4.102492 3.040459 3.042049 1.440313 3.658891 3.742265 2.560583 0.000000 6.565132 3.574824 1.253303 1.441741 1.401699 2.337584 2.356698 2.549101 0.000000 7.907685 3.000196 4.836088 3.652977 2.531492 1.371816 2.517235 5.002714 3.679340 0.000000 9.352276 4.458856 5.588938 4.900253 3.238585 2.566658 3.920943 6.308589 4.594816 1.461572 0.000000 2.779689 2.897810 4.413961 2.469587 4.701648 4.426990 3.004368 1.420976 3.798869 5.497304 6.906570 0.000000 4.625484 4.411909 2.912738 2.484473 4.346654 4.783096 3.814971 1.420003 3.005596 6.113478 7.313532 2.461308 0.000000 10.219373 5.243832 6.958517 6.103653 4.608203 3.784902 4.970697 7.465522 5.934590 2.480442 1.427241 7.932757 8.529804 0.000000 10.106008 5.432468 5.383437 5.310032 3.244107 3.168686 4.647022 6.745618 4.631762 2.555683 1.428462 7.530014 7.578272 2.439240 0.000000 12.224066 7.333988 7.777810 7.628403 5.635216 5.356233 6.779348 9.064111 7.033852 4.343781 2.883637 9.755600 9.940277 2.461911 2.466815 0.000000 11.605122 6.637002 7.916728 7.343312 5.621829 5.011093 6.295478 8.740229 7.003199 3.784952 2.470826 9.278508 9.738922 1.406455 2.816406 1.420439 0.000000 11.505228 6.785837 6.580988 6.700553 4.574606 4.564254 6.043557 8.136352 5.943743 3.832686 2.468013 8.937548 8.921247 2.809020 1.407543 1.420620 2.431804 0.000000 1.825495 4.210561 5.341898 3.743223 6.000025 5.817268 4.398680 2.426440 4.957396 6.896902 8.308594 1.404204 2.800006 9.323489 8.914253 11.155925 10.675469 10.321188 0.000000 4.096696 5.357262 4.226678 3.767606 5.743405 6.098805 4.989085 2.445003 4.404830 7.398357 8.653163 2.827160 1.409891 9.836281 8.963750 11.323668 11.079495 10.316402 2.412002 0.000000 2.790419 5.302232 5.308408 4.286755 6.473950 6.561349 5.252675 2.846476 5.242023 7.762765 9.118726 2.470258 2.461894 10.216829 9.586296 11.903555 11.529597 10.977227 1.406768 1.413004 0.000000 13.738185 8.848597 9.078532 9.098085 7.038426 6.852215 8.288001 10.537287 8.424255 5.859829 4.399908 11.260299 11.365625 3.854352 3.857279 1.516563 2.558816 2.558085 12.658978 12.759660 13.381611 0.000000 8.442664 4.495727 2.652848 3.231646 1.017242 2.171701 3.302651 4.571452 2.107034 2.927390 3.168574 5.683319 5.090945 4.540639 2.770482 5.127249 5.341792 3.954175 6.951056 6.496512 7.335947 6.435259 0.000000 7.569943 2.610571 5.594121 3.992887 3.424772 2.067343 2.627209 5.182722 4.370137 1.098188 2.190243 5.410229 6.419121 2.667683 3.493692 4.909951 4.068549 4.648576 6.776342 7.600877 7.780951 6.399768 3.961581 0.000000 2.903020 2.203471 4.951996 2.705001 4.724749 4.146118 2.690274 2.190293 4.111794 5.014804 6.453492 1.090232 3.454192 7.368442 7.216029 9.323948 8.740784 8.612311 2.173821 3.917179 3.452596 10.837899 5.738325 4.756336 0.000000 5.715842 4.943884 2.214072 2.716714 4.061238 4.784762 4.119627 2.181776 2.688571 6.140938 7.193246 3.449705 1.090477 8.460679 7.288870 9.650952 9.578616 8.566280 3.890367 2.174664 3.447181 11.018261 4.631877 6.610054 4.358500 0.000000 9.895587 4.960051 7.403911 6.216957 5.070933 4.015746 4.944628 7.486489 6.289605 2.671446 2.180505 7.790951 8.632548 1.096683 3.434927 3.450527 2.169951 3.905648 9.147866 9.870361 10.125710 4.727699 5.188383 2.401727 7.134311 8.678706 0.000000 9.711454 5.340313 4.541571 4.788028 2.630329 2.956752 4.385746 6.190810 3.926928 2.824028 2.198605 7.075644 6.917681 3.442747 1.095580 3.442134 3.909214 2.154695 8.422538 8.302283 8.998359 4.712169 2.031732 3.873444 6.877413 6.566002 4.356276 0.000000 12.306852 7.341760 8.948096 8.256416 6.639298 5.934888 7.132565 9.624258 8.002889 4.648062 3.457592 10.084913 10.660244 2.167943 3.912785 2.178720 1.096440 3.428735 11.469662 11.978037 12.372524 2.764301 6.398970 4.740106 9.488545 10.537619 2.489867 5.005244 0.000000 12.139719 7.582477 6.752368 7.219302 5.007576 5.255589 6.735349 8.631843 6.295619 4.719082 3.455238 9.522127 9.301187 3.905359 2.167343 2.177314 3.427649 1.096628 10.878345 10.697968 11.444805 2.760540 4.240614 5.612445 9.277947 8.853052 5.001905 2.464993 4.338417 0.000000 4.960870 6.390803 4.636021 4.647680 6.438171 6.947390 5.941797 3.434187 5.058216 8.275335 9.467839 3.922016 2.166575 10.681170 9.681622 12.051495 11.881822 10.996543 3.407709 1.094864 2.170786 13.451954 7.090847 8.548147 5.012034 2.495112 10.765267 8.970009 12.801210 11.307526 0.000000 2.924357 6.293776 6.309521 5.379932 7.562434 7.648362 6.320438 3.939688 6.314344 8.835334 10.201917 3.456450 3.457058 11.283835 10.677967 12.994192 12.605904 12.069086 2.180716 2.191841 1.093262 14.473820 8.414140 8.816233 4.348510 4.356470 11.163266 10.083040 13.436628 12.530060 2.520443 0.000000 14.211180 9.295063 9.308070 9.447056 7.357736 7.253277 8.694558 10.880982 8.716113 6.321333 4.890250 11.677056 11.629286 4.344002 4.352868 2.173490 3.083669 3.094530 13.063165 13.030432 13.719752 1.107702 6.695811 6.888488 11.313562 11.216313 5.173711 5.182230 3.193574 3.214723 13.672477 14.810955 0.000000 14.190793 9.274680 9.945254 9.767004 7.809989 7.464388 8.841966 11.195839 9.209567 6.348207 4.922516 11.816870 12.107666 4.113769 4.613203 2.179546 2.728034 3.428110 13.220747 13.484753 14.024477 1.103991 7.294812 6.731034 11.309926 11.830221 4.813537 5.537467 2.525832 3.746558 14.226037 15.111476 1.779983 0.000000 14.131503 9.353136 9.197031 9.418600 7.286763 7.248844 8.710349 10.853546 8.641081 6.368610 4.921009 11.621207 11.631086 4.611698 4.111464 2.179939 3.433701 2.721186 13.011235 13.028185 13.692290 1.103951 6.608418 7.002044 11.237727 11.239550 5.560609 4.779367 3.760469 2.507249 13.687828 14.783328 1.780388 1.787982 0.000000 0.7586962 0.0911089 0.0823141 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 10470 LenP2D= 33107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1373.86921589902 -1373.61577126169 0.253444637332 -1374.18293549257 -0.567164230874 -1374.28088851027 -0.097953017704 -1374.33740183518 -0.056513324907 -1374.35957646723 -0.022174632051 -1374.36253859012 -0.002962122892 -1374.36268307511 -0.000144484991 -1374.36271571812 -0.000032643015 -1374.36269657580 0.000019142321 -1374.36269750781 -0.000000932007 -1374.36269499416 0.000002513646 -1374.36270047476 -0.000005480595 -1374.36270057573 -0.000000100971 -1374.36270057935 -0.000000003619 -1374.36270057954 -0.000000000189 -1374.36270057962 -0.000000000079 -1374.36270057957 0.000000000046 -1374.36270058 18 1.370174662504e+03 -6.649887000630e+03 2.192077703403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57431049e+00 -6.76378066e-01 7.28685517e-02 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 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 0.022583602 0.036600799 -0.009831455 0.028615836 0.047940740 0.012891693 0.020556940 -0.037602560 -0.008741159 0.023144514 0.003686008 0.000899348 0.011041191 -0.022430347 -0.004793415 0.001742329 0.014739303 0.003697193 -0.035342920 -0.022749163 -0.004768091 -0.007396985 -0.005366312 -0.000487977 -0.029307797 0.004686294 -0.002338905 -0.007972239 0.033109320 0.008296508 0.007344639 -0.005155682 -0.000826956 -0.005543202 0.016758365 -0.008048045 -0.003022312 -0.017428684 0.008848657 -0.002327985 0.002104377 -0.014089527 -0.002727119 -0.005880883 0.012772286 -0.015154230 -0.002614467 -0.000861111 0.003186397 0.003370774 -0.007708210 0.002462728 -0.001324156 0.008375330 -0.018163195 -0.029515289 0.008644259 0.000187166 -0.001433781 -0.000231302 0.017904282 -0.002913046 0.000884987 -0.008988125 0.000918455 0.000184850 0.000186800 -0.006709348 -0.002039164 0.009112465 0.005812579 0.001545562 -0.003597689 0.003455672 0.000937694 -0.006089093 -0.002302332 -0.001517138 0.004887698 0.002706540 -0.002873586 0.004777247 0.000845336 0.004064001 -0.004531239 0.000183526 -0.004819425 -0.004690748 -0.002230169 0.004004119 0.002518108 -0.004467227 0.001174375 0.005570350 0.002108031 -0.000428325 -0.004011663 -0.007363819 -0.002223146 -0.003416548 0.000654464 -0.005330096 -0.003539204 -0.002193317 0.004736170 0.047940740 0.012548812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1374.39436745360 -1374.39441005878 -0.000042605184 -1374.39440977592 0.000000282857 -1374.39441024111 -0.000000465187 -1374.39441029381 -0.000000052699 -1374.39441031460 -0.000000020795 -1374.39441031544 -0.000000000839 -1374.39441031549 -0.000000000046 -1374.39441031548 0.000000000008 -1374.39441032 9 1.368662592628e+03 -6.584482102651e+03 2.160286717149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -100.699169 -18.772385 -18.771310 -14.080982 -14.069445 -10.061605 -10.034487 -9.980157 -9.973165 -9.969038 -9.942823 -9.939057 -9.938436 -9.931728 -9.927396 -9.925838 -9.923917 -9.920976 -9.920666 -9.919467 -9.914462 -9.909154 -9.178200 -7.003984 -6.990243 -6.989861 -1.009736 -0.977348 -0.925300 -0.872381 -0.808567 -0.804114 -0.760823 -0.750343 -0.713041 -0.702549 -0.697208 -0.675612 -0.653413 -0.621927 -0.611822 -0.580022 -0.569286 -0.547260 -0.543873 -0.540874 -0.499807 -0.482186 -0.463706 -0.453128 -0.450914 -0.446580 -0.428466 -0.420059 -0.407938 -0.400984 -0.395083 -0.393962 -0.391224 -0.390464 -0.379313 -0.373825 -0.368361 -0.362439 -0.354570 -0.345141 -0.342745 -0.327879 -0.327168 -0.324218 -0.316627 -0.297093 -0.273860 -0.265567 -0.262962 -0.255938 -0.248758 -0.235033 -0.227688 -0.217046 -0.207502 -0.117818 -0.061440 -0.058606 -0.047950 -0.042594 -0.013880 -0.002608 0.030366 0.031749 0.076679 0.079436 0.086889 0.087464 0.092027 0.104673 0.107830 0.121790 0.126918 0.134350 0.136721 0.141934 0.145623 0.149845 0.154926 0.157630 0.164376 0.167478 0.172923 0.183523 0.197397 0.200838 0.204116 0.214876 0.226862 0.229702 0.233123 0.234401 0.249513 0.251961 0.260930 0.263606 0.272256 0.278234 0.286407 0.289315 0.300102 0.303004 0.308873 0.311957 0.314551 0.324206 0.331334 0.334397 0.339634 0.343795 0.348183 0.352510 0.356084 0.363642 0.369403 0.375285 0.378855 0.381502 0.382129 0.390616 0.397578 0.400986 0.406057 0.407974 0.412570 0.418187 0.420733 0.443128 0.448247 0.454642 0.457251 0.464692 0.472895 0.479684 0.490862 0.500138 0.506656 0.510377 0.534306 0.542925 0.563423 0.565288 0.570033 0.591641 0.609510 0.613305 0.618762 0.620948 0.636257 0.640493 0.659076 0.672529 0.687677 0.698308 0.713574 0.724760 0.745115 0.751195 0.769461 0.775582 0.782520 0.789613 0.828017 0.839948 0.848365 0.870235 0.881946 0.887295 0.903723 0.908954 0.931169 0.947035 0.947704 0.978339 0.984013 0.989439 0.991674 1.006876 1.016318 1.035858 1.043655 1.058253 1.067821 1.071759 1.085735 1.113231 1.133217 1.154815 1.177141 1.183884 1.219940 1.255717 1.285542 1.309641 1.334457 1.361511 1.398875 1.433688 1.442216 1.483394 1.662972 1.692004 5.879010 5.912452 5.915192 8.822209 22.246259 22.303200 22.394907 22.429689 22.511829 22.525564 22.549800 22.554098 22.571735 22.617504 22.630425 22.640464 22.684420 22.694603 22.742459 22.765409 22.767946 31.450382 31.508410 41.520587 41.533690 217.725126 137.016879 29.117177 29.116985 22.044598 22.043703 15.957950 15.955733 15.953616 15.957233 15.956122 15.954992 15.956547 15.953416 15.954547 15.954383 15.954633 15.954622 15.954985 15.955429 15.953198 15.954137 15.955970 21.398080 20.479021 20.497506 20.497595 2.199831 2.614513 2.332009 2.027917 1.885610 1.528879 2.276457 1.645622 1.693347 1.657288 1.605259 1.986897 1.624620 1.618711 1.813624 1.567682 1.483995 1.568524 1.594234 1.677845 1.370911 1.560085 1.356768 1.259070 1.413961 1.326819 1.413389 1.485461 1.705459 1.562349 1.553968 1.548042 1.551640 1.263781 1.972253 1.578512 1.605582 1.154706 1.199011 1.150292 1.475083 1.535253 1.518558 1.457008 1.356967 1.825911 1.787210 2.394297 1.372451 2.362067 1.143717 2.366872 1.601660 1.640804 1.609457 1.784922 1.485829 1.533605 1.526360 1.707009 2.661586 2.208499 1.516359 1.912815 1.626957 1.371137 1.241341 1.738236 1.777800 1.684770 1.690793 1.285546 1.537916 1.316080 1.287324 1.503160 1.442471 1.232408 1.751269 1.639999 1.653371 1.642767 1.325206 1.252483 1.543235 1.457153 1.244234 1.321034 1.487187 1.414130 1.673275 1.583524 1.427858 1.544835 1.407994 1.402152 1.563724 1.335493 1.268570 1.406680 1.568004 1.698355 1.592841 1.393331 1.845333 1.817637 1.642546 1.789193 1.819363 1.532323 1.807231 1.634546 1.659418 1.807961 2.306955 2.032869 2.025319 1.860086 1.814477 1.819737 2.390284 1.721398 1.683431 1.778847 2.217012 1.919124 1.980704 2.605690 1.980951 1.759076 1.851391 1.750328 1.943146 1.835422 2.149073 2.112538 2.834206 2.217343 2.240845 2.239621 2.588272 2.261705 2.498961 2.457570 3.053153 2.894479 2.118103 2.740864 2.588984 2.223841 2.152110 2.756384 2.805968 2.956075 2.210093 2.390636 2.555541 2.375171 2.609108 2.668494 2.578181 2.634474 2.615422 2.613430 2.730070 2.868027 2.868237 2.899635 2.835001 2.870920 2.758266 2.946602 2.940691 3.036902 2.974805 2.948032 2.823179 2.872257 3.008582 3.035138 2.891718 2.771188 2.733767 3.101933 2.949454 2.934835 2.805350 2.713258 2.684454 3.281648 2.655351 2.576910 2.788222 2.787941 2.808834 3.634012 3.052532 3.202890 2.927889 4.071373 5.067787 5.093777 16.519133 16.519945 16.576470 34.864389 57.409254 57.409751 57.401481 57.405263 57.407275 57.406843 57.407709 57.407285 57.402937 57.394481 57.393792 57.385616 57.398557 57.398160 57.399103 57.382329 57.381625 80.071813 80.074492 105.845223 105.843857 561.933398 1.368662592629D+03 PT8015.500S Sun Jun 4 18:09:13 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 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 0.000322 -0.165530 -0.189286 -0.336074 -0.431151 0.294313 0.052355 0.536374 0.136035 -0.406849 0.311491 -0.312856 -0.366920 -0.379989 -0.381665 0.450788 -0.394644 -0.395517 -0.168290 -0.212361 -0.231269 -0.808249 0.353200 0.283566 0.296829 0.280937 0.252868 0.253360 0.243137 0.243052 0.241432 0.257306 0.238916 0.227253 0.227117 0.00000 -10.06161 -10.03449 -9.98016 -9.97317 -9.96904 -9.94282 -9.93906 -9.93844 -9.93173 -9.92740 -9.92584 -9.92392 -9.92098 -9.92067 -9.91947 -9.91446 -9.90915 -9.17820 -7.00398 -6.99024 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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 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 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 0.74383 1.22402 0.97463 1.01027 1.08793 0.92998 1.79882 1.78626 1.80245 0.22760 0.22860 0.22791 0.87356 0.71330 0.91328 0.88440 0.65322 0.98218 1.13253 0.85914 0.97692 0.85908 1.29902 1.04577 1.02838 0.41936 0.24219 0.34972 1.13252 0.85916 0.97642 0.85181 1.27904 1.04934 1.05137 0.40458 0.25384 0.36330 1.15920 0.83099 0.82109 0.75382 0.97418 0.99413 1.11521 0.15968 0.15145 0.39490 1.15908 0.83116 0.82108 0.74460 0.97987 1.00328 1.15678 0.17100 0.15227 0.42271 1.17431 0.81394 0.75805 0.35318 0.94548 0.81403 0.83869 -0.02159 -0.06779 0.16231 1.17449 0.81396 0.78644 0.26768 0.89072 0.83960 0.77102 0.11325 0.09778 0.16010 1.17438 0.81412 0.76496 0.30347 0.78735 0.95766 0.82870 -0.09526 -0.22520 0.21441 1.17444 0.81428 0.78838 0.14149 0.84436 0.85616 0.80079 0.16056 0.09701 0.14640 1.17432 0.81394 0.74784 0.57894 0.91035 0.91656 0.79815 -0.00333 0.19206 0.23401 1.17436 0.81396 0.75561 0.41033 0.90613 0.85562 0.84437 -0.14181 -0.07218 -0.03818 1.17431 0.81401 0.74953 0.55505 0.91379 0.94483 0.77898 -0.02916 0.18257 0.21929 1.17434 0.81408 0.75139 0.56139 0.92272 0.94079 0.76594 0.02849 0.16484 0.23311 1.17440 0.81400 0.75385 0.56222 0.92306 0.85469 0.82777 0.07794 0.20362 0.19922 1.17438 0.81400 0.75112 0.55208 0.92795 0.84134 0.84258 0.11745 0.17787 0.16541 1.17445 0.81403 0.76083 0.39609 0.90418 0.83715 0.81932 -0.11866 -0.02651 0.00741 1.17439 0.81403 0.75095 0.56440 0.92694 0.85361 0.83261 0.13275 0.15198 0.18630 1.17439 0.81402 0.75129 0.55938 0.91559 0.85222 0.84346 0.07148 0.21058 0.20357 1.17450 0.81392 0.74804 0.67287 0.91624 0.79203 0.82461 -0.04117 -0.05275 0.25361 1.17441 0.81413 0.75589 0.53251 0.92298 0.93023 0.75314 0.00545 0.07609 0.24494 1.17438 0.81410 0.75367 0.53225 0.94780 0.89644 0.77368 0.15979 -0.02757 0.23035 1.17419 0.81433 0.72354 0.73143 0.87127 0.93096 0.93174 0.14692 0.23782 0.23972 0.48551 0.16976 0.50704 0.23060 0.50303 0.17834 0.50769 0.19672 0.51504 0.24660 0.51990 0.27299 0.51539 0.24776 0.51554 0.24865 0.51454 0.25099 0.51127 0.23008 0.50551 0.25287 0.50928 0.26062 0.50952 0.26140 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 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 -0.062257 -0.212120 -0.221386 -0.354657 -0.441825 0.229380 0.084955 0.475405 0.176120 -0.362839 0.491797 -0.303217 -0.357095 -0.390776 -0.364178 0.431692 -0.387965 -0.395982 -0.101904 -0.209751 -0.254878 -0.801918 0.344737 0.262361 0.318637 0.295591 0.238365 0.207111 0.236843 0.235817 0.234478 0.258648 0.241616 0.230106 0.229084 0.00000 -2.45894961e+00 -7.94252343e-01 -6.97318875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2500 -2.0188 -0.1772 6.5704 -106.5921 -140.9444 -137.5533 -8.4700 1.3780 -0.1579 21.7712 -12.5811 -9.1901 -8.4700 1.3780 -0.1579 -275.4084 -35.2703 -13.1895 -64.9474 -91.4906 -11.8320 -55.6018 -7.6385 -14.4031 28.7441 -12693.8992 -1639.9385 -380.3748 -704.7776 -134.8561 -352.0205 200.8280 -272.4758 177.2038 -2658.5504 -2536.6535 -334.8750 -57.3369 -77.8837 -96.8957 0 -1374.3944103 7.891E-9 2.789E-5 16.1863512,-9.3537563,-6.8325949,-6.2972388,1.0244732,-0.1173664 C01 [X(C17H13Cl1N2O2)] -2.4589496 -0.7942523 -0.0697319 @ 0.000041128 0.000084146 0.000000881 0.000002918 0.000018242 0.000005252 0.000052933 0.000056260 -0.000019557 0.000004399 0.000084785 -0.000009056 -0.000019434 0.000001467 -0.000080429 0.000023588 -0.000015501 0.000011090 0.000018885 -0.000075358 -0.000010461 -0.000006525 -0.000021002 0.000003876 -0.000005781 -0.000087870 0.000027880 -0.000059266 -0.000003094 -0.000003561 0.000059568 0.000011056 0.000004774 0.000016409 0.000018206 0.000000819 -0.000047058 0.000029111 -0.000003446 -0.000055288 -0.000014841 -0.000034679 -0.000019131 0.000008019 0.000003150 0.000012665 -0.000020281 0.000024169 0.000030618 0.000011156 0.000005370 -0.000009288 -0.000008836 0.000006334 -0.000050174 -0.000098246 0.000008360 0.000008932 -0.000007757 0.000000690 -0.000006967 0.000014639 -0.000007777 -0.000005485 -0.000002253 -0.000010065 0.000003119 0.000022265 0.000043375 0.000016656 0.000010189 0.000025397 0.000003301 -0.000009040 0.000014410 -0.000009650 -0.000002713 -0.000007155 0.000007661 0.000001165 0.000016216 -0.000002863 0.000005080 -0.000008173 -0.000005187 -0.000006074 0.000003103 -0.000001975 0.000002590 -0.000005609 0.000005116 0.000003655 -0.000005799 -0.000006808 -0.000003391 -0.000000749 -0.000002975 0.000005815 -0.000002373 0.000000736 -0.000004847 0.000009618 0.000005221 -0.000006739 -0.000005873 299.6470999999998 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000060478 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1493.inp" -scrdir="/scratch/" chk=000060478-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060478 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000043 0.106725 0.028927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.193649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.1383358120 254 592 254 81 81 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 35 35 35 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 0 299.6470999999998 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995676 0.000000 7.072525 4.755535 0.000000 5.245588 2.413532 2.428653 0.000000 7.451007 3.533536 2.363880 2.267590 0.000000 7.023888 2.464700 3.538521 2.338352 1.406275 0.000000 5.553420 1.257724 3.575962 1.437010 2.312001 1.493033 0.000000 4.102492 3.040460 3.042049 1.440313 3.658891 3.742265 2.560583 0.000000 6.565132 3.574825 1.253303 1.441741 1.401699 2.337585 2.356699 2.549102 0.000000 7.907685 3.000197 4.836089 3.652977 2.531492 1.371815 2.517235 5.002714 3.679340 0.000000 9.352276 4.458856 5.588939 4.900253 3.238585 2.566658 3.920942 6.308589 4.594816 1.461572 0.000000 2.779690 2.897810 4.413960 2.469586 4.701648 4.426990 3.004367 1.420975 3.798869 5.497304 6.906570 0.000000 4.625484 4.411910 2.912738 2.484474 4.346654 4.783097 3.814971 1.420003 3.005596 6.113478 7.313533 2.461308 0.000000 10.219373 5.243831 6.958517 6.103653 4.608203 3.784902 4.970696 7.465522 5.934590 2.480442 1.427240 7.932757 8.529804 0.000000 10.106008 5.432467 5.383437 5.310032 3.244107 3.168685 4.647021 6.745618 4.631762 2.555682 1.428461 7.530013 7.578272 2.439240 0.000000 12.224066 7.333988 7.777810 7.628403 5.635216 5.356233 6.779348 9.064111 7.033852 4.343781 2.883637 9.755599 9.940278 2.461911 2.466815 0.000000 11.605122 6.637002 7.916729 7.343312 5.621829 5.011093 6.295478 8.740229 7.003199 3.784952 2.470826 9.278507 9.738922 1.406456 2.816406 1.420439 0.000000 11.505228 6.785837 6.580989 6.700553 4.574605 4.564253 6.043557 8.136352 5.943743 3.832686 2.468013 8.937547 8.921247 2.809019 1.407543 1.420620 2.431803 0.000000 1.825496 4.210561 5.341898 3.743223 6.000025 5.817268 4.398681 2.426440 4.957395 6.896901 8.308594 1.404204 2.800006 9.323488 8.914253 11.155925 10.675469 10.321188 0.000000 4.096696 5.357263 4.226678 3.767606 5.743406 6.098806 4.989086 2.445003 4.404830 7.398357 8.653163 2.827160 1.409891 9.836282 8.963750 11.323668 11.079495 10.316402 2.412002 0.000000 2.790419 5.302233 5.308408 4.286755 6.473950 6.561349 5.252675 2.846476 5.242023 7.762765 9.118726 2.470258 2.461894 10.216828 9.586296 11.903555 11.529597 10.977227 1.406768 1.413004 0.000000 13.738186 8.848597 9.078533 9.098086 7.038426 6.852216 8.288001 10.537287 8.424256 5.859829 4.399908 11.260299 11.365625 3.854353 3.857279 1.516564 2.558816 2.558085 12.658978 12.759661 13.381611 0.000000 8.442664 4.495728 2.652848 3.231646 1.017242 2.171702 3.302652 4.571453 2.107034 2.927390 3.168575 5.683319 5.090945 4.540640 2.770483 5.127249 5.341793 3.954176 6.951056 6.496512 7.335947 6.435259 0.000000 7.569943 2.610570 5.594122 3.992887 3.424772 2.067342 2.627208 5.182722 4.370137 1.098188 2.190243 5.410229 6.419121 2.667683 3.493692 4.909951 4.068550 4.648576 6.776341 7.600877 7.780951 6.399769 3.961581 0.000000 2.903021 2.203471 4.951996 2.705000 4.724749 4.146118 2.690274 2.190293 4.111794 5.014804 6.453492 1.090232 3.454192 7.368441 7.216028 9.323947 8.740784 8.612311 2.173821 3.917179 3.452596 10.837899 5.738325 4.756335 0.000000 5.715843 4.943885 2.214072 2.716715 4.061238 4.784762 4.119628 2.181776 2.688571 6.140938 7.193246 3.449705 1.090477 8.460679 7.288870 9.650952 9.578616 8.566280 3.890368 2.174665 3.447181 11.018261 4.631877 6.610054 4.358501 0.000000 9.895587 4.960050 7.403911 6.216956 5.070933 4.015745 4.944627 7.486488 6.289605 2.671445 2.180505 7.790951 8.632548 1.096683 3.434926 3.450527 2.169951 3.905648 9.147865 9.870361 10.125710 4.727699 5.188384 2.401727 7.134310 8.678706 0.000000 9.711454 5.340313 4.541572 4.788028 2.630329 2.956752 4.385746 6.190810 3.926929 2.824028 2.198605 7.075644 6.917681 3.442747 1.095580 3.442134 3.909214 2.154694 8.422538 8.302283 8.998359 4.712169 2.031733 3.873444 6.877413 6.566003 4.356275 0.000000 12.306852 7.341759 8.948096 8.256416 6.639298 5.934887 7.132564 9.624258 8.002889 4.648062 3.457592 10.084913 10.660244 2.167943 3.912784 2.178719 1.096440 3.428734 11.469661 11.978037 12.372524 2.764301 6.398970 4.740106 9.488545 10.537619 2.489867 5.005243 0.000000 12.139719 7.582477 6.752368 7.219302 5.007575 5.255589 6.735349 8.631843 6.295619 4.719082 3.455239 9.522127 9.301187 3.905359 2.167343 2.177314 3.427648 1.096629 10.878345 10.697969 11.444805 2.760541 4.240614 5.612446 9.277947 8.853052 5.001905 2.464993 4.338417 0.000000 4.960870 6.390804 4.636021 4.647680 6.438172 6.947391 5.941798 3.434188 5.058216 8.275335 9.467840 3.922017 2.166575 10.681170 9.681622 12.051495 11.881823 10.996543 3.407709 1.094864 2.170786 13.451955 7.090847 8.548147 5.012035 2.495113 10.765267 8.970009 12.801210 11.307526 0.000000 2.924358 6.293777 6.309522 5.379933 7.562434 7.648362 6.320439 3.939689 6.314344 8.835334 10.201918 3.456451 3.457058 11.283835 10.677967 12.994192 12.605904 12.069086 2.180717 2.191841 1.093263 14.473821 8.414141 8.816233 4.348511 4.356471 11.163266 10.083041 13.436628 12.530060 2.520444 0.000000 14.211180 9.295063 9.308070 9.447056 7.357736 7.253277 8.694558 10.880982 8.716113 6.321333 4.890250 11.677055 11.629286 4.344002 4.352868 2.173490 3.083669 3.094530 13.063164 13.030432 13.719751 1.107701 6.695811 6.888488 11.313562 11.216313 5.173711 5.182230 3.193574 3.214723 13.672477 14.810956 0.000000 14.190794 9.274680 9.945255 9.767005 7.809990 7.464389 8.841966 11.195839 9.209568 6.348207 4.922517 11.816870 12.107666 4.113769 4.613204 2.179547 2.728034 3.428111 13.220747 13.484754 14.024477 1.103991 7.294813 6.731035 11.309926 11.830221 4.813537 5.537467 2.525832 3.746559 14.226038 15.111477 1.779983 0.000000 14.131502 9.353136 9.197031 9.418600 7.286763 7.248843 8.710349 10.853546 8.641081 6.368609 4.921009 11.621206 11.631086 4.611698 4.111464 2.179939 3.433701 2.721186 13.011235 13.028185 13.692289 1.103951 6.608418 7.002044 11.237727 11.239550 5.560609 4.779366 3.760469 2.507249 13.687828 14.783328 1.780388 1.787982 0.000000 C17H13ClN2O2 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 0 299.6470999999998 AuxInfo=1/0/N:22,20,21,13,17,18,14,15,10,12,16,11,19,8,6,7,9,1,5,4,2,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:35ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s4;s3s4s5;s6;s10;s8;s8;s11;s11;;s14s16;s15s16;s1s12;s13;s19s20;s16;s5;s10;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7586961 0.0911089 0.0823141 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= 13203 NPrTT= 67661 LenC2= 10470 LenP2D= 33107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1373.92344039645 -1373.52490941739 0.398530979060 -1374.18733864399 -0.662429226600 -1374.31493014524 -0.127591501254 -1374.35748366797 -0.042553522735 -1374.39130128263 -0.033817614653 -1374.39401921346 -0.002717930830 -1374.39423589051 -0.000216677056 -1374.39432139973 -0.000085509221 -1374.39432980328 -0.000008403549 -1374.39436169089 -0.000031887611 -1374.39436705007 -0.000005359181 -1374.39436510157 0.000001948504 -1374.39436755274 -0.000002451172 -1374.39436760625 -0.000000053506 -1374.39436760890 -0.000000002656 -1374.39436760909 -0.000000000185 -1374.39436760905 0.000000000038 -1374.39436760908 -0.000000000030 -1374.39436761 19 1.368662911432e+03 -6.584482701407e+03 2.160287086554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.42D+03 3.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.24D+02 3.09D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.07D+00 1.45D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 9.91D-04 4.25D-03. 89 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.68D-07 3.92D-05. 21 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.17D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.02D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.499 -18.394 218.622 0.710 6.558 96.021 779.049 -58.405 517.199 -0.818 24.915 157.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3548.200S Sun Jun 4 18:24:10 2017 -100.69916 -18.77238 -18.77131 -14.08098 -14.06945 -10.06160 -10.03449 -9.98016 -9.97316 -9.96903 -9.94282 -9.93905 -9.93843 -9.93172 -9.92739 -9.92583 -9.92391 -9.92097 -9.92066 -9.91946 -9.91446 -9.90915 -9.17819 -7.00397 -6.99023 -6.98985 -1.00973 -0.97735 -0.92530 -0.87238 -0.80856 -0.80411 -0.76082 -0.75034 -0.71304 -0.70255 -0.69721 -0.67561 -0.65341 -0.62193 -0.61182 -0.58002 -0.56928 -0.54726 -0.54387 -0.54087 -0.49980 -0.48218 -0.46370 -0.45313 -0.45091 -0.44658 -0.42846 -0.42006 -0.40794 -0.40098 -0.39508 -0.39396 -0.39122 -0.39046 -0.37931 -0.37382 -0.36836 -0.36244 -0.35457 -0.34514 -0.34274 -0.32788 -0.32717 -0.32422 -0.31663 -0.29709 -0.27386 -0.26557 -0.26296 -0.25593 -0.24876 -0.23503 -0.22769 -0.21704 -0.20750 -0.11782 -0.06144 -0.05860 -0.04795 -0.04259 -0.01387 -0.00261 0.03037 0.03175 0.07668 0.07943 0.08689 0.08747 0.09203 0.10467 0.10783 0.12179 0.12694 0.13435 0.13672 0.14193 0.14562 0.14985 0.15493 0.15763 0.16438 0.16745 0.17292 0.18351 0.19741 0.20078 0.20412 0.21486 0.22686 0.22970 0.23312 0.23440 0.24953 0.25195 0.26092 0.26360 0.27225 0.27820 0.28642 0.28931 0.30011 0.30300 0.30890 0.31195 0.31455 0.32421 0.33134 0.33440 0.33965 0.34381 0.34819 0.35252 0.35610 0.36367 0.36941 0.37530 0.37885 0.38152 0.38214 0.39064 0.39759 0.40103 0.40609 0.40800 0.41258 0.41819 0.42076 0.44312 0.44825 0.45465 0.45725 0.46471 0.47290 0.47968 0.49086 0.50014 0.50667 0.51038 0.53432 0.54292 0.56341 0.56529 0.57002 0.59166 0.60952 0.61331 0.61876 0.62096 0.63625 0.64049 0.65909 0.67254 0.68768 0.69832 0.71355 0.72478 0.74512 0.75121 0.76948 0.77560 0.78252 0.78964 0.82803 0.83997 0.84836 0.87023 0.88196 0.88729 0.90372 0.90895 0.93115 0.94704 0.94771 0.97834 0.98402 0.98943 0.99168 1.00690 1.01632 1.03586 1.04359 1.05825 1.06783 1.07179 1.08577 1.11322 1.13321 1.15480 1.17713 1.18390 1.21992 1.25571 1.28555 1.30965 1.33445 1.36149 1.39889 1.43370 1.44223 1.48340 1.66298 1.69201 5.87899 5.91240 5.91521 8.82223 22.24626 22.30320 22.39491 22.42969 22.51183 22.52557 22.54980 22.55410 22.57174 22.61750 22.63043 22.64047 22.68442 22.69461 22.74246 22.76541 22.76795 31.45038 31.50841 41.52059 41.53369 217.72514 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 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 -0.062228 -0.212123 -0.221452 -0.354660 -0.441780 0.229386 0.084937 0.475821 0.176181 -0.362864 0.491843 -0.303206 -0.357456 -0.390760 -0.364212 0.431788 -0.387979 -0.396015 -0.101925 -0.209757 -0.254938 -0.801971 0.344735 0.262315 0.318630 0.295637 0.238357 0.207084 0.236850 0.235803 0.234477 0.258653 0.241628 0.230112 0.229090 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 -0.062228 -0.212123 -0.221452 -0.354660 -0.097045 0.229386 0.084937 0.475821 0.176181 -0.100549 0.491843 0.015423 -0.061819 -0.152403 -0.157128 0.431788 -0.151129 -0.160212 -0.101925 0.024720 0.003715 -0.101141 0.00000 2.49911365e+00 6.38340205e-01 -1.71899596e-01 4.55499456e+02 -1.83943397e+01 2.18622460e+02 7.09709918e-01 6.55780273e+00 9.60205983e+01 -8.5431 -5.2452 -2.1333 -0.0009 0.0007 0.0014 7.3283 23.1026 24.3025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7720 23.0702 24.1378 27.4264 58.3873 74.1565 103.4374 142.0818 150.2583 178.6249 192.2009 202.5799 229.4886 249.3698 295.2081 317.9942 336.6044 352.3936 369.5486 406.5842 409.0465 437.3254 446.8169 480.6086 516.9890 544.8117 552.9923 569.2577 603.2670 619.9759 641.3643 665.5535 679.9132 705.5702 711.5325 726.1836 738.0602 748.4988 779.4399 788.6846 818.8459 839.8871 841.6422 891.9690 905.8145 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