Gaussian 09 GINC-KIMIK2033 CBGUSER 000035380 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.65999999999974 0 1 AuxInfo=1/0/N:26,25,9,11,20,21,22,23,17,14,8,16,15,24,18,10,13,19,12,1,7,5,6,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46ClOO1OOO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s3s7;s2s10;s10;s12;s13;s14;s4s16s17;s5s6s11;s15;s15;s20;s21;s1s22s23;s2;s4;s8;s8;s9;s9;s11;s11;s14;s16;s17;s20;s21;s22;s23;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23805.inp" -scrdir="/scratch/" chk=000035380.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 25 25 25 26 26 26 24 13 25 12 18 26 19 43 19 8 10 12 9 27 28 11 29 30 13 14 19 31 32 15 16 17 33 20 21 18 34 18 35 22 36 23 37 24 38 24 39 40 41 42 44 45 46 1.7207 1.3631 1.4258 1.2303 1.3611 1.4267 1.3591 0.9811 1.2231 1.4376 1.4669 1.4289 1.5281 1.0965 1.0966 1.5309 1.0952 1.0976 1.3604 1.362 1.5129 1.0957 1.0957 1.4755 1.3948 1.3948 1.0848 1.3843 1.3845 1.3949 1.0792 1.3949 1.0866 1.3949 1.0863 1.3948 1.0863 1.3949 1.087 1.3947 1.087 1.0953 1.0955 1.0955 1.0954 1.0952 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|estimate D2E/DX2|estimate D2E/DX2|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 13 18 19 8 8 10 7 7 7 9 9 27 8 8 8 11 11 29 7 7 13 9 9 9 19 19 31 3 3 7 2 2 10 10 10 17 12 12 20 13 13 18 14 14 18 4 4 16 5 5 6 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 2 2 40 40 41 4 4 4 44 44 45 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 43 10 12 12 9 27 28 27 28 28 11 29 30 29 30 30 13 14 14 19 31 32 31 32 32 7 15 15 10 16 16 17 33 33 20 21 21 18 34 34 18 35 35 16 17 17 6 11 11 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 40 41 42 41 42 42 44 45 46 45 46 46 117.003 117.0701 111.8622 118.8087 122.3821 118.8092 112.8388 109.4079 108.1274 110.3585 108.8603 107.0557 114.0878 109.7947 109.4601 107.6039 109.4821 106.0955 118.1361 116.7487 125.1151 113.2587 109.2569 109.5221 108.1244 107.7701 108.8099 127.7629 115.1467 117.086 123.4505 119.0906 117.4589 117.4247 122.5533 120.0217 119.2604 119.2231 121.5166 119.9997 120.3406 119.6598 120.0022 119.6583 120.3394 120.0076 119.993 119.9993 122.9939 111.4343 125.5618 119.238 121.2463 119.5143 119.2375 121.1968 119.5653 120.0078 119.1783 120.8138 120.0087 119.1803 120.8111 120.0121 119.9965 119.9914 106.8921 111.762 111.7826 106.5621 106.5558 112.8197 111.6848 107.0177 111.6793 106.7241 112.5834 106.7348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 26 26 18 18 18 43 43 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 14 14 7 7 13 13 9 9 31 31 32 32 3 3 7 7 2 2 10 10 10 10 33 33 12 12 21 21 12 12 20 20 13 13 34 34 14 14 35 35 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 25 25 25 18 18 26 26 26 19 19 8 8 8 8 8 8 10 10 10 10 12 12 12 12 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 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 16 40 41 42 16 17 44 45 46 6 11 9 27 28 9 27 28 13 14 13 14 3 15 3 15 11 29 30 11 29 30 11 29 30 19 31 32 19 31 32 19 31 32 2 16 2 16 17 33 17 33 5 6 5 6 5 6 20 21 20 21 18 34 18 34 18 35 18 35 22 36 22 36 23 37 23 37 4 17 4 17 4 16 4 16 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 22 179.9983 -0.0182 179.9886 -63.7801 63.7538 0.1322 179.9988 -63.6006 179.94 63.4707 -0.4082 -179.3161 -89.9996 33.2721 149.539 90.0004 -146.7279 -30.461 90.0913 -89.9993 -89.9087 90.0006 -0.0032 -179.1981 179.9968 0.8019 -178.2487 60.8878 -55.1952 59.0089 -61.8546 -177.9376 -58.2076 -179.071 64.846 178.1985 -61.2161 57.8771 -59.7264 60.859 179.9523 55.1569 175.7423 -65.1644 -0.1049 179.9113 179.994 0.0103 -179.9162 0.2645 -0.0139 -179.8332 175.5282 -3.3459 54.3027 -124.5713 -63.1595 117.9665 -89.2936 90.7265 90.0032 -89.9766 -179.9861 0.0158 -0.0016 -179.9997 0.0089 -179.9477 179.833 -0.1236 -179.9741 0.4636 0.0053 -179.5571 179.9891 -0.2206 0.0097 179.8 179.8641 -0.0025 -0.1378 179.9956 -179.8678 -0.0012 0.0885 179.9551 -0.0078 -179.9365 179.5623 -0.3665 -0.0222 179.9733 -179.816 0.1795 -179.9725 -0.0047 -0.045 179.9229 179.9876 0.0198 -0.0078 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102080 LenC2= 16956 LenP2D= 52296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.03D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00213 0.00401 0.00424 0.00919 0.01180 0.01210 0.01333 0.01400 0.01728 0.01944 0.01990 0.02133 0.02153 0.02154 0.02157 0.02158 0.02160 0.02161 0.02164 0.02170 0.02198 0.02210 0.02228 0.02241 0.02248 0.02258 0.02339 0.02372 0.02517 0.03390 0.03619 0.03726 0.04299 0.04574 0.04863 0.05130 0.05189 0.05421 0.08060 0.09449 0.09574 0.09876 0.10045 0.10711 0.10743 0.11926 0.12874 0.13212 0.14797 0.15767 0.15948 0.15997 0.15999 0.16000 0.16001 0.16003 0.16003 0.16010 0.16025 0.16029 0.16050 0.16138 0.19908 0.21190 0.21969 0.22023 0.22342 0.22828 0.23055 0.23253 0.23837 0.24315 0.24473 0.24792 0.24925 0.24945 0.24984 0.25006 0.25205 0.25892 0.26458 0.27183 0.29330 0.29443 0.29656 0.30852 0.32461 0.33914 0.33978 0.34088 0.34109 0.34153 0.34176 0.34192 0.34200 0.34202 0.34216 0.34240 0.34359 0.35075 0.35162 0.35180 0.35221 0.35330 0.35400 0.35973 0.36327 0.36758 0.39487 0.40768 0.41500 0.42117 0.42528 0.42716 0.44042 0.44908 0.45267 0.46418 0.46569 0.46756 0.47081 0.47984 0.48388 0.50555 0.51203 0.51883 0.52440 0.52933 0.58375 0.88933 0.93471 RFO step: Lambda=-3.23296335D-08. 1 2 3 0.00113736 0.00000167 0.00000000 0.00000090 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.45064 2.63979 2.76836 2.40681 2.64867 2.76813 2.65699 1.88206 2.36241 2.81480 2.72481 2.64927 2.91904 2.09064 2.08592 2.90908 2.08786 2.08538 2.69428 2.67234 2.86522 2.09741 2.09047 2.84641 2.67777 2.65588 2.07086 2.68063 2.67967 2.67730 2.06419 2.67657 2.06543 2.66425 2.06787 2.66951 2.06556 2.66324 2.06684 2.66000 2.06676 2.07728 2.09181 2.09207 2.09293 2.07796 2.09293 2.06642 2.05787 1.90333 2.04076 2.03750 2.16688 1.96118 1.88313 1.87202 1.92574 1.91804 1.90200 1.93603 1.92229 1.89940 1.91581 1.92141 1.86764 2.11339 2.10043 2.06767 1.96960 1.93740 1.94782 1.86855 1.88807 1.84635 2.10701 2.09574 2.07963 2.01825 2.15933 2.10560 2.12486 2.06681 2.09141 2.04316 2.15878 2.07779 2.08310 2.09442 2.10559 2.07855 2.12643 2.07816 2.16431 2.01277 2.10610 2.12374 1.93500 2.22437 2.11186 2.06919 2.10201 2.10647 2.10196 2.07463 2.06854 2.11112 2.10348 2.07256 2.10673 2.10389 2.07730 2.07714 2.12870 1.83115 1.93915 1.94044 1.91579 1.91317 1.92210 1.94283 1.83430 1.94288 1.91317 1.91587 1.91312 3.12683 -0.01927 3.13693 -1.07711 1.07023 -0.00212 3.13742 -1.07406 3.13935 1.06962 0.00567 -3.12322 -1.34532 0.78148 2.82817 1.51599 -2.64040 -0.59370 1.86101 -1.21699 -0.97744 2.22776 -0.04201 3.05634 2.79695 -0.38788 3.14108 1.01652 -1.02575 1.03872 -1.08585 -3.12812 -1.05908 3.09954 1.05727 -3.05231 -0.95466 1.10033 -0.92396 1.17369 -3.05450 1.12753 -3.05801 -1.00302 0.02358 -3.11365 3.10274 -0.03450 3.09772 -0.05902 0.01808 -3.13866 -2.95506 0.20014 1.19141 -1.93657 -0.79126 2.36395 -0.56804 2.48316 2.61651 -0.61547 -3.10939 0.01930 0.02749 -3.12701 0.00522 3.13693 -3.12102 0.01069 3.08604 -0.03825 0.03047 -3.09383 -3.06771 0.05699 -0.01819 3.10651 3.13589 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0.00004 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00007 0.00003 -0.00005 0.00004 0.00002 0.00006 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00013 -0.00009 0.00003 -0.00006 -0.00008 0.00002 -0.00013 0.00011 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00014 0.00017 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00043 -0.00047 0.00038 0.00039 0.00037 0.00008 0.00003 -0.00011 -0.00012 -0.00013 -0.00004 -0.00015 0.00015 0.00017 0.00017 0.00018 0.00020 0.00020 0.00007 0.00015 0.00004 0.00011 -0.00023 -0.00018 -0.00021 -0.00016 0.00096 0.00092 0.00097 0.00094 0.00090 0.00094 0.00098 0.00094 0.00098 0.00001 0.00018 0.00010 0.00003 0.00020 0.00012 0.00003 0.00021 0.00013 0.00004 0.00008 -0.00003 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00149 -0.00161 -0.00171 -0.00183 -0.00160 -0.00173 0.00039 0.00043 0.00034 0.00038 0.00000 -0.00010 -0.00004 -0.00015 -0.00006 -0.00002 -0.00004 0.00000 0.00012 0.00009 0.00007 0.00004 -0.00012 -0.00014 -0.00008 -0.00010 -0.00003 0.00003 0.00007 0.00013 0.00008 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00006 -0.00004 0.00003 0.00000 0.00007 -0.00004 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00004 0.00000 -0.00002 -0.00011 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00009 0.00003 -0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00008 -0.00010 0.00002 0.00002 -0.00004 -0.00003 0.00003 -0.00001 0.00009 0.00019 -0.00005 0.00002 -0.00016 -0.00012 -0.00002 -0.00014 0.00017 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00005 -0.00014 0.00019 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00043 -0.00046 0.00054 0.00056 0.00051 0.00020 0.00014 -0.00023 -0.00025 -0.00028 -0.00005 -0.00015 0.00048 0.00050 0.00048 0.00024 0.00026 0.00024 -0.00032 -0.00019 -0.00007 0.00007 -0.00015 -0.00002 -0.00042 -0.00029 0.00121 0.00112 0.00118 0.00115 0.00106 0.00113 0.00123 0.00114 0.00120 0.00151 0.00173 0.00168 0.00163 0.00186 0.00180 0.00160 0.00182 0.00177 0.00003 0.00005 -0.00011 -0.00008 -0.00002 -0.00002 0.00012 0.00012 -0.00199 -0.00210 -0.00230 -0.00241 -0.00210 -0.00221 0.00077 0.00072 0.00064 0.00059 0.00002 -0.00011 -0.00001 -0.00014 -0.00006 -0.00004 -0.00006 -0.00004 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00007 0.00014 0.00020 0.00002 -0.00004 0.00000 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00004 0.00002 -0.00002 0.00004 3.45061 2.63979 2.76834 2.40685 2.64862 2.76809 2.65703 1.88206 2.36239 2.81469 2.72484 2.64928 2.91905 2.09065 2.08592 2.90903 2.08785 2.08539 2.69430 2.67234 2.86525 2.09740 2.09050 2.84641 2.67777 2.65586 2.07087 2.68064 2.67970 2.67727 2.06419 2.67659 2.06543 2.66426 2.06786 2.66946 2.06554 2.66321 2.06684 2.66002 2.06676 2.07727 2.09181 2.09207 2.09294 2.07794 2.09293 2.06644 2.05784 1.90335 2.04066 2.03754 2.16687 1.96121 1.88317 1.87203 1.92572 1.91802 1.90196 1.93605 1.92236 1.89930 1.91582 1.92143 1.86760 2.11337 2.10046 2.06766 1.96969 1.93759 1.94777 1.86857 1.88792 1.84623 2.10699 2.09560 2.07979 2.01824 2.15934 2.10560 2.12487 2.06676 2.09146 2.04301 2.15897 2.07774 2.08310 2.09442 2.10560 2.07855 2.12645 2.07815 2.16429 2.01279 2.10611 2.12372 1.93494 2.22444 2.11189 2.06918 2.10198 2.10649 2.10197 2.07461 2.06854 2.11108 2.10352 2.07260 2.10673 2.10386 2.07736 2.07711 2.12867 1.83117 1.93916 1.94044 1.91579 1.91319 1.92206 1.94283 1.83430 1.94288 1.91318 1.91582 1.91314 3.12640 -0.01973 3.13747 -1.07655 1.07074 -0.00192 3.13756 -1.07429 3.13911 1.06934 0.00563 -3.12337 -1.34483 0.78198 2.82866 1.51624 -2.64013 -0.59346 1.86068 -1.21717 -0.97751 2.22782 -0.04215 3.05632 2.79653 -0.38818 -3.14090 1.01764 -1.02457 1.03987 -1.08478 -3.12699 -1.05785 3.10068 1.05847 -3.05080 -0.95293 1.10201 -0.92232 1.17555 -3.05270 1.12913 -3.05619 -1.00124 0.02361 -3.11360 3.10263 -0.03458 3.09770 -0.05904 0.01820 -3.13854 -2.95705 0.19805 1.18911 -1.93898 -0.79335 2.36174 -0.56728 2.48388 2.61715 -0.61488 -3.10937 0.01920 0.02748 -3.12715 0.00516 3.13689 -3.12108 0.01066 3.08606 -0.03824 0.03051 -3.09378 -3.06769 0.05700 -0.01822 3.10646 3.13590 -0.00348 0.00742 -3.13195 3.13091 -0.01272 -0.00110 3.13846 -0.01714 3.13393 3.10683 -0.02529 -0.00688 3.13070 -3.13183 0.00575 -3.14026 -0.00897 -0.00810 3.12319 -3.13103 0.02086 0.01456 -3.11673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.007482 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136647e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 25 25 25 26 26 26 24 13 25 12 18 26 19 43 19 8 10 12 9 27 28 11 29 30 13 14 19 31 32 15 16 17 33 20 21 18 34 18 35 22 36 23 37 24 38 24 39 40 41 42 44 45 46 1.826 1.3969 1.465 1.2736 1.4016 1.4648 1.406 0.9959 1.2501 1.4895 1.4419 1.4019 1.5447 1.1063 1.1038 1.5394 1.1048 1.1035 1.4258 1.4141 1.5162 1.1099 1.1062 1.5063 1.417 1.4054 1.0959 1.4185 1.418 1.4168 1.0923 1.4164 1.093 1.4099 1.0943 1.4126 1.093 1.4093 1.0937 1.4076 1.0937 1.0993 1.1069 1.1071 1.1075 1.0996 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 19 8 8 10 7 7 7 9 9 27 8 8 8 11 11 29 7 7 13 9 9 9 19 19 31 3 3 7 2 2 10 10 10 17 12 12 20 13 13 18 14 14 18 4 4 16 5 5 6 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 2 2 40 40 41 4 4 4 44 44 45 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 43 10 12 12 9 27 28 27 28 28 11 29 30 29 30 30 13 14 14 19 31 32 31 32 32 7 15 15 10 16 16 17 33 33 20 21 21 18 34 34 18 35 35 16 17 17 6 11 11 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 40 41 42 41 42 42 44 45 46 45 46 46 118.3971 117.9071 109.0531 116.9267 116.7404 124.153 112.3674 107.8953 107.2587 110.3367 109.8959 108.9763 110.9261 110.1388 108.8274 109.7676 110.0887 107.0079 121.0885 120.3455 118.4685 112.8495 111.0049 111.6018 107.0602 108.1786 105.7881 120.7229 120.0768 119.1538 115.6369 123.7204 120.6422 121.7458 118.4194 119.8292 117.0644 123.6887 119.0484 119.3528 120.0013 120.6416 119.0924 121.8354 119.0698 124.006 115.3234 120.6705 121.6811 110.8675 127.4468 121.0005 118.556 120.436 120.6921 120.4336 118.8674 118.5188 120.9582 120.5208 118.749 120.7065 120.5441 119.0207 119.0112 121.9656 104.9172 111.1053 111.1791 109.7669 109.6167 110.1282 111.3157 105.0975 111.3187 109.6167 109.7712 109.6134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 26 26 18 18 18 43 43 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 14 14 7 7 13 13 9 9 31 31 32 32 3 3 7 7 2 2 10 10 10 10 33 33 12 12 21 21 12 12 20 20 13 13 34 34 14 14 35 35 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 25 25 25 18 18 26 26 26 19 19 8 8 8 8 8 8 10 10 10 10 12 12 12 12 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 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 16 40 41 42 16 17 44 45 46 6 11 9 27 28 9 27 28 13 14 13 14 3 15 3 15 11 29 30 11 29 30 11 29 30 19 31 32 19 31 32 19 31 32 2 16 2 16 17 33 17 33 5 6 5 6 5 6 20 21 20 21 18 34 18 34 18 35 18 35 22 36 22 36 23 37 23 37 4 17 4 17 4 16 4 16 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 179.1541 -1.1039 179.7327 -61.7138 61.3199 -0.1212 179.7612 -61.5389 179.8718 61.2848 0.3251 -178.9474 -77.0809 44.7755 162.0424 86.8601 -151.2836 -34.0167 106.6278 -69.7282 -56.003 127.641 -2.4069 175.1156 160.2534 -22.2241 -180.0294 58.2421 -58.7712 59.514 -62.2145 -179.2279 -60.6811 177.5904 60.5771 -174.8843 -54.698 63.0445 -52.9387 67.2476 -175.0099 64.6026 -175.2111 -57.4686 1.3513 -178.3992 177.774 -1.9765 177.4864 -3.3815 1.0361 -179.8318 -169.3126 11.4673 68.2629 -110.9572 -45.3356 135.4443 -32.5465 142.2748 149.9147 -35.264 -178.1546 1.106 1.5749 -179.1644 0.299 179.7329 -178.8212 0.6127 176.8173 -2.1917 1.7457 -177.2633 -175.7666 3.2652 -1.042 177.9898 179.6732 -0.2032 0.4174 -179.459 179.3868 -0.7265 -0.0629 179.8237 -0.9803 179.5606 178.0101 -1.4489 -0.3947 179.3768 -179.4415 0.33 -179.9266 -0.5138 -0.4651 178.9477 -179.3927 1.1945 0.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.65999999999974 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7.803739 0.000000 12.855508 6.922963 6.504746 9.685027 0.000000 11.457003 5.135495 5.827611 8.120824 2.320774 0.000000 6.997580 2.774964 2.326365 5.677659 6.244811 5.322894 0.000000 8.437948 3.703387 2.733447 6.451194 4.946162 4.430915 1.489526 0.000000 9.186658 3.521698 3.324331 6.751889 3.773422 2.915174 2.521091 1.544688 0.000000 6.877730 2.389058 3.643278 4.237100 6.867439 5.652129 1.441908 2.498602 3.213522 0.000000 10.662884 5.016470 4.422308 7.855938 2.407183 2.483288 3.874132 2.540570 1.539421 4.583654 0.000000 6.142025 2.955036 1.273631 6.604062 6.883646 5.953174 1.401933 2.462374 3.278134 2.512812 4.620371 0.000000 6.683424 1.396918 4.254806 3.758737 7.199409 5.571045 2.496987 3.509992 3.685912 1.425752 5.133285 3.169360 0.000000 7.442978 3.684187 4.752185 3.675724 7.478403 6.470606 2.477743 3.184944 4.101633 1.414139 5.221914 3.637072 2.440229 0.000000 4.639493 3.133425 2.411185 6.455310 8.316130 7.187315 2.508316 3.854873 4.649344 2.987038 6.068658 1.506257 3.319718 3.993465 0.000000 7.045255 2.481341 5.657374 2.488560 8.098833 6.358162 3.793070 4.721084 4.843125 2.469837 6.173912 4.528423 1.417013 2.822475 4.460152 0.000000 7.791876 4.228207 6.038778 2.380948 8.330885 7.149414 3.775553 4.471110 5.155285 2.463016 6.231370 4.868239 2.833913 1.405430 4.991278 2.461819 0.000000 7.592038 3.752022 6.409800 1.401615 8.616647 7.097388 4.279613 5.101303 5.463994 2.838375 6.651413 5.220070 2.446082 2.432511 5.174098 1.416764 1.416377 0.000000 11.588994 5.531114 5.497805 8.438542 1.406018 1.250135 5.063937 3.902762 2.545865 5.599570 1.516212 5.735137 5.830829 6.312195 7.110541 6.740099 7.146338 7.338526 0.000000 4.104997 3.632474 2.871784 7.436310 8.942205 7.715141 3.715671 4.929672 5.463965 4.225037 6.863883 2.495067 4.227124 5.336381 1.418527 5.310446 6.242177 6.219762 7.747425 0.000000 4.108017 3.777961 3.640783 5.844122 9.252491 8.125417 3.063872 4.500241 5.502078 3.055629 6.913214 2.578581 3.481783 3.617275 1.418021 4.288127 4.411126 4.690218 8.033895 2.444661 0.000000 2.795952 4.556219 4.249664 7.820037 10.325770 9.007952 4.928933 6.240444 6.813025 5.199905 8.243724 3.808593 5.058494 6.166374 2.461714 5.893952 6.885347 6.752766 9.106317 1.409861 2.833604 0.000000 2.794415 4.682932 4.805012 6.323262 10.601943 9.371049 4.456811 5.906461 6.848096 4.302404 8.288732 3.864071 4.458945 4.750077 2.459932 4.996361 5.275434 5.375394 9.358167 2.828034 1.412643 2.463337 0.000000 1.826003 4.988097 5.024869 7.293494 11.060049 9.738483 5.200195 6.625242 7.387019 5.204356 8.849936 4.316402 5.131177 5.895784 2.813512 5.731450 6.444233 6.356940 9.810001 2.423062 2.426875 1.409324 1.407612 0.000000 6.789988 1.464954 4.989823 5.237528 7.657268 5.603823 4.239177 5.094699 4.659829 3.737951 6.050861 4.287742 2.458443 4.897725 4.217695 2.882463 5.140323 4.298365 6.265367 4.342869 4.805703 4.989463 5.410937 5.466031 0.000000 8.519046 5.230183 8.520625 1.464829 10.278399 8.482417 6.562017 7.383069 7.462611 5.145353 8.605334 7.352451 4.298334 4.887338 7.095384 2.882080 3.725826 2.456041 8.992769 7.868074 6.586440 8.134727 6.904904 7.666634 5.084912 0.000000 8.998677 4.335903 3.743337 6.135844 5.109642 4.784916 2.110769 1.106317 2.190392 2.646141 2.788475 3.322768 3.808931 2.816111 4.567890 4.793556 4.029688 4.872554 4.175585 5.779682 4.932651 7.015376 6.332477 7.224207 5.714037 7.206654 0.000000 8.595903 4.483753 2.371003 7.458691 5.068900 4.932915 2.100646 1.103821 2.182884 3.382752 2.790143 2.546101 4.438691 4.028182 4.001949 5.712696 5.386146 6.096871 4.227087 4.970753 4.750915 6.310414 6.136950 6.779784 5.870925 8.415944 1.799043 0.000000 9.203838 3.061904 4.038555 5.926542 4.097243 2.725873 2.771088 2.186764 1.104849 2.940653 2.177377 3.707198 3.105853 3.787891 4.876490 4.069176 4.601428 4.716189 2.746182 5.714158 5.593965 6.974723 6.882179 7.458288 4.059540 6.545396 2.546168 3.098071 0.000000 8.816551 3.288927 2.826932 7.275566 4.056615 3.007059 2.754232 2.168889 1.103537 3.606958 2.180506 3.034587 3.854615 4.737300 4.355536 5.119020 5.806337 5.961294 2.840842 4.910098 5.429510 6.279171 6.700211 7.034444 4.305591 7.852155 3.091361 2.507072 1.775317 0.000000 11.130365 5.542870 5.094844 7.656170 2.703229 3.103928 4.161200 2.760874 2.196952 4.695273 1.109903 5.131786 5.387346 5.033054 6.553832 6.284414 5.962618 6.529982 2.125605 7.507294 7.214629 8.858021 8.613037 9.322626 6.632407 8.518579 2.548452 3.094321 2.581038 3.106962 0.000000 10.857265 5.656055 4.264890 8.752663 2.543468 3.232382 4.215422 2.834811 2.201694 5.182518 1.106229 4.730958 5.857750 5.842698 6.230277 7.008572 6.979251 7.495720 2.137568 6.951738 7.153723 8.357223 8.529096 9.034712 6.744526 9.549234 3.193382 2.633126 3.107037 2.528735 1.767413 0.000000 7.854643 4.549290 4.806835 4.549353 7.519021 6.839146 2.679663 3.114598 4.305696 2.162347 5.232217 3.820941 3.428628 1.095854 4.310690 3.918232 2.169865 3.428370 6.482103 5.719424 3.898294 6.587504 5.076427 6.293160 5.858089 5.854930 2.527622 3.755761 4.219182 5.024221 4.917385 5.711316 0.000000 7.190424 2.747257 6.316857 2.766320 8.575856 6.640173 4.673332 5.589270 5.501317 3.457670 6.822614 5.251912 2.179219 3.914792 5.068387 1.092323 3.453315 2.185835 7.198183 5.688568 4.972003 6.143402 5.493766 6.032886 2.549658 2.563019 5.749489 6.575166 4.653912 5.647904 7.015019 7.690685 5.010542 0.000000 8.442246 5.321117 6.930141 2.565933 8.977670 7.949052 4.664579 5.233061 5.998721 3.460175 6.933085 5.779486 3.926695 2.188693 5.889618 3.443148 1.092980 2.169117 7.876492 7.177510 5.166430 7.760436 5.940251 7.195750 6.206189 4.028015 4.619324 6.090018 5.473907 6.736953 6.518929 7.664101 2.527169 4.345016 0.000000 4.974642 3.772764 2.578197 8.106228 8.458548 7.272075 3.956341 4.932915 5.240316 4.675847 6.549170 2.654663 4.634110 5.915556 2.166483 5.823631 6.897494 6.847827 7.318789 1.094268 3.429045 2.179033 3.921727 3.422415 4.400923 8.486462 5.908599 4.873485 5.588698 4.505193 7.318372 6.552811 6.287763 6.144422 7.878369 0.000000 4.958023 4.030091 3.970532 5.310808 9.061643 8.050774 2.833489 4.178927 5.341868 2.630297 6.673283 2.825021 3.373390 2.802661 2.185352 4.068313 3.617480 4.164534 7.876667 3.440935 1.093046 3.926463 2.163614 3.413567 5.187744 6.252683 4.376266 4.506516 5.396086 5.489313 6.810116 6.961924 2.945892 4.919298 4.260457 4.337383 0.000000 2.924813 5.258658 4.927133 8.713754 10.920074 9.564763 5.866201 7.109689 7.554962 6.183298 8.955319 4.678569 5.929695 7.210898 3.456242 6.739679 7.908299 7.685572 9.721792 2.184123 3.927273 1.093726 3.450740 2.179001 5.476748 8.907305 7.950334 7.131795 7.731808 6.906410 9.649424 9.027654 7.656064 6.866669 8.803451 2.526935 5.020052 0.000000 2.923370 5.454277 5.756487 6.213729 11.377726 10.163116 5.156332 6.586218 7.610976 4.815571 9.028221 4.757410 5.011573 4.971258 3.453529 5.311174 5.291819 5.442186 10.135661 3.921565 2.183933 3.451082 1.093682 2.177670 6.146387 6.837891 6.863543 6.857879 7.585087 7.572969 9.249406 9.306296 5.243944 5.818850 5.787864 5.015095 2.498889 4.348820 0.000000 6.951863 2.045367 4.861515 6.334555 7.564632 5.520470 4.620205 5.372738 4.792424 4.433574 6.117748 4.414885 3.326842 5.714279 4.397572 3.951956 6.114364 5.361757 6.220371 4.227783 5.232569 4.908255 5.812096 5.641969 1.099251 6.162742 6.143373 6.008340 4.354153 4.200215 6.850683 6.701801 6.594524 3.643967 7.196160 4.032730 5.759284 5.218941 6.662225 0.000000 6.069723 2.130546 5.532931 5.030902 8.731913 6.697181 4.760960 5.820795 5.592139 4.106106 7.035458 4.711028 2.786394 5.134600 4.282958 2.883757 5.209966 4.242390 7.334171 4.310160 4.631796 4.651106 4.964542 4.947896 1.106937 4.737791 6.390799 6.580533 5.007018 5.269668 7.565473 7.710516 6.131662 2.366320 6.231559 4.561715 5.086552 5.107470 5.608563 1.804631 0.000000 7.787330 2.131567 5.759807 4.992138 7.429487 5.250955 4.765275 5.414790 4.781087 4.114007 6.031846 5.066277 2.784833 5.122984 5.167115 2.864948 5.181903 4.211964 6.052296 5.412169 5.681777 6.085199 6.339573 6.497202 1.107076 4.697497 5.906864 6.296381 3.982140 4.566337 6.537418 6.852161 6.125736 2.342140 6.197904 5.445530 5.916869 6.579432 6.994482 1.803080 1.815033 0.000000 13.483603 7.390510 7.258275 10.144429 0.995942 2.390841 7.016874 5.793058 4.502697 7.557307 3.273962 7.631933 7.742440 8.204347 9.021362 8.566738 8.970765 9.139301 1.970541 9.573678 9.987670 10.936344 11.308346 11.712322 7.964402 10.626748 5.980653 5.976270 4.678874 4.688613 3.587557 3.486100 8.326350 8.941445 9.632361 9.045618 9.836306 11.480691 12.100583 7.820627 9.059047 7.641784 0.000000 9.062619 4.996130 8.472737 2.133498 9.654107 7.768624 6.561054 7.242420 7.096284 5.205074 8.165371 7.386627 4.225697 5.122110 7.285725 2.874176 4.097610 2.783592 8.383264 8.009245 6.982965 8.394351 7.426424 8.102862 4.707111 1.107530 7.109004 8.312018 6.099081 7.465508 8.116100 9.160816 6.129856 2.363978 4.525419 8.500848 6.704010 9.123587 7.502007 5.744306 4.526139 4.107363 9.919597 0.000000 9.261231 6.328225 9.566209 2.047909 11.150704 9.398377 7.555763 8.342098 8.451055 6.122783 9.532048 8.381513 5.364155 5.707633 8.099839 3.953755 4.428394 3.329575 9.903780 8.889561 7.495620 9.092612 7.736214 8.532113 6.161624 1.099607 8.081396 9.377108 7.521836 8.892160 9.369529 10.492877 6.597210 3.656942 4.489532 9.543926 7.104824 9.862267 7.552742 7.229994 5.778003 5.735821 11.481375 1.803741 0.000000 7.647720 5.006848 8.338758 2.133533 10.701273 8.823725 6.564339 7.557730 7.676743 5.195634 8.942577 7.161326 4.224291 5.117672 6.701070 2.869162 4.098867 2.781848 9.362946 7.329815 6.163671 7.440110 6.297598 6.934715 4.721057 1.107529 7.516352 8.539614 6.819413 7.931654 8.969742 9.832501 6.121564 2.361426 4.529330 7.987840 5.981401 8.149365 6.226778 5.765813 4.157709 4.499546 11.061685 1.811930 1.803704 0.000000 0.2234270 0.1095972 0.0853506 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= 283 284 284 286 286 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 20100 NPrTT= 102080 LenC2= 16759 LenP2D= 51441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.74D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1624.82757080567 -1624.74136419612 0.086206609551 -1625.11514896215 -0.373784766029 -1624.99895891304 0.116190049105 -1625.28123902737 -0.282280114330 -1625.33589613840 -0.054657111028 -1625.33887620155 -0.002980063153 -1625.34046083917 -0.001584637623 -1625.34058522147 -0.000124382295 -1625.34059982312 -0.000014601652 -1625.34059410662 0.000005716505 -1625.34059885854 -0.000004751925 -1625.34059655178 0.000002306762 -1625.34060009181 -0.000003540029 -1625.34060018294 -0.000000091135 -1625.34060018616 -0.000000003214 -1625.34060018661 -0.000000000451 -1625.34060018672 -0.000000000115 -1625.34060018669 0.000000000036 -1625.34060019 19 1.620459238061e+03 -8.797374291330e+03 3.060690970665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19438985e-01 -2.49120768e+00 -3.80469588e-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 46 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044975532 -0.001899414 -0.014676947 -0.016846429 0.028742133 0.001203071 -0.044904921 0.041930219 0.011466115 0.018889994 -0.015848236 0.021686009 -0.022931027 -0.001710305 0.021348456 0.008561421 0.000149647 -0.044197380 0.033923611 0.018989976 -0.010151557 -0.019141835 0.006819420 0.006001036 -0.006958975 -0.003547600 -0.011546764 -0.046299002 0.074999330 0.009816789 0.006022023 0.002553655 0.001706458 0.005036562 -0.047599007 0.000010093 0.016677660 -0.040954038 -0.024045215 0.021748486 -0.026647926 0.016605999 -0.013215520 -0.018598567 0.007128835 0.001898083 -0.006168783 -0.004349465 0.011757276 -0.005053888 0.024049554 -0.009152990 0.009261515 -0.008116873 0.020050334 0.000381772 0.026415639 0.003775773 0.000361707 -0.015475534 0.012246388 0.002178237 0.008204490 0.000788772 -0.000187043 -0.014839522 0.009351294 0.002811549 0.012314146 -0.029536427 0.000818410 0.009540978 -0.009249830 0.002292477 -0.021360919 0.009857628 -0.018121794 -0.006613381 0.000588216 -0.005514524 0.004487766 -0.001494457 0.007248540 0.003666950 0.004039969 -0.003684541 -0.004152163 0.001682837 0.003270765 -0.002429198 -0.005080970 -0.002826580 0.007306090 -0.004819025 0.003899237 0.007047486 -0.002155877 0.005017590 0.002387177 0.000139969 -0.002391632 -0.004354121 0.004013186 -0.004289752 0.002213549 -0.004999748 -0.001066649 -0.002230387 -0.001807556 0.000231142 0.005215248 0.003424997 -0.000121046 -0.005051831 0.005671338 0.000241499 0.001937737 -0.004047575 0.005253876 -0.000144121 0.007739126 -0.005113558 -0.000855324 0.001752251 -0.008796555 0.001224964 -0.006476980 -0.000574755 -0.009945059 -0.007799999 0.000887494 -0.005175854 0.003569275 -0.002788844 0.004310516 -0.001262856 0.005164849 -0.007583536 0.074999330 0.015833598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1625.38960455719 -1625.38961585581 -0.000011298614 -1625.38961583264 0.000000023162 -1625.38961589958 -0.000000066939 -1625.38961593088 -0.000000031301 -1625.38961593295 -0.000000002064 -1625.38961593316 -0.000000000216 -1625.38961593325 -0.000000000086 -1625.38961593337 -0.000000000122 -1625.38961593 9 1.618548423413e+03 -8.682338252060e+03 3.004424220810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703127 -18.810429 -18.806459 -18.804872 -18.768536 -18.729090 -14.035705 -10.039603 -9.997489 -9.982323 -9.979919 -9.970471 -9.962228 -9.961095 -9.949876 -9.931860 -9.924725 -9.922024 -9.921266 -9.921263 -9.921023 -9.920681 -9.919443 -9.916709 -9.911268 -9.895701 -9.182159 -7.007829 -6.994292 -6.993855 -1.016523 -0.984913 -0.980584 -0.943386 -0.936595 -0.860385 -0.810623 -0.783538 -0.763705 -0.731511 -0.704222 -0.693706 -0.691318 -0.685508 -0.664098 -0.653710 -0.632511 -0.589600 -0.566954 -0.564449 -0.559636 -0.548359 -0.525849 -0.515488 -0.498254 -0.486588 -0.469410 -0.455382 -0.443725 -0.438504 -0.432430 -0.429802 -0.426605 -0.422171 -0.417380 -0.415411 -0.408088 -0.401641 -0.395293 -0.389298 -0.385867 -0.385634 -0.377657 -0.368185 -0.358709 -0.352393 -0.351049 -0.341532 -0.338162 -0.334656 -0.332594 -0.322147 -0.319541 -0.314139 -0.313350 -0.304139 -0.294239 -0.288507 -0.284048 -0.276726 -0.272333 -0.268609 -0.240020 -0.234586 -0.227961 -0.223948 -0.217374 -0.197653 -0.187329 -0.071370 -0.052243 -0.051683 -0.042911 -0.036865 -0.014389 0.003112 0.028128 0.032506 0.037654 0.073372 0.079595 0.083254 0.084721 0.085273 0.093887 0.098154 0.102705 0.116937 0.126172 0.128607 0.138596 0.141992 0.146924 0.147524 0.149785 0.152542 0.155358 0.157483 0.163739 0.167168 0.168355 0.170284 0.175595 0.180610 0.184431 0.188810 0.198457 0.204647 0.210427 0.213557 0.216661 0.223159 0.227652 0.234951 0.244338 0.249759 0.256762 0.267041 0.269684 0.270502 0.273115 0.279572 0.281241 0.285321 0.291151 0.295413 0.299853 0.300920 0.307541 0.319086 0.327563 0.331744 0.339390 0.342245 0.343377 0.347590 0.361365 0.361949 0.363657 0.372495 0.374956 0.383630 0.387630 0.391430 0.392364 0.404658 0.408798 0.412140 0.416789 0.423018 0.424591 0.431622 0.434368 0.436074 0.450541 0.452210 0.454063 0.466924 0.471308 0.480895 0.484754 0.491367 0.495503 0.508241 0.513994 0.525065 0.537077 0.556032 0.560469 0.565754 0.578715 0.596189 0.607978 0.615176 0.618765 0.631087 0.637321 0.639844 0.646892 0.653751 0.668667 0.677254 0.686545 0.695045 0.704774 0.723145 0.730106 0.744993 0.756361 0.770830 0.776650 0.781348 0.798703 0.800039 0.805178 0.823472 0.839352 0.847974 0.860145 0.869319 0.876465 0.880052 0.895286 0.905240 0.910775 0.923197 0.941396 0.949245 0.960249 0.970868 0.980808 0.994523 1.009150 1.013688 1.019877 1.033804 1.047480 1.055733 1.060144 1.069408 1.078840 1.086485 1.088187 1.102276 1.104376 1.118283 1.149712 1.158947 1.169347 1.182008 1.195741 1.217960 1.221488 1.255311 1.259328 1.299065 1.315355 1.383191 1.406738 1.457789 1.462572 1.484150 1.560690 1.601968 1.678712 1.720341 1.772165 1.860495 5.874801 5.906127 5.910330 8.805833 22.268940 22.322768 22.390962 22.489325 22.498689 22.510474 22.536022 22.551098 22.567681 22.582945 22.587978 22.628927 22.656109 22.659198 22.682573 22.694580 22.711420 22.774682 22.779092 31.572045 41.450555 41.521891 41.535442 41.569803 41.595120 217.707265 137.016894 29.116208 29.115945 29.116344 29.117223 29.117391 22.045438 15.957959 15.956445 15.955134 15.956646 15.956612 15.958272 15.958129 15.954927 15.957789 15.953523 15.954574 15.954559 15.954381 15.953070 15.954196 15.955898 15.954358 15.954326 15.957172 21.398066 20.479152 20.497392 20.497552 2.510950 2.517238 2.545245 2.409185 2.858656 2.080282 1.899820 1.635275 2.245854 1.475280 1.721814 1.723134 1.624466 1.921994 1.606730 1.701953 1.740563 1.720940 1.675837 1.556664 1.605178 1.714070 1.635189 1.402138 1.370511 1.532774 1.548067 1.510844 1.491704 1.259050 1.500797 1.578711 1.211617 1.199117 1.608189 1.195326 1.907546 1.377249 1.524917 1.266118 1.401921 1.386933 1.488355 1.509548 1.359212 1.626602 1.394369 1.725424 1.519539 1.834571 1.588500 1.809034 1.399905 1.528974 1.550435 2.096845 1.193999 2.241397 1.825106 2.389806 1.650274 2.314472 1.158527 2.436990 1.790042 1.847123 1.716128 2.321170 1.882442 1.755465 1.505783 2.192312 1.520274 1.736743 2.657762 2.032614 1.960392 1.899920 1.574297 1.248224 1.643952 1.276909 1.428682 1.611141 1.654250 1.282447 1.253698 1.560636 1.155524 1.267090 1.307449 1.390145 1.523449 1.470613 2.342031 1.265023 1.610073 1.692788 1.369230 1.559878 1.479303 1.907061 1.610519 1.436286 1.466023 1.618414 1.031476 1.294921 1.443182 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0.75958 0.97364 0.89554 0.03756 0.19838 0.14665 1.17426 0.81425 0.72486 0.61656 0.83325 0.94065 0.89790 0.02788 0.19594 0.12608 1.17426 0.81400 0.74733 0.38695 0.86226 0.81563 0.92484 0.16947 -0.03884 -0.13219 1.17423 0.81420 0.72515 0.64488 0.87243 0.92723 0.89218 0.07362 0.21008 0.14885 1.17452 0.81394 0.78939 0.26550 0.90037 0.82304 0.76480 0.10969 0.07750 0.18188 1.17444 0.81374 0.77129 0.34981 0.82822 0.88794 0.81614 0.14897 0.02582 -0.09387 1.17438 0.81402 0.75157 0.53674 0.78582 0.90269 0.92843 0.22362 0.09411 0.13794 1.17435 0.81387 0.75590 0.44515 0.89675 0.82724 0.88062 -0.11313 0.12380 -0.10801 1.17421 0.81404 0.73646 0.55384 0.85382 0.89147 0.92509 0.28629 0.13391 0.12674 1.17431 0.81412 0.74505 0.55689 0.82321 0.89739 0.91883 0.22066 0.09339 0.13097 1.17448 0.81393 0.77526 0.33804 0.79664 0.76763 0.96058 0.15528 -0.00206 -0.10939 1.17473 0.81393 0.81126 0.24705 0.81825 0.75250 0.83665 0.08138 0.16594 0.12419 1.17441 0.81398 0.75596 0.56315 0.93476 0.79399 0.87516 0.11100 0.19108 0.15273 1.17439 0.81394 0.75503 0.55159 0.90896 0.80167 0.89797 -0.01486 0.20846 0.21454 1.17437 0.81408 0.75194 0.52944 0.90490 0.81963 0.89574 -0.04702 0.20510 0.17387 1.17437 0.81408 0.75189 0.52317 0.93645 0.81247 0.87121 0.11411 0.17616 0.05533 1.17453 0.81397 0.75291 0.64840 0.76530 0.85626 0.90304 -0.04270 0.17742 0.05412 1.17435 0.81429 0.74848 0.69355 0.96451 0.93540 0.73582 0.18424 0.19139 0.09197 1.17435 0.81432 0.74837 0.68943 0.95480 0.90078 0.78022 0.18651 0.18389 0.10521 0.51605 0.27203 0.50943 0.24384 0.51155 0.25933 0.51021 0.23221 0.50545 0.24987 0.50600 0.23128 0.51384 0.23165 0.51405 0.22786 0.51079 0.23363 0.51066 0.21646 0.51502 0.22226 0.51157 0.23207 0.51160 0.23219 0.51202 0.23540 0.51133 0.26498 0.51148 0.26386 0.47351 0.15107 0.51170 0.26686 0.51251 0.23661 0.51164 0.26611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061395 -0.266154 -0.274755 -0.259172 -0.417119 -0.231937 -0.237513 -0.393576 -0.351613 0.276278 -0.482848 0.099371 0.277502 -0.349318 0.303471 -0.495869 -0.374824 0.329618 0.174142 -0.366224 -0.311687 -0.222069 -0.229241 -0.103242 -0.533998 -0.537872 0.211921 0.246728 0.229124 0.257580 0.244681 0.262729 0.254517 0.258091 0.255581 0.272885 0.262722 0.256364 0.256207 0.252575 0.223686 0.224664 0.375424 0.221437 0.250885 0.222243 0.00000 -1.18622637e-01 -2.01008092e+00 -2.85636860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3015 -5.1091 -0.7260 5.1692 -161.5904 -160.3127 -145.0075 -8.1550 -3.8494 6.8181 -5.9535 -4.6759 10.6294 -8.1550 -3.8494 6.8181 -268.5566 -131.8003 40.1332 -0.0522 -53.9130 32.5788 -19.6984 -2.4871 -37.0738 23.2109 -8857.6526 -4553.9780 -1507.7494 -627.9360 841.9007 -728.9292 498.0456 474.9149 327.4122 -2476.7219 -1961.0956 -1034.2814 129.3189 74.0975 -180.7111 0 -1625.3896159 5.296E-9 1.151E-5 -4.4262965,-3.4763861,7.9026826,-6.0630536,-2.8619483,5.0690757 C01 [X(C19H20Cl1N1O5)] -0.1186226 -2.0100809 -0.2856369 @ -0.000019434 -0.000003624 0.000013313 0.000020610 -0.000004475 -0.000003843 -0.000018755 0.000030133 -0.000023879 -0.000012333 -0.000001413 -0.000008068 -0.000001750 -0.000008663 -0.000008351 -0.000001923 0.000018934 -0.000005776 -0.000035814 0.000033162 0.000002247 0.000026698 -0.000006619 -0.000001507 -0.000009372 0.000000809 -0.000001526 0.000000999 -0.000009648 0.000019466 0.000017801 -0.000021187 -0.000016803 0.000034442 -0.000040796 0.000010129 -0.000010879 -0.000016919 -0.000007769 0.000003325 -0.000015378 -0.000005754 -0.000011438 -0.000003111 0.000030148 0.000007377 -0.000000384 0.000008221 -0.000005218 0.000014008 0.000000757 0.000009332 0.000001637 -0.000000707 -0.000002926 -0.000024700 0.000014496 0.000011780 0.000014162 -0.000013566 0.000007575 0.000004014 -0.000014753 -0.000004718 -0.000009354 0.000008237 -0.000011144 0.000000044 0.000004732 0.000023602 0.000006799 -0.000015231 -0.000008774 0.000003642 0.000005574 0.000004922 0.000013605 0.000018593 0.000000857 -0.000000944 -0.000003232 -0.000005976 -0.000002740 -0.000005182 -0.000003130 0.000000666 -0.000000489 0.000007553 -0.000003632 -0.000002550 -0.000015055 0.000015658 -0.000003033 0.000000039 0.000008913 -0.000007979 -0.000005001 0.000008843 -0.000002334 -0.000001823 -0.000003670 0.000000167 0.000001195 -0.000001081 0.000000430 -0.000006559 -0.000001673 0.000002654 0.000004536 0.000006182 0.000000242 -0.000005939 0.000001350 0.000000796 0.000000719 0.000002573 0.000001855 0.000003561 -0.000003897 0.000000195 0.000001276 -0.000001237 0.000001887 0.000005340 -0.000003803 0.000001527 0.000001939 0.000000563 -0.000002773 0.000002062 -0.000000678 0.000003056 0.000001888 0.000002394 0.000004375 -0.000001464 0.000001534 0.000002009 357.65999999999974 AuxInfo=1/0/N:26,25,9,11,20,21,22,23,17,14,8,16,15,24,18,10,13,19,12,1,7,5,6,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46ClOO1OOO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s3s7;s2s10;s10;s12;s13;s14;s4s16s17;s5s6s11;s15;s15;s20;s21;s1s22s23;s2;s4;s8;s8;s9;s9;s11;s11;s14;s16;s17;s20;s21;s22;s23;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035380 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.65999999999974 0 1 AuxInfo=1/0/N:26,25,9,11,20,21,22,23,17,14,8,16,15,24,18,10,13,19,12,1,7,5,6,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46ClOO1OOO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s3s7;s2s10;s10;s12;s13;s14;s4s16s17;s5s6s11;s15;s15;s20;s21;s1s22s23;s2;s4;s8;s8;s9;s9;s11;s11;s14;s16;s17;s20;s21;s22;s23;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10981.inp" -scrdir="/scratch/" chk=000035380-Freq.chk nprocshared=8 mem=31GB #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 000035380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000046 0.101104 0.025417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.9760313719 308 716 308 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.65999999999974 AuxInfo=1/0/N:26,25,9,11,20,21,22,23,17,14,8,16,15,24,18,10,13,19,12,1,7,5,6,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46ClOO1OOO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s3s7;s2s10;s10;s12;s13;s14;s4s16s17;s5s6s11;s15;s15;s20;s21;s1s22s23;s2;s4;s8;s8;s9;s9;s11;s11;s14;s16;s17;s20;s21;s22;s23;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.562292 0.000000 6.808422 3.778190 0.000000 8.308145 4.965154 7.803739 0.000000 12.855509 6.922964 6.504746 9.685027 0.000000 11.457003 5.135495 5.827611 8.120825 2.320774 0.000000 6.997580 2.774964 2.326364 5.677659 6.244811 5.322894 0.000000 8.437947 3.703387 2.733446 6.451195 4.946163 4.430915 1.489526 0.000000 9.186658 3.521698 3.324331 6.751889 3.773423 2.915173 2.521091 1.544689 0.000000 6.877731 2.389059 3.643278 4.237101 6.867440 5.652129 1.441908 2.498602 3.213522 0.000000 10.662884 5.016470 4.422308 7.855939 2.407183 2.483288 3.874132 2.540570 1.539422 4.583654 0.000000 6.142026 2.955037 1.273630 6.604063 6.883646 5.953174 1.401933 2.462373 3.278134 2.512813 4.620371 0.000000 6.683424 1.396919 4.254806 3.758738 7.199409 5.571045 2.496987 3.509992 3.685911 1.425752 5.133285 3.169360 0.000000 7.442978 3.684187 4.752185 3.675724 7.478403 6.470605 2.477743 3.184944 4.101633 1.414139 5.221913 3.637073 2.440228 0.000000 4.639493 3.133425 2.411185 6.455311 8.316130 7.187316 2.508316 3.854873 4.649344 2.987038 6.068658 1.506257 3.319718 3.993465 0.000000 7.045255 2.481342 5.657373 2.488561 8.098833 6.358162 3.793070 4.721084 4.843124 2.469837 6.173912 4.528423 1.417013 2.822474 4.460152 0.000000 7.791876 4.228207 6.038778 2.380948 8.330886 7.149414 3.775552 4.471110 5.155285 2.463015 6.231369 4.868239 2.833912 1.405430 4.991278 2.461819 0.000000 7.592038 3.752023 6.409799 1.401616 8.616647 7.097388 4.279612 5.101303 5.463993 2.838374 6.651412 5.220070 2.446082 2.432511 5.174098 1.416764 1.416377 0.000000 11.588995 5.531114 5.497806 8.438543 1.406018 1.250135 5.063937 3.902763 2.545865 5.599570 1.516212 5.735137 5.830830 6.312195 7.110541 6.740099 7.146338 7.338526 0.000000 4.104997 3.632473 2.871785 7.436310 8.942205 7.715141 3.715672 4.929672 5.463966 4.225037 6.863883 2.495068 4.227124 5.336381 1.418527 5.310446 6.242177 6.219762 7.747426 0.000000 4.108018 3.777961 3.640782 5.844122 9.252491 8.125417 3.063872 4.500241 5.502077 3.055629 6.913213 2.578582 3.481783 3.617275 1.418021 4.288127 4.411126 4.690218 8.033896 2.444661 0.000000 2.795952 4.556219 4.249664 7.820037 10.325771 9.007952 4.928933 6.240444 6.813024 5.199904 8.243724 3.808593 5.058494 6.166374 2.461713 5.893951 6.885346 6.752765 9.106318 1.409861 2.833604 0.000000 2.794415 4.682932 4.805011 6.323262 10.601943 9.371048 4.456811 5.906460 6.848095 4.302404 8.288732 3.864071 4.458945 4.750076 2.459931 4.996361 5.275433 5.375393 9.358167 2.828034 1.412643 2.463336 0.000000 1.826003 4.988097 5.024868 7.293494 11.060049 9.738483 5.200194 6.625242 7.387018 5.204356 8.849936 4.316402 5.131176 5.895784 2.813512 5.731450 6.444233 6.356940 9.810001 2.423061 2.426875 1.409322 1.407612 0.000000 6.789988 1.464953 4.989822 5.237529 7.657268 5.603823 4.239177 5.094698 4.659828 3.737951 6.050860 4.287743 2.458443 4.897725 4.217695 2.882462 5.140323 4.298365 6.265367 4.342869 4.805703 4.989463 5.410937 5.466030 0.000000 8.519046 5.230183 8.520625 1.464829 10.278400 8.482417 6.562017 7.383069 7.462610 5.145352 8.605334 7.352452 4.298334 4.887337 7.095383 2.882081 3.725826 2.456041 8.992770 7.868074 6.586440 8.134726 6.904903 7.666634 5.084912 0.000000 8.998677 4.335903 3.743337 6.135844 5.109642 4.784915 2.110769 1.106318 2.190392 2.646140 2.788474 3.322768 3.808930 2.816111 4.567891 4.793556 4.029688 4.872554 4.175585 5.779683 4.932651 7.015376 6.332476 7.224207 5.714037 7.206653 0.000000 8.595903 4.483753 2.371003 7.458691 5.068900 4.932915 2.100645 1.103820 2.182885 3.382752 2.790142 2.546100 4.438690 4.028182 4.001949 5.712695 5.386146 6.096871 4.227087 4.970753 4.750915 6.310414 6.136950 6.779784 5.870925 8.415944 1.799043 0.000000 9.203838 3.061904 4.038555 5.926542 4.097243 2.725873 2.771088 2.186764 1.104848 2.940653 2.177377 3.707198 3.105852 3.787890 4.876490 4.069175 4.601427 4.716189 2.746182 5.714159 5.593965 6.974723 6.882178 7.458287 4.059540 6.545395 2.546168 3.098071 0.000000 8.816552 3.288927 2.826933 7.275567 4.056615 3.007058 2.754232 2.168890 1.103537 3.606958 2.180506 3.034588 3.854616 4.737300 4.355537 5.119020 5.806337 5.961294 2.840842 4.910099 5.429511 6.279171 6.700211 7.034444 4.305591 7.852155 3.091362 2.507072 1.775317 0.000000 11.130365 5.542870 5.094843 7.656170 2.703229 3.103927 4.161200 2.760874 2.196952 4.695272 1.109902 5.131785 5.387346 5.033053 6.553832 6.284414 5.962618 6.529981 2.125605 7.507294 7.214628 8.858020 8.613036 9.322625 6.632406 8.518579 2.548452 3.094321 2.581037 3.106961 0.000000 10.857265 5.656056 4.264891 8.752664 2.543468 3.232381 4.215422 2.834811 2.201695 5.182518 1.106228 4.730957 5.857750 5.842698 6.230278 7.008571 6.979251 7.495720 2.137568 6.951739 7.153723 8.357223 8.529096 9.034712 6.744525 9.549234 3.193382 2.633127 3.107037 2.528735 1.767413 0.000000 7.854642 4.549290 4.806834 4.549353 7.519022 6.839146 2.679663 3.114598 4.305696 2.162347 5.232217 3.820941 3.428628 1.095854 4.310689 3.918232 2.169866 3.428370 6.482103 5.719424 3.898293 6.587503 5.076426 6.293160 5.858088 5.854930 2.527622 3.755760 4.219182 5.024221 4.917386 5.711316 0.000000 7.190424 2.747257 6.316857 2.766321 8.575856 6.640173 4.673331 5.589270 5.501316 3.457670 6.822614 5.251912 2.179219 3.914791 5.068386 1.092323 3.453315 2.185835 7.198183 5.688567 4.972003 6.143401 5.493765 6.032885 2.549658 2.563019 5.749489 6.575166 4.653912 5.647904 7.015019 7.690685 5.010541 0.000000 8.442246 5.321117 6.930140 2.565933 8.977670 7.949052 4.664579 5.233061 5.998720 3.460175 6.933084 5.779485 3.926695 2.188692 5.889617 3.443148 1.092980 2.169117 7.876492 7.177510 5.166430 7.760435 5.940250 7.195749 6.206189 4.028015 4.619323 6.090017 5.473906 6.736953 6.518929 7.664100 2.527169 4.345016 0.000000 4.974642 3.772764 2.578198 8.106229 8.458549 7.272075 3.956342 4.932916 5.240317 4.675848 6.549170 2.654663 4.634111 5.915557 2.166483 5.823631 6.897494 6.847827 7.318790 1.094268 3.429045 2.179033 3.921726 3.422415 4.400923 8.486462 5.908600 4.873485 5.588699 4.505194 7.318372 6.552811 6.287763 6.144422 7.878369 0.000000 4.958024 4.030092 3.970531 5.310808 9.061643 8.050773 2.833489 4.178926 5.341867 2.630297 6.673282 2.825022 3.373390 2.802661 2.185352 4.068313 3.617479 4.164534 7.876668 3.440935 1.093046 3.926463 2.163614 3.413567 5.187744 6.252682 4.376266 4.506516 5.396085 5.489314 6.810115 6.961924 2.945892 4.919298 4.260456 4.337384 0.000000 2.924814 5.258657 4.927133 8.713754 10.920073 9.564762 5.866201 7.109688 7.554961 6.183298 8.955318 4.678569 5.929695 7.210897 3.456242 6.739679 7.908299 7.685572 9.721792 2.184122 3.927272 1.093727 3.450740 2.179001 5.476747 8.907304 7.950334 7.131794 7.731807 6.906410 9.649423 9.027654 7.656063 6.866668 8.803450 2.526934 5.020052 0.000000 2.923370 5.454277 5.756487 6.213729 11.377726 10.163116 5.156332 6.586218 7.610976 4.815571 9.028221 4.757410 5.011573 4.971259 3.453529 5.311174 5.291819 5.442186 10.135661 3.921565 2.183933 3.451081 1.093683 2.177670 6.146387 6.837891 6.863543 6.857879 7.585087 7.572970 9.249406 9.306296 5.243943 5.818850 5.787863 5.015095 2.498889 4.348820 0.000000 6.951863 2.045366 4.861515 6.334555 7.564632 5.520470 4.620204 5.372738 4.792423 4.433573 6.117748 4.414885 3.326841 5.714278 4.397572 3.951956 6.114363 5.361756 6.220372 4.227783 5.232568 4.908255 5.812095 5.641968 1.099250 6.162741 6.143373 6.008339 4.354153 4.200216 6.850683 6.701802 6.594523 3.643966 7.196159 4.032731 5.759284 5.218940 6.662225 0.000000 6.069723 2.130546 5.532930 5.030903 8.731913 6.697181 4.760960 5.820795 5.592138 4.106105 7.035457 4.711028 2.786394 5.134599 4.282957 2.883757 5.209966 4.242390 7.334171 4.310159 4.631795 4.651105 4.964541 4.947896 1.106937 4.737791 6.390799 6.580533 5.007018 5.269667 7.565472 7.710515 6.131661 2.366320 6.231559 4.561715 5.086552 5.107469 5.608563 1.804630 0.000000 7.787330 2.131568 5.759807 4.992138 7.429488 5.250956 4.765275 5.414790 4.781086 4.114007 6.031847 5.066278 2.784833 5.122984 5.167115 2.864948 5.181903 4.211964 6.052296 5.412169 5.681777 6.085199 6.339573 6.497202 1.107076 4.697497 5.906864 6.296381 3.982140 4.566337 6.537418 6.852162 6.125735 2.342139 6.197904 5.445531 5.916869 6.579431 6.994482 1.803079 1.815033 0.000000 13.483603 7.390510 7.258276 10.144430 0.995942 2.390841 7.016874 5.793059 4.502697 7.557307 3.273963 7.631933 7.742440 8.204347 9.021362 8.566737 8.970765 9.139301 1.970541 9.573678 9.987670 10.936344 11.308346 11.712322 7.964402 10.626748 5.980654 5.976270 4.678874 4.688613 3.587558 3.486100 8.326350 8.941445 9.632361 9.045618 9.836306 11.480691 12.100583 7.820627 9.059046 7.641785 0.000000 9.062619 4.996130 8.472737 2.133498 9.654107 7.768625 6.561054 7.242420 7.096283 5.205074 8.165371 7.386627 4.225697 5.122109 7.285725 2.874176 4.097610 2.783592 8.383264 8.009245 6.982965 8.394350 7.426423 8.102862 4.707111 1.107530 7.109004 8.312018 6.099081 7.465508 8.116100 9.160816 6.129856 2.363979 4.525419 8.500848 6.704009 9.123587 7.502006 5.744305 4.526139 4.107363 9.919598 0.000000 9.261231 6.328225 9.566209 2.047909 11.150704 9.398378 7.555763 8.342098 8.451054 6.122783 9.532048 8.381514 5.364155 5.707632 8.099839 3.953755 4.428394 3.329576 9.903781 8.889561 7.495620 9.092611 7.736213 8.532113 6.161624 1.099607 8.081395 9.377108 7.521836 8.892160 9.369529 10.492877 6.597210 3.656943 4.489532 9.543926 7.104824 9.862267 7.552742 7.229994 5.778004 5.735820 11.481375 1.803741 0.000000 7.647720 5.006848 8.338758 2.133534 10.701273 8.823725 6.564339 7.557730 7.676742 5.195634 8.942577 7.161326 4.224291 5.117672 6.701070 2.869162 4.098866 2.781848 9.362946 7.329815 6.163672 7.440110 6.297598 6.934715 4.721056 1.107528 7.516351 8.539613 6.819413 7.931654 8.969742 9.832501 6.121564 2.361426 4.529330 7.987841 5.981401 8.149365 6.226778 5.765812 4.157709 4.499545 11.061685 1.811929 1.803704 0.000000 C19H20ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.65999999999974 AuxInfo=1/0/N:26,25,9,11,20,21,22,23,17,14,8,16,15,24,18,10,13,19,12,1,7,5,6,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46ClOO1OOO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s3s7;s2s10;s10;s12;s13;s14;s4s16s17;s5s6s11;s15;s15;s20;s21;s1s22s23;s2;s4;s8;s8;s9;s9;s11;s11;s14;s16;s17;s20;s21;s22;s23;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234270 0.1095972 0.0853506 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= 20100 NPrTT= 102080 LenC2= 16759 LenP2D= 51441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.74D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1624.90558461986 -1624.08942196137 0.816162658488 -1624.86937902284 -0.779957061474 -1625.33601563222 -0.466636609381 -1625.35484980251 -0.018834170290 -1625.38564593684 -0.030796134329 -1625.38840071281 -0.002754775968 -1625.38944425919 -0.001043546384 -1625.38956231109 -0.000118051895 -1625.38958070017 -0.000018389077 -1625.38963557999 -0.000054879823 -1625.38962541608 0.000010163905 -1625.38963720976 -0.000011793674 -1625.38963743061 -0.000000220851 -1625.38963756687 -0.000000136260 -1625.38963759925 -0.000000032382 -1625.38963760031 -0.000000001057 -1625.38963760036 -0.000000000055 -1625.38963760042 -0.000000000057 -1625.38963760 19 1.618548354408e+03 -8.682338625391e+03 3.004424602011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297205. IVT= 308054 IEndB= 308054 NGot= 4160749568 MDV= 3028204024 LenX= 3028204024 LenY= 3028108719 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= 47586 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147002826. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.05D+02 9.83D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.49D+02 2.69D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 6.82D-01 1.76D-01. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 6.65D-04 3.19D-03. 103 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.19D-07 2.90D-05. 13 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.50D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.18D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.892 11.901 250.278 18.330 -15.336 200.624 431.203 56.930 485.657 50.743 -58.657 409.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4688.800S Fri May 5 17:00:07 2017 -100.70313 -18.81043 -18.80646 -18.80487 -18.76854 -18.72909 -14.03573 -10.03960 -9.99750 -9.98232 -9.97991 -9.97047 -9.96223 -9.96109 -9.94987 -9.93186 -9.92473 -9.92202 -9.92127 -9.92125 -9.92102 -9.92068 -9.91944 -9.91671 -9.91126 -9.89570 -9.18216 -7.00783 -6.99429 -6.99386 -1.01652 -0.98491 -0.98058 -0.94339 -0.93659 -0.86039 -0.81062 -0.78353 -0.76370 -0.73151 -0.70422 -0.69370 -0.69132 -0.68551 -0.66410 -0.65371 -0.63251 -0.58960 -0.56695 -0.56445 -0.55963 -0.54836 -0.52585 -0.51548 -0.49825 -0.48659 -0.46941 -0.45538 -0.44372 -0.43850 -0.43243 -0.42980 -0.42660 -0.42217 -0.41738 -0.41541 -0.40809 -0.40164 -0.39529 -0.38930 -0.38587 -0.38563 -0.37765 -0.36818 -0.35870 -0.35239 -0.35105 -0.34153 -0.33816 -0.33465 -0.33259 -0.32215 -0.31954 -0.31414 -0.31335 -0.30414 -0.29424 -0.28850 -0.28405 -0.27672 -0.27233 -0.26861 -0.24002 -0.23458 -0.22796 -0.22395 -0.21737 -0.19765 -0.18733 -0.07137 -0.05224 -0.05168 -0.04290 -0.03686 -0.01438 0.00311 0.02813 0.03250 0.03766 0.07337 0.07960 0.08325 0.08474 0.08528 0.09389 0.09815 0.10271 0.11694 0.12616 0.12861 0.13860 0.14200 0.14693 0.14753 0.14979 0.15255 0.15536 0.15749 0.16375 0.16717 0.16836 0.17028 0.17560 0.18062 0.18443 0.18881 0.19848 0.20463 0.21044 0.21356 0.21666 0.22317 0.22766 0.23496 0.24434 0.24977 0.25675 0.26703 0.26969 0.27053 0.27315 0.27958 0.28126 0.28535 0.29118 0.29543 0.29987 0.30093 0.30757 0.31909 0.32761 0.33175 0.33943 0.34227 0.34338 0.34761 0.36140 0.36198 0.36363 0.37252 0.37502 0.38366 0.38765 0.39144 0.39239 0.40466 0.40881 0.41215 0.41678 0.42301 0.42458 0.43163 0.43436 0.43610 0.45054 0.45223 0.45405 0.46693 0.47131 0.48092 0.48480 0.49141 0.49551 0.50825 0.51401 0.52506 0.53707 0.55604 0.56037 0.56574 0.57871 0.59623 0.60798 0.61518 0.61878 0.63107 0.63731 0.63985 0.64683 0.65378 0.66868 0.67724 0.68655 0.69506 0.70479 0.72315 0.73011 0.74500 0.75637 0.77083 0.77665 0.78137 0.79869 0.80006 0.80520 0.82345 0.83936 0.84798 0.86014 0.86932 0.87645 0.88002 0.89528 0.90523 0.91076 0.92320 0.94140 0.94925 0.96027 0.97087 0.98082 0.99452 1.00914 1.01370 1.01988 1.03380 1.04747 1.05575 1.06016 1.06942 1.07886 1.08649 1.08820 1.10229 1.10438 1.11830 1.14973 1.15897 1.16931 1.18199 1.19571 1.21794 1.22151 1.25529 1.25931 1.29906 1.31536 1.38319 1.40672 1.45781 1.46257 1.48417 1.56071 1.60197 1.67873 1.72036 1.77218 1.86047 5.87480 5.90615 5.91032 8.80584 22.26894 22.32277 22.39096 22.48932 22.49869 22.51048 22.53603 22.55110 22.56768 22.58294 22.58799 22.62893 22.65611 22.65920 22.68258 22.69458 22.71143 22.77468 22.77910 31.57203 41.45055 41.52189 41.53545 41.56981 41.59512 217.70726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061405 -0.266080 -0.274769 -0.259166 -0.417144 -0.231969 -0.237448 -0.393467 -0.351683 0.275884 -0.482832 0.099477 0.277638 -0.349326 0.303158 -0.495723 -0.374860 0.329524 0.174222 -0.365860 -0.311570 -0.222108 -0.229233 -0.103215 -0.533786 -0.537896 0.211931 0.246687 0.229122 0.257631 0.244662 0.262726 0.254496 0.258077 0.255587 0.272715 0.262667 0.256366 0.256201 0.252493 0.223655 0.224627 0.375414 0.221434 0.250885 0.222261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O N C C C C C C C C C C C C C C C C C C C -0.061405 -0.266080 -0.274769 -0.259166 -0.041730 -0.231969 -0.237448 0.065151 0.135069 0.275884 0.024556 0.099477 0.277638 -0.094829 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