Gaussian 09 GINC-KIMIK2034 CBGUSER 000209590 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.61559999999986 0 1 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4758.inp" -scrdir="/scratch/" chk=000209590.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 5 32 6 8 28 7 11 31 6 7 19 20 21 22 23 9 24 25 10 26 27 13 29 30 12 14 15 16 33 34 35 17 36 18 37 38 39 40 18 41 1.728 1.4306 0.9857 1.4925 1.4979 1.0271 1.4897 1.4245 1.0303 1.5463 1.5443 1.1158 1.1132 1.112 1.1158 1.113 1.5367 1.1116 1.1127 1.5344 1.1068 1.1089 1.5267 1.1079 1.108 1.427 1.4093 1.3968 1.4945 1.0961 1.0963 1.0961 1.395 1.0909 1.3975 1.0905 1.1006 1.0988 1.0998 1.3929 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 7 7 11 2 2 2 6 6 7 3 3 3 5 5 20 4 4 4 5 5 22 3 3 3 9 9 24 8 8 8 10 10 26 9 9 9 13 13 29 4 4 12 11 11 15 10 10 10 33 33 34 11 11 17 12 12 18 12 12 12 38 38 39 14 14 18 1 1 15 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 32 8 28 28 11 31 31 6 7 19 7 19 19 5 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 13 29 30 29 30 30 12 14 14 15 16 16 33 34 35 34 35 35 17 36 36 18 37 37 38 39 40 39 40 40 18 41 41 15 17 17 110.4481 111.4723 109.3053 109.4154 117.9557 109.8447 113.8365 107.6584 110.2959 102.3688 115.0791 110.9189 109.7474 109.9351 109.0602 114.0636 109.4177 108.608 105.6095 109.7208 110.3587 111.7457 108.2272 109.5726 107.1223 109.2089 113.0621 107.7555 110.1745 109.9796 106.5823 111.0809 110.435 109.6851 109.8909 110.0499 105.5556 111.5472 110.0188 109.9381 109.6618 109.6315 105.8857 119.673 120.5965 119.4715 119.2183 121.3234 119.4565 111.1697 111.6758 111.7268 107.3389 107.3486 107.3396 120.8824 119.7588 119.3539 119.7982 120.3309 119.8708 111.0349 112.327 112.0063 106.7393 107.9018 106.5327 118.7324 120.4913 120.7762 118.9087 119.1956 121.8957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 8 8 8 28 28 28 6 6 6 28 28 28 11 11 11 31 31 31 7 7 31 31 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 29 29 29 30 30 30 4 4 14 14 4 4 12 12 11 11 16 16 11 11 11 15 15 15 11 11 36 36 12 12 37 37 14 14 41 41 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 5 20 21 5 20 21 9 24 25 9 24 25 5 22 23 5 22 23 12 14 12 14 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 10 26 27 10 26 27 10 26 27 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 18 37 18 37 38 39 40 38 39 40 18 41 18 41 1 17 1 17 1 15 1 15 -76.3322 49.9673 166.7047 -175.9723 -56.0076 61.772 62.9446 -177.0908 -59.3112 -174.9893 -51.9458 65.5721 -53.9704 69.073 -173.4091 156.2016 37.0298 -82.0548 -71.1156 169.7126 50.628 151.6692 -34.2083 20.7772 -165.1004 173.1566 53.4093 -61.4083 49.7283 -70.0189 175.1635 -75.5994 164.6534 49.8357 -72.6901 47.7835 164.2746 49.3264 169.8 -73.7089 175.2598 -64.2666 52.2245 -175.7286 62.0799 -53.8483 59.5245 -62.6671 -178.5953 -57.6757 -179.8673 64.2045 -179.7927 -57.8633 58.3721 -57.2857 64.6437 -179.1209 58.5398 -179.5307 -63.2954 -179.7248 -59.8682 60.3718 58.1399 177.9965 -61.7635 -57.7126 62.144 -177.616 173.7516 -5.7617 -0.4375 -179.9508 -173.8162 5.3799 0.318 179.5142 0.3734 -179.7637 179.896 -0.2412 68.8085 -171.7508 -51.8977 -110.7037 8.737 128.5901 -0.1296 179.7671 -179.329 0.5677 179.7406 -0.1897 -0.1228 179.9468 -179.8672 0.063 0.2365 -179.8333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61871 LenC2= 10643 LenP2D= 33154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00176 0.00284 0.00311 0.00384 0.00412 0.00417 0.00502 0.00689 0.00963 0.01291 0.01495 0.01504 0.01833 0.01868 0.02020 0.02061 0.02099 0.02128 0.02152 0.02155 0.02170 0.03460 0.03515 0.03826 0.03971 0.04091 0.04503 0.04791 0.04826 0.05009 0.05388 0.05504 0.05530 0.05552 0.06013 0.07136 0.07202 0.08001 0.08331 0.08359 0.09008 0.09106 0.09507 0.11603 0.12208 0.12225 0.12642 0.12734 0.13095 0.14620 0.15373 0.15970 0.15995 0.16000 0.16001 0.16005 0.16022 0.16052 0.16079 0.16236 0.17938 0.20205 0.21286 0.21673 0.21903 0.21992 0.22314 0.22566 0.22974 0.24243 0.24757 0.24991 0.25068 0.26530 0.26864 0.28896 0.29216 0.29741 0.30171 0.31049 0.32006 0.32167 0.32238 0.32329 0.32408 0.32430 0.32604 0.32721 0.32765 0.32821 0.32830 0.32977 0.33029 0.33625 0.33752 0.33840 0.34052 0.34111 0.34148 0.34370 0.34598 0.34814 0.34936 0.35426 0.39283 0.40213 0.40894 0.41900 0.42952 0.43421 0.43683 0.45871 0.46058 0.46898 0.48936 0.51326 RFO step: Lambda=-2.27222437D-08. 1 2 3 0.00093335 0.00000124 0.00000000 0.00000042 0.00000027 0.00000027 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 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 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 3.46214 2.78558 1.87795 2.80703 2.80827 1.94906 2.77328 2.65597 1.94844 2.93671 2.92687 2.08777 2.09390 2.10563 2.08300 2.10386 2.91040 2.11304 2.09491 2.92144 2.09966 2.09424 2.91709 2.09581 2.09573 2.71919 2.69184 2.66741 2.86729 2.08849 2.09038 2.09062 2.66770 2.06697 2.66170 2.06894 2.09479 2.08331 2.09719 2.65357 2.06732 1.87010 1.99195 1.94800 1.92515 2.17740 1.91572 2.05117 1.89656 1.93540 1.80651 1.99205 1.93213 1.89236 1.97372 1.86980 1.98033 1.88095 1.89487 1.85796 1.93163 1.93474 1.94410 1.86182 1.91753 1.87133 1.94265 1.95650 1.87999 1.91022 1.91276 1.85931 1.96900 1.90981 1.90178 1.90343 1.91774 1.85884 1.96713 1.90858 1.90594 1.91185 1.91125 1.85576 2.06600 2.14324 2.07367 2.08362 2.09730 2.10224 1.94392 1.93825 1.93803 1.88135 1.88096 1.87859 2.11591 2.10578 2.06148 2.10113 2.08767 2.09439 1.94436 1.93862 1.95423 1.88176 1.86712 1.87394 2.07625 2.10008 2.10684 2.08051 2.08690 2.11576 -1.24776 0.95520 2.98112 -3.11850 -1.04868 0.99662 0.96725 3.03706 -1.20082 3.13697 -1.00014 1.03976 -0.93684 1.20924 -3.03405 2.63803 0.57577 -1.50643 -1.06412 -3.12638 1.07460 2.92166 -0.24556 0.37954 -2.78768 2.78543 0.72209 -1.28372 0.61567 -1.44766 2.82972 -1.52506 2.69479 0.68899 -1.40981 0.69639 2.71924 0.73901 2.84522 -1.41512 2.90128 -1.27570 0.74714 -3.13137 1.02951 -0.99653 0.97943 -1.14287 3.11428 -1.05363 3.10725 1.08122 -3.12908 -0.99816 1.02583 -1.00318 1.12774 -3.13145 1.02824 -3.12402 -1.10002 -3.13530 -1.03822 1.05144 1.01881 3.11590 -1.07763 -1.01004 1.08705 -3.10648 3.11211 -0.02326 -0.00490 -3.14026 -3.10613 0.03904 0.00972 -3.12829 -0.00154 -3.14075 3.13381 -0.00540 1.03807 3.13623 -1.05207 -2.09722 0.00093 2.09582 -0.00793 3.13983 3.13018 -0.00526 3.14031 0.00344 -0.00367 -3.14055 -3.13559 0.00127 -0.00018 3.13667 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00018 -0.00015 -0.00017 -0.00019 -0.00017 -0.00019 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00022 -0.00008 0.00002 0.00017 0.00009 0.00006 -0.00001 -0.00007 0.00009 0.00016 -0.00009 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00006 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 -0.00009 -0.00025 -0.00002 -0.00010 0.00000 -0.00028 0.00013 -0.00003 -0.00005 0.00011 0.00001 0.00000 -0.00003 0.00016 -0.00011 -0.00012 -0.00004 0.00008 0.00003 -0.00008 0.00002 -0.00001 0.00008 0.00004 -0.00003 0.00008 -0.00006 -0.00004 0.00000 -0.00002 0.00004 -0.00010 0.00004 0.00005 0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00007 -0.00003 -0.00004 0.00006 0.00006 -0.00012 -0.00088 -0.00092 -0.00092 0.00024 0.00021 0.00011 0.00060 0.00057 0.00047 0.00015 0.00016 0.00015 -0.00016 -0.00015 -0.00016 0.00012 0.00007 0.00011 -0.00012 -0.00017 -0.00014 -0.00002 0.00002 0.00036 0.00040 -0.00163 -0.00156 -0.00161 -0.00155 -0.00148 -0.00153 -0.00153 -0.00145 -0.00150 0.00080 0.00082 0.00084 0.00072 0.00074 0.00077 0.00071 0.00073 0.00076 0.00006 0.00008 0.00002 0.00009 0.00011 0.00005 0.00005 0.00007 0.00000 -0.00017 -0.00015 -0.00019 -0.00018 -0.00015 -0.00020 -0.00015 -0.00013 -0.00017 -0.00017 -0.00018 -0.00015 -0.00017 -0.00018 -0.00016 -0.00017 -0.00018 -0.00016 0.00009 0.00003 0.00005 0.00000 -0.00008 -0.00006 -0.00005 -0.00002 -0.00003 -0.00001 0.00003 0.00005 -0.00029 -0.00029 -0.00025 -0.00035 -0.00035 -0.00031 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 3.46193 2.78550 1.87797 2.80720 2.80836 1.94912 2.77326 2.65590 1.94853 2.93687 2.92677 2.08777 2.09385 2.10561 2.08302 2.10385 2.91038 2.11304 2.09490 2.92145 2.09966 2.09425 2.91705 2.09581 2.09574 2.71923 2.69185 2.66737 2.86726 2.08850 2.09040 2.09063 2.66768 2.06698 2.66175 2.06897 2.09481 2.08332 2.09721 2.65361 2.06735 1.87000 1.99170 1.94798 1.92505 2.17740 1.91544 2.05130 1.89652 1.93534 1.80662 1.99206 1.93212 1.89234 1.97388 1.86969 1.98021 1.88091 1.89495 1.85799 1.93155 1.93476 1.94409 1.86189 1.91757 1.87130 1.94273 1.95644 1.87995 1.91022 1.91275 1.85936 1.96890 1.90984 1.90182 1.90345 1.91774 1.85886 1.96719 1.90855 1.90590 1.91185 1.91125 1.85576 2.06603 2.14323 2.07365 2.08361 2.09728 2.10228 1.94391 1.93828 1.93804 1.88134 1.88095 1.87858 2.11591 2.10577 2.06150 2.10121 2.08763 2.09433 1.94438 1.93863 1.95423 1.88175 1.86708 1.87397 2.07632 2.10005 2.10681 2.08057 2.08697 2.11563 -1.24864 0.95427 2.98020 -3.11826 -1.04847 0.99673 0.96785 3.03763 -1.20035 3.13713 -0.99998 1.03991 -0.93700 1.20908 -3.03421 2.63816 0.57585 -1.50632 -1.06424 -3.12655 1.07446 2.92164 -0.24554 0.37990 -2.78729 2.78379 0.72052 -1.28533 0.61412 -1.44914 2.82819 -1.52658 2.69334 0.68749 -1.40901 0.69721 2.72008 0.73973 2.84596 -1.41435 2.90199 -1.27497 0.74790 -3.13131 1.02959 -0.99651 0.97952 -1.14276 3.11432 -1.05358 3.10732 1.08122 -3.12925 -0.99831 1.02565 -1.00336 1.12758 -3.13164 1.02809 -3.12415 -1.10020 -3.13547 -1.03839 1.05129 1.01863 3.11571 -1.07779 -1.01021 1.08687 -3.10663 3.11220 -0.02323 -0.00484 -3.14026 -3.10621 0.03898 0.00968 -3.12832 -0.00156 -3.14076 3.13384 -0.00535 1.03778 3.13594 -1.05232 -2.09757 0.00058 2.09551 -0.00792 3.13984 3.13017 -0.00526 3.14031 0.00343 -0.00369 -3.14058 -3.13558 0.00128 -0.00018 3.13668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003765 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.898866e-08 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 5 32 6 8 28 7 11 31 6 7 19 20 21 22 23 9 24 25 10 26 27 13 29 30 12 14 15 16 33 34 35 17 36 18 37 38 39 40 18 41 1.8321 1.4741 0.9938 1.4854 1.4861 1.0314 1.4676 1.4055 1.0311 1.554 1.5488 1.1048 1.108 1.1142 1.1023 1.1133 1.5401 1.1182 1.1086 1.546 1.1111 1.1082 1.5437 1.1091 1.109 1.4389 1.4245 1.4115 1.5173 1.1052 1.1062 1.1063 1.4117 1.0938 1.4085 1.0948 1.1085 1.1024 1.1098 1.4042 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 8 7 7 11 2 2 2 6 6 7 3 3 3 5 5 20 4 4 4 5 5 22 3 3 3 9 9 24 8 8 8 10 10 26 9 9 9 13 13 29 4 4 12 11 11 15 10 10 10 33 33 34 11 11 17 12 12 18 12 12 12 38 38 39 14 14 18 1 1 15 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 32 8 28 28 11 31 31 6 7 19 7 19 19 5 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 13 29 30 29 30 30 12 14 14 15 16 16 33 34 35 34 35 35 17 36 36 18 37 37 38 39 40 39 40 40 18 41 41 15 17 17 107.1486 114.1301 111.6123 110.3031 124.7558 109.7624 117.5235 108.6646 110.89 103.5053 114.1359 110.7027 108.4245 113.086 107.1317 113.4644 107.7704 108.5683 106.4531 110.6744 110.8524 111.3889 106.6743 109.8662 107.2196 111.3059 112.0992 107.7156 109.4478 109.5932 106.5308 112.8152 109.4238 108.9638 109.0586 109.8787 106.5037 112.7083 109.3534 109.2021 109.5408 109.5064 106.3274 118.3733 122.7985 118.8123 119.3829 120.1667 120.4495 111.3785 111.0538 111.0407 107.7934 107.771 107.635 121.2328 120.6525 118.1143 120.3856 119.6147 119.9995 111.4037 111.0748 111.9691 107.817 106.9779 107.3689 118.9602 120.3255 120.7133 119.2047 119.5708 121.2239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 8 8 8 28 28 28 6 6 6 28 28 28 11 11 11 31 31 31 7 7 31 31 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 29 29 29 30 30 30 4 4 14 14 4 4 12 12 11 11 16 16 11 11 11 15 15 15 11 11 36 36 12 12 37 37 14 14 41 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 19 5 20 21 5 20 21 9 24 25 9 24 25 5 22 23 5 22 23 12 14 12 14 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 10 26 27 10 26 27 10 26 27 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 18 37 18 37 38 39 40 38 39 40 18 41 18 41 1 17 1 17 1 15 1 -71.4915 54.7287 170.8057 -178.677 -60.0852 57.1022 55.4191 174.0109 -68.8017 179.7353 -57.3038 59.5737 -53.6767 69.2842 -173.8383 151.1483 32.9895 -86.3122 -60.9695 -179.1283 61.57 167.399 -14.0695 21.746 -159.7225 159.5931 41.3725 -73.5515 35.2755 -82.9451 162.1309 -87.3792 154.4002 39.4762 -80.7762 39.9005 155.801 42.3423 163.019 -81.0805 166.231 -73.0923 42.8082 -179.4145 58.9866 -57.0967 56.1172 -65.4817 178.435 -60.3686 178.0325 61.9492 -179.2832 -57.1906 58.776 -57.4779 64.6147 -179.4187 58.9141 -178.9934 -63.0268 -179.6397 -59.4854 60.2432 58.3735 178.5277 -61.7436 -57.8709 62.2834 -177.988 178.3107 -1.3325 -0.2805 -179.9237 -177.9682 2.2368 0.5572 -179.2378 -0.088 -179.9517 179.5541 -0.3096 59.4772 179.6926 -60.2791 -120.1621 0.0533 120.0816 -0.4542 179.8988 179.3459 -0.3012 179.9263 0.1969 -0.2105 -179.94 -179.656 0.0725 -0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.226289 0.000000 9.026534 3.717679 0.000000 5.936002 3.019116 3.274786 0.000000 8.159983 1.430645 2.488465 2.481217 0.000000 8.876103 2.404182 1.492476 2.944644 1.546350 0.000000 6.805831 2.442187 2.954792 1.489658 1.544291 2.607766 0.000000 9.893883 4.868236 1.497944 4.338514 3.833279 2.471446 4.347954 0.000000 10.403795 6.165054 2.473823 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74380 1.22406 0.97416 1.01017 1.08399 0.92467 1.78591 1.80044 1.80288 0.22818 0.22754 0.22737 0.71492 0.89390 0.92463 0.59032 0.91418 0.96470 1.13228 0.85954 0.94189 0.89545 1.19342 1.11161 1.16056 0.39447 0.38855 0.35271 1.15947 0.83086 0.83974 0.79654 1.06962 1.02299 0.92163 0.30192 0.24846 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0.73374 0.91395 0.92532 0.91209 0.20906 0.24846 0.20120 1.17434 0.81406 0.75031 0.51740 0.93168 0.84647 0.85590 0.11249 0.10890 0.14374 1.17433 0.81400 0.74985 0.60517 0.80192 0.89332 0.91499 -0.04079 0.11916 0.12843 0.51552 0.26915 0.51250 0.27605 0.51374 0.25350 0.51110 0.26286 0.51052 0.26972 0.51534 0.29517 0.51463 0.28339 0.51450 0.30128 0.51133 0.27830 0.50978 0.24678 0.51444 0.29086 0.51422 0.29069 0.49708 0.19112 0.48478 0.16939 0.51511 0.26396 0.51461 0.27069 0.51479 0.27214 0.51850 0.25730 0.51568 0.22823 0.50990 0.24985 0.51260 0.24563 0.51213 0.26149 0.51486 0.23406 4.8645 0.9914 -0.2637 4.9715 -126.0399 -128.3780 -111.4863 4.6375 -0.6913 -2.6858 -4.0719 -6.4099 10.4818 4.6375 -0.6913 -2.6858 215.2967 57.4717 26.5696 16.1267 -36.3737 28.8233 25.5056 -4.3224 -12.2580 8.4125 -10136.6409 -2356.2899 -668.7651 107.0007 11.4291 18.4955 393.6783 98.6559 302.7434 -1977.4363 -1683.4291 -439.6562 44.7874 38.7258 -14.4571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.61559999999986 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.460568 0.000000 8.755718 3.767960 0.000000 6.066808 3.145966 2.927244 0.000000 8.352304 1.474067 2.536099 2.481447 0.000000 8.903368 2.460514 1.485415 2.884614 1.554040 0.000000 7.038703 2.489965 2.895397 1.467554 1.548831 2.604291 0.000000 9.562060 4.926471 1.486073 4.093262 3.880991 2.493936 4.333735 0.000000 9.707884 6.230019 2.498716 4.798434 5.032338 3.850288 5.135817 1.540118 0.000000 10.758785 7.484610 3.882405 6.165074 6.398359 5.063728 6.611384 2.570688 1.545959 0.000000 4.662310 4.199469 4.222011 1.405478 3.780492 4.273078 2.545740 5.256861 5.751232 7.047845 0.000000 4.127151 5.301724 4.766277 2.442958 4.895856 5.023318 3.820626 5.463907 5.764337 6.854417 1.438936 0.000000 11.198283 8.786410 5.070751 7.138173 7.603470 6.392232 7.611560 3.948205 2.572037 1.543656 7.862982 7.556825 0.000000 4.117324 4.626638 5.345429 2.484638 4.393274 5.258039 3.028060 6.523164 7.014103 8.373268 1.424462 2.464814 9.136355 0.000000 2.803331 6.463768 6.163517 3.730868 6.174303 6.413306 4.998740 6.833149 7.021369 8.038009 2.460905 1.411532 8.602611 2.818067 0.000000 5.338421 5.568390 4.258261 2.870448 5.054571 4.704649 4.309705 4.562041 4.781852 5.657042 2.562626 1.517307 6.387731 3.859184 2.542717 0.000000 2.804912 5.931971 6.626879 3.770485 5.793834 6.604480 4.436978 7.708537 8.080755 9.366298 2.471297 2.850459 10.017918 1.411685 2.450768 4.367741 0.000000 1.832088 6.720798 6.955468 4.234941 6.539297 7.079253 5.236478 7.824376 8.067273 9.202247 2.830251 2.446959 9.763768 2.425764 1.408509 3.838590 1.404209 0.000000 9.160314 2.038163 3.031853 3.408416 1.104802 2.202168 2.168202 4.364044 5.440336 6.819679 4.656986 5.850816 7.977079 5.095460 7.098991 6.055099 6.501381 7.365378 0.000000 8.540668 2.537791 2.098544 2.830491 2.166538 1.108043 3.020459 2.716865 4.130191 5.178099 4.079745 4.627900 6.568262 5.171788 5.992918 4.183334 6.426076 6.756210 3.059318 0.000000 9.992255 2.810317 2.183136 3.979224 2.181603 1.114250 3.523908 2.795105 4.228259 5.269367 5.367292 6.122303 6.664958 6.295621 7.510787 5.737359 7.657577 8.170008 2.405386 1.780081 0.000000 6.798483 2.548715 3.979042 2.126119 2.143273 3.499065 1.102279 5.418207 6.235326 7.712294 2.735114 4.154030 8.697048 2.683178 5.127736 4.939598 4.048047 5.077408 2.544197 3.831637 4.309846 0.000000 7.376931 3.411683 2.876062 2.141236 2.193236 3.035472 1.113312 4.321609 4.856668 6.392898 3.067347 4.255989 7.237462 3.479756 5.393346 4.700854 4.819408 5.615483 2.401332 3.690404 3.874465 1.783552 0.000000 10.614272 5.191725 2.170026 4.965026 4.237016 2.777389 4.993195 1.118173 2.183811 2.788654 6.215458 6.508191 4.228231 7.432593 7.892612 5.619223 8.672350 8.856041 4.535235 3.099625 2.613317 6.037173 4.983703 0.000000 9.232466 4.952591 2.107122 4.057738 4.155892 2.722316 4.593490 1.108581 2.178530 2.820730 5.105431 5.112194 4.256678 6.455609 6.449694 4.037419 7.559458 7.539857 4.843964 2.473167 3.109913 5.633948 4.805222 1.784562 0.000000 10.169483 6.475568 2.742316 5.160681 5.149034 4.138842 5.231634 2.178217 1.111092 2.178600 6.154997 6.340578 2.792148 7.294901 7.587464 5.543971 8.404617 8.516684 5.345960 4.671638 4.424294 6.303983 4.741850 2.549479 3.095291 0.000000 8.762000 6.306202 2.719096 4.338023 5.110634 4.116899 4.895602 2.170126 1.108226 2.187072 5.078224 4.938571 2.815183 6.346255 6.113806 3.962620 7.300338 7.184158 5.639140 4.288872 4.738901 5.963122 4.606525 3.095800 2.514311 1.778281 0.000000 9.155827 4.148173 1.031400 3.391440 2.744281 2.097339 3.004496 2.082276 2.669697 4.127818 4.653373 5.330898 5.138201 5.619990 6.683964 4.974885 6.923601 7.363984 2.886765 2.977223 2.566467 4.041800 2.627164 2.535463 2.973226 2.474057 2.956555 0.000000 11.689129 7.643486 4.174904 6.757161 6.600374 5.192715 7.039952 2.793567 2.180912 1.109054 7.771639 7.699033 2.181313 9.080158 8.942982 6.530270 10.155713 10.078356 6.908913 5.375895 5.160227 8.136964 6.835075 2.548095 3.144733 2.537158 3.099580 4.353799 0.000000 10.494268 7.522652 4.174422 6.166300 6.589034 5.195792 6.808349 2.803632 2.178923 1.109015 6.962135 6.602791 2.180840 8.348699 7.740343 5.265047 9.272528 8.989038 7.155201 5.070623 5.454172 7.890686 6.752159 3.112287 2.598231 3.093271 2.534905 4.654939 1.775235 0.000000 6.592173 3.571491 2.189989 1.031070 2.694534 2.523334 2.059144 3.171521 3.817041 5.147830 2.092321 2.621362 6.138380 3.371225 4.018608 2.483909 4.551273 4.788592 3.616327 2.446918 3.630095 2.979790 2.448790 4.126232 3.118841 4.275835 3.356394 2.801317 5.768659 5.138399 0.000000 7.769668 0.993768 3.915276 2.784718 2.006063 2.703584 2.605393 4.977255 6.261615 7.465619 3.667832 4.639050 8.766090 4.173098 5.752290 4.914108 5.392003 6.060119 2.858445 2.391122 3.258472 2.667597 3.671648 5.377240 4.803083 6.653892 6.218807 4.478154 7.721290 7.372519 3.258748 0.000000 12.036818 9.667580 6.010430 8.107871 8.544529 7.254309 8.626079 4.766208 3.535070 2.201834 8.818878 8.427647 1.105179 10.124759 9.436283 7.170480 10.976646 10.650852 8.931631 7.355817 7.449922 9.717595 8.298995 4.910272 4.947163 3.810454 3.828228 6.134138 2.528663 2.524942 7.091922 9.623125 0.000000 10.426664 8.891110 5.229112 6.886669 7.705299 6.603673 7.501770 4.274410 2.836394 2.198496 7.432575 6.990932 1.106183 8.682008 7.919318 5.840725 9.444954 9.089349 8.162629 6.716272 7.044834 8.554716 7.120429 4.798905 4.477583 3.149428 2.627993 5.337358 3.108167 2.548931 5.911701 8.786101 1.786683 0.000000 11.640641 8.998505 5.234215 7.428894 7.720042 6.605172 7.719794 4.270770 2.842177 2.198423 8.205671 8.045105 1.106306 9.397685 9.109804 7.012918 10.324395 10.179520 7.951620 6.954116 6.821641 8.789857 7.206332 4.453437 4.819030 2.608113 3.184335 5.081011 2.545817 3.107710 6.475321 9.086528 1.786528 1.785790 0.000000 4.959972 4.244828 5.429486 2.754265 4.062872 5.195434 2.730447 6.750401 7.331958 8.769869 2.194124 3.465020 9.580602 1.093795 3.911567 4.752228 2.155109 3.406951 4.582503 5.270265 6.144852 2.042754 3.151010 7.562376 6.807038 7.491002 6.777965 5.572210 9.387770 8.841546 3.737235 3.979583 10.603032 9.212757 9.747643 0.000000 2.923273 7.353038 6.785976 4.611892 7.057551 7.125454 5.956273 7.261510 7.332543 8.180829 3.454397 2.172200 8.647455 3.912859 1.094837 2.744721 3.438175 2.173621 8.016681 6.624140 8.206990 6.167432 6.326809 8.335718 6.782134 7.980472 6.376355 7.359501 9.137434 7.782306 4.729352 6.598627 9.395887 7.888383 9.239657 5.006263 0.000000 6.025233 4.999384 3.978701 2.841781 4.664289 4.165980 4.234326 4.199719 4.729018 5.539376 2.881722 2.181430 6.493014 4.220792 3.280640 1.108515 4.881320 4.489214 5.725430 3.444115 5.122268 4.890386 4.810914 5.156395 3.496494 5.583858 4.118305 4.848477 6.287833 5.047729 2.411662 4.283638 7.220721 6.104858 7.173183 5.002442 3.518780 0.000000 5.246207 6.610324 5.218381 3.959185 6.145820 5.722154 5.403286 5.319180 5.369092 6.019067 3.481120 2.172690 6.598538 4.637264 2.635788 1.102439 4.871068 4.041863 7.151833 5.137032 6.717438 5.997390 5.763458 6.366330 4.701079 6.195124 4.490166 5.940019 6.955793 5.500067 3.572725 5.906022 7.274422 5.940155 7.319340 5.618046 2.372828 1.786625 0.000000 6.034317 5.667064 3.624527 2.877695 4.883614 4.391445 4.154625 3.838706 3.819562 4.751271 2.896452 2.189462 5.398213 4.235032 3.287305 1.109784 4.896556 4.501169 5.785034 4.072351 5.402442 4.951459 4.313066 4.943077 3.489893 4.532018 2.918843 4.240965 5.671152 4.494804 2.204621 5.176133 6.242932 4.844293 5.962315 5.013833 3.520016 1.782940 1.782543 0.000000 2.940489 6.501141 7.509240 4.659790 6.450036 7.417832 5.096934 8.666309 9.051569 10.377208 3.461198 3.944432 11.012193 2.179259 3.442941 5.461710 1.093979 2.176643 7.050290 7.298760 8.432964 4.515994 5.433485 9.600080 8.566386 9.308149 8.288849 7.730688 11.149074 10.323160 5.509624 6.027269 11.990738 10.439777 11.268165 2.479569 4.341405 5.955627 5.943920 5.970877 0.000000 0.4576327 0.1513469 0.1192428 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 61871 LenC2= 10788 LenP2D= 33659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.51D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1190.59143037721 -1190.70635666013 -0.114926282924 -1190.97221149218 -0.265854832051 -1190.97255802471 -0.000346532523 -1190.98265026972 -0.010092245016 -1190.98333220767 -0.000681937947 -1190.98337525579 -0.000043048120 -1190.98337938078 -0.000004124993 -1190.98367342612 -0.000294045341 -1190.98367377637 -0.000000350242 -1190.98367376823 0.000000008140 -1190.98367394334 -0.000000175115 -1190.98367394875 -0.000000005411 -1190.98367394917 -0.000000000415 -1190.98367394925 -0.000000000083 -1190.98367394919 0.000000000058 -1190.98367395 16 1.186486901549e+03 -5.580754717410e+03 1.809880524713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91384872e+00 3.90054408e-01 -1.03731294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044550633 0.016792973 -0.003561901 -0.010475914 -0.028570496 -0.003584485 0.003278710 -0.008321338 -0.018056615 0.000325607 0.006158203 0.012698773 0.004339919 0.002527380 0.005501368 -0.003076338 0.008674300 0.006336969 0.004768184 -0.000543391 0.003141445 -0.009677320 0.006388008 0.008882562 -0.002341591 -0.001185659 -0.005782425 0.001602076 -0.000031536 -0.000806985 0.008874936 -0.006211219 -0.008252340 0.001584709 -0.000426079 0.002015113 0.004205594 0.004117381 -0.002921143 0.002832116 -0.004933361 0.004995388 -0.001677941 0.001323407 0.000537548 0.006536879 0.002145464 -0.006688869 -0.001833884 -0.003603655 0.005409793 0.020242677 -0.007033305 0.000308562 -0.000171259 0.007393219 -0.003382744 -0.000365394 0.002112511 0.004056147 0.001223345 -0.000919568 0.001367694 0.009647953 0.001759002 -0.006220631 -0.001259824 0.000450354 -0.002453462 0.002509719 -0.002595062 0.000802731 0.001062427 0.000105767 0.002534375 0.002210734 -0.002121988 0.001176057 -0.000696839 -0.001340307 -0.001798292 0.001749002 0.001457592 0.004986474 0.000366193 -0.001007785 0.000545457 -0.001356225 -0.000115579 0.000092975 -0.001119557 -0.002112064 0.000257645 -0.002177588 0.004752828 -0.003874118 0.004241957 0.003032890 -0.003989878 -0.005218955 0.003789596 0.001158573 0.003184251 -0.001939906 0.005582213 -0.003023133 -0.000945564 0.000479864 -0.000177606 0.002136973 -0.001723541 0.003824783 -0.003192683 -0.003143546 -0.002625029 0.001703701 -0.000356156 0.005689780 0.001044126 0.002176642 -0.002476523 -0.000715132 0.001552761 0.044550633 0.006856405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.99727204554 -1190.99729215936 -0.000020113823 -1190.99729213935 0.000000020013 -1190.99729222987 -0.000000090522 -1190.99729224791 -0.000000018041 -1190.99729225121 -0.000000003301 -1190.99729225134 -0.000000000134 -1190.99729225138 -0.000000000039 -1190.99729225 8 1.185902014404e+03 -5.592199116799e+03 1.815907608029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.684828 -18.761586 -14.004836 -14.004207 -9.962079 -9.943950 -9.943806 -9.935855 -9.933751 -9.932769 -9.912976 -9.905867 -9.904730 -9.903619 -9.902522 -9.900439 -9.898246 -9.889635 -9.163848 -6.989496 -6.975823 -6.975753 -0.932351 -0.854220 -0.837617 -0.788335 -0.744928 -0.726496 -0.699759 -0.693567 -0.660641 -0.641666 -0.623962 -0.610586 -0.567901 -0.558807 -0.533976 -0.528790 -0.520082 -0.482072 -0.454367 -0.452549 -0.438063 -0.428923 -0.420989 -0.410026 -0.407132 -0.394506 -0.387934 -0.382660 -0.378490 -0.375324 -0.368779 -0.367087 -0.350450 -0.344838 -0.331734 -0.330524 -0.328189 -0.318359 -0.315557 -0.304014 -0.302880 -0.300246 -0.292060 -0.290156 -0.277143 -0.252531 -0.240525 -0.224441 -0.219074 -0.195904 -0.164092 -0.033622 -0.017638 0.000417 0.031339 0.045487 0.059957 0.073979 0.083866 0.091758 0.099254 0.105027 0.108997 0.114014 0.114922 0.118205 0.123335 0.133348 0.136511 0.144313 0.148721 0.150108 0.156256 0.159903 0.163507 0.167935 0.169116 0.172983 0.174734 0.177503 0.187927 0.191132 0.197625 0.202730 0.212447 0.217591 0.222926 0.225090 0.241872 0.246400 0.251907 0.260944 0.264191 0.269518 0.275955 0.290543 0.293101 0.298968 0.301688 0.311597 0.315343 0.320639 0.331857 0.335596 0.343541 0.351768 0.361213 0.361619 0.369379 0.378912 0.380862 0.389631 0.391966 0.396437 0.400044 0.401783 0.415092 0.421032 0.425947 0.431756 0.436724 0.458283 0.469182 0.476677 0.480389 0.484580 0.500207 0.513554 0.522612 0.525178 0.538706 0.570242 0.588711 0.623024 0.629487 0.639493 0.650811 0.668867 0.695861 0.702053 0.710763 0.745465 0.752670 0.762989 0.789416 0.799663 0.823954 0.837207 0.861640 0.870561 0.884086 0.898097 0.912933 0.919299 0.924075 0.935065 0.972696 0.981192 0.990167 0.994951 1.001868 1.007049 1.021124 1.023819 1.041804 1.061265 1.072264 1.078009 1.086612 1.089780 1.097695 1.101887 1.121690 1.131262 1.152214 1.166102 1.174687 1.204366 1.220061 1.235413 1.239909 1.267432 1.327000 1.345962 1.412645 1.432052 1.449082 1.532947 1.601070 1.711497 5.893130 5.924452 5.927723 8.825510 22.290169 22.470047 22.517844 22.534543 22.574019 22.588141 22.590921 22.625631 22.638712 22.643912 22.660773 22.669343 22.711109 22.790038 31.498754 31.564428 41.501058 217.727198 137.016926 29.118512 22.045981 22.049151 15.959900 15.956242 15.956555 15.957520 15.957805 15.958983 15.955565 15.955043 15.954296 15.957801 15.958996 15.954918 15.955925 15.957705 21.398094 20.479257 20.497566 20.497297 2.474502 1.809188 1.781313 1.944236 2.175790 1.419910 1.652843 1.631613 1.631702 1.737324 1.535570 1.564771 1.466070 1.432729 1.406222 1.410259 1.583057 1.240015 1.186755 1.423441 1.247629 1.024894 1.252882 1.693510 1.265428 1.371128 1.261959 1.317330 0.980679 1.193448 1.166193 1.266573 1.272652 1.200434 1.290521 1.247478 1.242337 1.549221 1.330342 1.449462 1.488470 1.232853 1.614244 1.046014 1.940862 2.371682 1.945419 2.194813 1.162481 1.666897 1.655819 1.388881 1.622037 2.622632 1.319100 1.447107 1.132794 1.111868 1.192817 1.139903 1.467827 1.494116 1.232032 1.457177 1.314197 1.280917 1.398630 1.273412 1.188862 1.298613 1.248524 1.088805 1.365620 1.259340 1.388009 1.314814 1.175551 1.034260 1.173725 1.237369 1.298236 1.227602 1.331185 1.317766 1.425925 1.562913 1.557760 1.562832 1.301132 1.487828 1.210395 1.567652 1.704803 1.350633 1.739651 1.313695 1.534103 1.583615 1.414860 1.312617 1.660438 1.522714 1.670055 1.493994 1.641813 2.054287 1.802543 1.803129 1.377952 2.033078 1.750036 2.067062 1.814071 2.088871 2.084581 1.843406 1.926324 1.950253 2.053053 2.051465 2.149965 2.262664 2.537451 2.079725 1.784349 1.976752 2.234734 1.999163 1.954740 2.349589 2.021179 2.218433 2.187894 2.619391 2.873369 2.241282 2.418415 3.025685 2.392672 2.935388 2.474243 2.622911 2.198294 2.477354 2.445532 2.950881 2.653579 3.052856 2.678469 2.911454 3.019712 2.831956 2.848331 2.953298 2.935483 2.979011 2.998171 2.903104 3.016979 2.735458 2.931085 2.844227 2.607888 2.945682 2.824141 2.819430 2.616978 2.735152 2.641989 2.728983 2.770052 2.614826 2.789655 3.049325 2.907921 2.866823 2.590316 2.724948 2.778731 2.834665 2.754304 2.668182 2.851461 2.870045 2.822841 3.100624 2.965677 3.799723 3.700016 4.812050 16.520247 16.516264 16.581296 34.860167 57.410147 57.411633 57.415453 57.411391 57.400306 57.404699 57.403949 57.385498 57.390452 57.381531 57.376881 57.397301 57.394480 57.383202 80.072054 80.070561 105.849870 561.920031 1.185902014404D+03 PT4388.500S 2017-11-12T02:50:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.035821 -0.430482 -0.310098 -0.419826 -0.091501 -0.442954 -0.419685 -0.351411 -0.371129 -0.344053 0.297931 0.352358 -0.701557 -0.344322 -0.387822 -0.854676 -0.255275 -0.160379 0.215333 0.211450 0.232759 0.226035 0.219761 0.189491 0.201974 0.184218 0.210366 0.243436 0.194695 0.195081 0.311798 0.345825 0.220931 0.214698 0.213068 0.224194 0.256089 0.240257 0.241779 0.226379 0.251086 0.00000 -9.94395 -9.94381 -9.93585 -9.93375 -9.93277 -9.91298 -9.90587 -9.90473 -9.90362 -9.90252 -9.90044 -9.89825 -9.88964 -9.16385 -6.98950 -6.97582 -6.97575 -0.93235 -0.85422 -0.83762 -0.78833 -0.74493 -0.72650 -0.69976 -0.69357 -0.66064 -0.64167 -0.62396 -0.61059 -0.56790 -0.55881 -0.53398 -0.52879 -0.52008 -0.48207 -0.45437 -0.45255 -0.43806 -0.42892 -0.42099 -0.41003 -0.40713 -0.39451 -0.38793 -0.38266 -0.37849 -0.37532 -0.36878 -0.36709 -0.35045 -0.34484 -0.33173 -0.33052 -0.32819 -0.31836 -0.31556 -0.30401 -0.30288 -0.30025 -0.29206 -0.29016 -0.27714 -0.25253 -0.24052 -0.22444 -0.21907 -0.19590 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0.03582 0.13273 0.40023 2.01803 1.37078 -0.13850 -1.31320 -0.22613 1.34735 -0.62047 -0.37135 -0.04502 0.43722 -0.75689 -0.40255 0.18767 0.12524 0.01448 -0.44211 0.22252 0.27978 0.10618 -0.34081 -0.26702 -0.80470 -0.06516 0.15656 0.42554 0.58980 0.58428 1.27564 2.84713 1.64707 0.32732 -0.38789 0.18045 -0.28847 -0.48646 -0.14459 0.00768 0.10826 -0.28171 -0.97223 -0.29649 -0.15834 -0.13613 -0.27127 0.25843 0.19480 -0.28319 0.29320 -0.16327 -0.30434 -0.51687 0.17891 -1.51714 0.43015 -0.86649 0.53073 -0.25771 1.18863 0.72542 0.44934 0.09764 -0.04392 -0.31885 -0.06491 -0.53002 0.99018 0.43386 -0.12789 -0.98248 0.12545 -0.24053 -0.25717 -0.11279 -0.16951 0.57198 3.16620 -0.59068 0.49241 -1.44857 -1.60532 1.90455 -0.04212 0.23642 0.12711 -0.00079 0.09641 -0.04973 -0.26038 -0.08293 0.00740 0.04047 -0.11445 0.01065 -0.06729 0.04360 0.00859 -0.06627 0.01398 0.02789 -0.03493 0.04815 -0.06198 0.00693 -0.06131 0.01205 -0.05337 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74382 1.22404 0.97444 1.01057 1.08463 0.92912 1.78681 1.79841 1.80249 0.22868 0.22806 0.22773 0.71895 0.86354 0.91562 0.67314 0.90192 0.97762 1.13237 0.85945 0.94816 0.91289 1.19446 1.10439 1.13275 0.41130 0.40243 0.33750 1.15938 0.83098 0.83108 0.78161 1.10738 0.99378 0.93481 0.35657 0.21851 0.13147 1.15912 0.83114 0.81337 0.77170 0.97185 1.07341 1.06578 0.13769 0.30654 0.29492 1.17448 0.81403 0.74190 0.55277 0.84732 0.80042 0.88270 0.03758 0.07967 0.15720 1.17435 0.81418 0.73318 0.62380 0.90758 0.80680 0.91249 0.19630 0.07988 0.16699 1.17430 0.81422 0.73058 0.64690 0.92027 0.87725 0.84698 0.17073 0.13785 0.12392 1.17435 0.81424 0.73170 0.62226 0.86352 0.88523 0.87289 0.13787 0.08303 0.15284 1.17430 0.81421 0.72485 0.61812 0.90144 0.86412 0.88990 0.14437 0.08263 0.15349 1.17430 0.81431 0.72443 0.60591 0.89006 0.86993 0.89126 0.13970 0.07371 0.15704 1.17439 0.81399 0.76307 0.35084 0.85248 0.84273 0.87591 -0.00655 0.03874 0.00099 1.17435 0.81401 0.75011 0.38766 0.89385 0.85136 0.84676 -0.06502 0.00931 0.00962 1.17426 0.81437 0.72485 0.68580 0.91639 0.87042 0.91391 0.22317 0.14439 0.22022 1.17431 0.81414 0.74628 0.51646 0.89219 0.86953 0.87394 0.04983 0.23099 0.19519 1.17437 0.81402 0.75107 0.53376 0.89369 0.86318 0.86468 0.03935 0.23209 0.21471 1.17419 0.81429 0.72116 0.74436 0.89960 0.92459 0.90624 0.19019 0.25186 0.21180 1.17438 0.81409 0.75162 0.53004 0.92521 0.83740 0.85360 0.12854 0.09833 0.12720 1.17445 0.81403 0.74418 0.64323 0.77688 0.86112 0.90639 -0.01977 0.10709 0.10395 0.51928 0.25749 0.51310 0.27234 0.51330 0.26191 0.51394 0.24685 0.51236 0.28188 0.51301 0.29667 0.51558 0.27819 0.51271 0.30665 0.51192 0.28243 0.50518 0.24313 0.51370 0.29252 0.51360 0.29139 0.48340 0.15488 0.48500 0.17332 0.51105 0.26969 0.51059 0.27720 0.51069 0.27964 0.51654 0.26015 0.51343 0.23472 0.50704 0.26308 0.51127 0.25222 0.50816 0.26693 0.51260 0.23978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.089582 -0.435695 -0.345572 -0.425533 -0.088078 -0.415546 -0.442994 -0.337944 -0.367437 -0.340652 0.293413 0.327998 -0.687775 -0.362870 -0.380946 -0.838274 -0.240412 -0.111548 0.223229 0.214557 0.224790 0.239207 0.205754 0.190325 0.206227 0.180637 0.205650 0.251684 0.193773 0.195016 0.361719 0.341671 0.219260 0.212206 0.209666 0.223307 0.251850 0.229883 0.236502 0.224913 0.247622 0.00000 2.41770919e+00 8.24401212e-02 1.53879231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1452 0.2095 0.3911 6.1612 -127.3769 -131.1747 -110.8944 7.6413 -1.5667 -3.2740 -4.2282 -8.0260 12.2542 7.6413 -1.5667 -3.2740 197.6516 42.7438 32.5172 23.5835 -53.2746 36.2959 20.9228 -16.1861 -6.3784 2.3377 -8872.1790 -2918.5688 -676.1182 370.3657 4.9094 208.5422 398.2413 127.2185 329.3289 -1879.0293 -1487.2879 -499.3997 76.1434 57.5046 48.7214 0 -1190.9972923 6.456E-9 1.469E-5 -3.1435983,-5.967131,9.1107293,5.6811073,-1.164794,-2.4341729 C01 [X(C14H23Cl1N2O1)] 2.4177092 0.0824401 0.1538792 @ 0.000031230 -0.000014618 -0.000000610 0.000023495 0.000004404 0.000004171 -0.000029084 0.000023069 0.000005654 -0.000040138 0.000012527 0.000005957 -0.000029223 -0.000022839 0.000000206 0.000007021 -0.000035683 -0.000027542 0.000010812 -0.000008062 0.000004537 0.000022695 0.000004867 -0.000023487 -0.000009068 -0.000005522 0.000007018 0.000006333 0.000005262 0.000002481 0.000025059 -0.000023925 -0.000003953 -0.000012716 0.000022001 -0.000022992 -0.000001529 -0.000007785 -0.000000748 -0.000012715 0.000003963 -0.000000351 0.000037123 -0.000027216 0.000018522 -0.000003705 -0.000002845 -0.000000325 0.000038526 -0.000011152 -0.000004947 -0.000074615 0.000040249 -0.000015388 -0.000005791 0.000005382 0.000003330 0.000002837 0.000005680 0.000009664 0.000001845 0.000007401 0.000005832 -0.000007724 0.000006791 -0.000002872 -0.000000118 -0.000002030 -0.000014309 -0.000000377 -0.000002946 0.000008177 -0.000000338 0.000001989 0.000005237 0.000003015 -0.000001343 0.000003384 0.000000272 0.000000348 0.000000119 0.000012292 0.000004240 0.000018196 0.000001658 -0.000001996 0.000005108 -0.000001507 -0.000000934 0.000001447 0.000012444 -0.000000036 0.000007725 -0.000011720 0.000014134 -0.000002558 0.000005312 -0.000001151 0.000000794 -0.000003581 0.000002585 0.000002764 0.000001820 -0.000000538 0.000010199 -0.000001925 -0.000002779 0.000000329 0.000001291 0.000008030 -0.000010626 0.000005289 -0.000003551 -0.000000629 -0.000002370 0.000003049 -0.000004142 0.000006046 0.000003041 0.000003096 -0.000008171 -0.000002062 0.000001530 247.61559999999986 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209590 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5595.inp" -scrdir="/scratch/" chk=000209590-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000059 0.098977 0.026760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.3921990850 234 536 234 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.61559999999986 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.460568 0.000000 8.755718 3.767960 0.000000 6.066808 3.145967 2.927243 0.000000 8.352305 1.474067 2.536099 2.481448 0.000000 8.903368 2.460514 1.485416 2.884614 1.554040 0.000000 7.038703 2.489965 2.895397 1.467554 1.548831 2.604291 0.000000 9.562061 4.926472 1.486074 4.093263 3.880991 2.493936 4.333736 0.000000 9.707883 6.230019 2.498716 4.798433 5.032338 3.850288 5.135817 1.540118 0.000000 10.758786 7.484610 3.882405 6.165074 6.398359 5.063728 6.611384 2.570688 1.545959 0.000000 4.662310 4.199469 4.222011 1.405478 3.780492 4.273078 2.545740 5.256861 5.751232 7.047845 0.000000 4.127151 5.301723 4.766277 2.442957 4.895856 5.023318 3.820625 5.463907 5.764337 6.854417 1.438935 0.000000 11.198283 8.786410 5.070751 7.138173 7.603470 6.392232 7.611560 3.948205 2.572037 1.543656 7.862983 7.556825 0.000000 4.117324 4.626638 5.345429 2.484638 4.393274 5.258039 3.028059 6.523164 7.014102 8.373268 1.424461 2.464813 9.136355 0.000000 2.803331 6.463768 6.163517 3.730868 6.174303 6.413306 4.998740 6.833150 7.021369 8.038010 2.460905 1.411533 8.602612 2.818067 0.000000 5.338421 5.568390 4.258261 2.870448 5.054571 4.704649 4.309705 4.562042 4.781852 5.657043 2.562626 1.517307 6.387731 3.859184 2.542716 0.000000 2.804912 5.931971 6.626879 3.770485 5.793834 6.604480 4.436978 7.708537 8.080755 9.366299 2.471297 2.850459 10.017919 1.411686 2.450768 4.367741 0.000000 1.832088 6.720798 6.955468 4.234942 6.539297 7.079253 5.236478 7.824377 8.067273 9.202247 2.830251 2.446959 9.763768 2.425764 1.408509 3.838590 1.404209 0.000000 9.160314 2.038164 3.031853 3.408417 1.104802 2.202169 2.168202 4.364045 5.440336 6.819679 4.656986 5.850816 7.977079 5.095460 7.098992 6.055100 6.501382 7.365379 0.000000 8.540668 2.537791 2.098544 2.830491 2.166538 1.108043 3.020459 2.716865 4.130190 5.178100 4.079746 4.627900 6.568262 5.171788 5.992918 4.183334 6.426076 6.756210 3.059318 0.000000 9.992255 2.810317 2.183136 3.979224 2.181602 1.114249 3.523908 2.795105 4.228259 5.269367 5.367292 6.122303 6.664958 6.295620 7.510786 5.737359 7.657577 8.170008 2.405385 1.780081 0.000000 6.798483 2.548715 3.979042 2.126119 2.143273 3.499065 1.102279 5.418208 6.235326 7.712294 2.735115 4.154030 8.697049 2.683178 5.127736 4.939598 4.048048 5.077408 2.544197 3.831638 4.309846 0.000000 7.376931 3.411683 2.876062 2.141236 2.193236 3.035473 1.113312 4.321610 4.856669 6.392899 3.067347 4.255988 7.237463 3.479755 5.393346 4.700854 4.819408 5.615483 2.401333 3.690404 3.874464 1.783552 0.000000 10.614272 5.191726 2.170027 4.965026 4.237017 2.777390 4.993196 1.118173 2.183811 2.788653 6.215458 6.508191 4.228230 7.432593 7.892613 5.619223 8.672351 8.856041 4.535235 3.099626 2.613317 6.037173 4.983704 0.000000 9.232467 4.952591 2.107123 4.057738 4.155892 2.722316 4.593490 1.108581 2.178530 2.820731 5.105432 5.112194 4.256678 6.455609 6.449695 4.037420 7.559458 7.539858 4.843964 2.473167 3.109913 5.633948 4.805223 1.784562 0.000000 10.169483 6.475568 2.742316 5.160681 5.149034 4.138842 5.231635 2.178216 1.111092 2.178599 6.154998 6.340578 2.792148 7.294901 7.587464 5.543971 8.404618 8.516684 5.345960 4.671638 4.424294 6.303984 4.741851 2.549479 3.095291 0.000000 8.762000 6.306202 2.719095 4.338022 5.110633 4.116899 4.895602 2.170126 1.108226 2.187072 5.078224 4.938571 2.815184 6.346254 6.113806 3.962620 7.300339 7.184158 5.639140 4.288872 4.738900 5.963122 4.606525 3.095800 2.514311 1.778281 0.000000 9.155827 4.148173 1.031399 3.391439 2.744282 2.097339 3.004497 2.082276 2.669697 4.127818 4.653373 5.330898 5.138201 5.619990 6.683964 4.974885 6.923602 7.363984 2.886765 2.977223 2.566467 4.041800 2.627164 2.535463 2.973225 2.474057 2.956554 0.000000 11.689129 7.643486 4.174904 6.757160 6.600374 5.192715 7.039952 2.793566 2.180912 1.109053 7.771639 7.699033 2.181312 9.080157 8.942982 6.530270 10.155713 10.078356 6.908913 5.375895 5.160227 8.136964 6.835075 2.548094 3.144733 2.537157 3.099579 4.353798 0.000000 10.494268 7.522652 4.174422 6.166300 6.589034 5.195793 6.808349 2.803632 2.178923 1.109016 6.962135 6.602791 2.180840 8.348698 7.740344 5.265048 9.272529 8.989038 7.155202 5.070622 5.454172 7.890686 6.752160 3.112287 2.598231 3.093271 2.534905 4.654939 1.775235 0.000000 6.592172 3.571491 2.189990 1.031069 2.694534 2.523335 2.059144 3.171522 3.817041 5.147830 2.092321 2.621361 6.138380 3.371224 4.018608 2.483909 4.551273 4.788592 3.616328 2.446919 3.630095 2.979791 2.448790 4.126233 3.118842 4.275835 3.356394 2.801317 5.768659 5.138399 0.000000 7.769668 0.993768 3.915276 2.784718 2.006063 2.703584 2.605393 4.977256 6.261615 7.465619 3.667832 4.639050 8.766090 4.173098 5.752290 4.914108 5.392003 6.060119 2.858446 2.391122 3.258472 2.667597 3.671648 5.377240 4.803083 6.653892 6.218807 4.478154 7.721290 7.372519 3.258748 0.000000 12.036818 9.667580 6.010430 8.107871 8.544530 7.254309 8.626080 4.766208 3.535070 2.201834 8.818879 8.427647 1.105179 10.124759 9.436284 7.170480 10.976647 10.650852 8.931631 7.355817 7.449922 9.717596 8.298995 4.910272 4.947164 3.810454 3.828229 6.134138 2.528663 2.524942 7.091922 9.623125 0.000000 10.426664 8.891110 5.229112 6.886669 7.705299 6.603673 7.501770 4.274410 2.836394 2.198495 7.432575 6.990932 1.106183 8.682008 7.919319 5.840725 9.444955 9.089350 8.162628 6.716271 7.044833 8.554716 7.120429 4.798904 4.477583 3.149428 2.627993 5.337357 3.108166 2.548931 5.911701 8.786101 1.786683 0.000000 11.640641 8.998505 5.234214 7.428893 7.720042 6.605172 7.719794 4.270769 2.842177 2.198422 8.205670 8.045105 1.106306 9.397685 9.109804 7.012917 10.324395 10.179520 7.951620 6.954116 6.821640 8.789858 7.206332 4.453437 4.819030 2.608113 3.184335 5.081011 2.545817 3.107710 6.475320 9.086528 1.786528 1.785789 0.000000 4.959972 4.244829 5.429486 2.754266 4.062873 5.195434 2.730447 6.750401 7.331958 8.769869 2.194124 3.465020 9.580603 1.093795 3.911567 4.752227 2.155109 3.406951 4.582504 5.270266 6.144852 2.042755 3.151010 7.562377 6.807038 7.491003 6.777965 5.572210 9.387770 8.841546 3.737235 3.979583 10.603033 9.212757 9.747643 0.000000 2.923273 7.353037 6.785976 4.611892 7.057550 7.125453 5.956273 7.261510 7.332543 8.180829 3.454396 2.172200 8.647455 3.912859 1.094836 2.744721 3.438175 2.173621 8.016681 6.624139 8.206989 6.167432 6.326808 8.335718 6.782134 7.980472 6.376355 7.359500 9.137433 7.782307 4.729352 6.598626 9.395888 7.888383 9.239656 5.006263 0.000000 6.025232 4.999384 3.978702 2.841781 4.664289 4.165980 4.234325 4.199719 4.729018 5.539376 2.881722 2.181430 6.493014 4.220791 3.280640 1.108515 4.881320 4.489214 5.725431 3.444115 5.122268 4.890386 4.810914 5.156395 3.496495 5.583859 4.118304 4.848476 6.287833 5.047729 2.411662 4.283638 7.220721 6.104858 7.173183 5.002442 3.518779 0.000000 5.246207 6.610323 5.218381 3.959184 6.145819 5.722154 5.403285 5.319180 5.369092 6.019068 3.481120 2.172690 6.598538 4.637264 2.635788 1.102439 4.871068 4.041863 7.151833 5.137032 6.717438 5.997390 5.763458 6.366330 4.701079 6.195124 4.490166 5.940018 6.955793 5.500067 3.572725 5.906022 7.274422 5.940155 7.319340 5.618045 2.372828 1.786625 0.000000 6.034316 5.667064 3.624527 2.877694 4.883614 4.391445 4.154624 3.838707 3.819562 4.751272 2.896452 2.189461 5.398213 4.235031 3.287305 1.109783 4.896555 4.501168 5.785034 4.072351 5.402442 4.951459 4.313065 4.943077 3.489894 4.532019 2.918843 4.240964 5.671152 4.494805 2.204620 5.176133 6.242933 4.844293 5.962315 5.013832 3.520016 1.782940 1.782543 0.000000 2.940489 6.501141 7.509239 4.659789 6.450036 7.417831 5.096934 8.666310 9.051569 10.377208 3.461198 3.944431 11.012193 2.179259 3.442940 5.461709 1.093978 2.176642 7.050290 7.298760 8.432963 4.515994 5.433484 9.600080 8.566386 9.308150 8.288848 7.730687 11.149073 10.323159 5.509623 6.027269 11.990738 10.439777 11.268164 2.479569 4.341404 5.955626 5.943919 5.970876 0.000000 C14H23ClN2O 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 0 247.61559999999986 AuxInfo=1/0/N:13,16,10,9,17,14,8,15,6,7,12,18,5,11,1,3,4,2/CRV:5.3,6.3,8.3,11.3,12.3,14.3/rA:41ClONNCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4s5;s3;s8;s9;s4;s11;s10;s11;s12;s12;s14;s1s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s4;s2;s13;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4576327 0.1513469 0.1192428 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= 12561 NPrTT= 61871 LenC2= 10788 LenP2D= 33659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.51D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1190.62635282299 -1190.73061891196 -0.104266088969 -1190.98441830938 -0.253799397421 -1190.98619655876 -0.001778249382 -1190.99631318926 -0.010116630499 -1190.99694431549 -0.000631126225 -1190.99700684428 -0.000062528789 -1190.99701431186 -0.000007467586 -1190.99730689482 -0.000292582959 -1190.99730724740 -0.000000352577 -1190.99730726636 -0.000000018958 -1190.99730750615 -0.000000239796 -1190.99730751808 -0.000000011925 -1190.99730751881 -0.000000000737 -1190.99730751886 -0.000000000048 -1190.99730751888 -0.000000000016 -1190.99730752 16 1.185902079739e+03 -5.592199336948e+03 1.815907750605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.68D+02 1.20D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.50D+01 1.89D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.30D-01 1.21D-01. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.99D-04 2.62D-03. 62 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.95D-08 2.00D-05. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.49D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.23D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 560 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.635 18.104 183.525 7.147 -16.494 127.175 387.148 44.177 305.171 16.653 -45.686 221.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3136.800S 2017-11-12T03:03:43.000+01:00 -100.68483 -18.76158 -14.00483 -14.00420 -9.96208 -9.94395 -9.94380 -9.93585 -9.93375 -9.93277 -9.91296 -9.90586 -9.90472 -9.90363 -9.90253 -9.90043 -9.89825 -9.88964 -9.16385 -6.98950 -6.97583 -6.97576 -0.93235 -0.85422 -0.83762 -0.78833 -0.74493 -0.72650 -0.69976 -0.69357 -0.66064 -0.64167 -0.62396 -0.61059 -0.56790 -0.55880 -0.53397 -0.52879 -0.52008 -0.48207 -0.45437 -0.45255 -0.43806 -0.42892 -0.42099 -0.41002 -0.40713 -0.39450 -0.38794 -0.38266 -0.37849 -0.37533 -0.36878 -0.36709 -0.35045 -0.34484 -0.33173 -0.33052 -0.32819 -0.31836 -0.31556 -0.30401 -0.30288 -0.30025 -0.29206 -0.29016 -0.27714 -0.25253 -0.24052 -0.22444 -0.21907 -0.19590 -0.16409 -0.03362 -0.01764 0.00042 0.03133 0.04549 0.05996 0.07398 0.08386 0.09176 0.09925 0.10503 0.10900 0.11401 0.11492 0.11821 0.12334 0.13334 0.13651 0.14431 0.14872 0.15011 0.15625 0.15990 0.16351 0.16793 0.16912 0.17298 0.17473 0.17750 0.18793 0.19114 0.19763 0.20274 0.21245 0.21759 0.22291 0.22509 0.24187 0.24641 0.25193 0.26095 0.26420 0.26952 0.27595 0.29054 0.29310 0.29898 0.30169 0.31159 0.31534 0.32065 0.33186 0.33562 0.34354 0.35178 0.36122 0.36162 0.36938 0.37891 0.38089 0.38963 0.39198 0.39642 0.40006 0.40181 0.41513 0.42104 0.42599 0.43175 0.43673 0.45830 0.46918 0.47668 0.48040 0.48458 0.50020 0.51360 0.52265 0.52522 0.53867 0.57024 0.58873 0.62303 0.62949 0.63951 0.65081 0.66889 0.69589 0.70207 0.71076 0.74546 0.75268 0.76299 0.78941 0.79970 0.82395 0.83720 0.86164 0.87056 0.88408 0.89810 0.91293 0.91930 0.92406 0.93506 0.97269 0.98119 0.99017 0.99495 1.00186 1.00706 1.02114 1.02382 1.04181 1.06127 1.07227 1.07801 1.08662 1.08978 1.09770 1.10189 1.12170 1.13127 1.15221 1.16610 1.17469 1.20436 1.22008 1.23542 1.23992 1.26744 1.32701 1.34596 1.41265 1.43207 1.44910 1.53298 1.60109 1.71150 5.89320 5.92451 5.92774 8.82553 22.29017 22.47005 22.51784 22.53455 22.57402 22.58814 22.59092 22.62563 22.63871 22.64391 22.66077 22.66935 22.71112 22.79004 31.49876 31.56444 41.50107 217.72720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.089589 -0.435682 -0.345523 -0.425532 -0.088047 -0.415530 -0.443095 -0.338140 -0.367431 -0.340672 0.293552 0.328091 -0.687785 -0.362819 -0.381031 -0.838280 -0.240431 -0.111576 0.223217 0.214533 0.224781 0.239217 0.205764 0.190354 0.206272 0.180657 0.205656 0.251678 0.193788 0.195027 0.361711 0.341648 0.219264 0.212215 0.209674 0.223310 0.251837 0.229891 0.236483 0.224908 0.247634 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 Cl O N N C C C C C C C C C C C C C C -0.089589 -0.094034 -0.093845 -0.063820 0.135170 0.023784 0.001886 0.058487 0.018882 0.048143 0.293552 0.328091 -0.046632 -0.139509 -0.129194 -0.146998 0.007202 -0.111576 0.00000 2.40430742e+00 -1.46047278e-01 -2.69987485e-01 2.44635346e+02 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