Gaussian 09 GINC-KIMIK2025 CBGUSER 000259162 EM64L-G09RevD.01 21-Feb-2018 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 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,10,11,15,16,23,24,12,8,9,13,14,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3CCC3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s7;s3s8;s4s9;s3s5;s4s6;s5;s6;s12;s12;s13s19;s14s20;s1s17;s2s18;s23;s24;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23817.inp" -scrdir="/scratch/" chk=000259162.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 000259162 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 35 35 16 16 14 14 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 2 0 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 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 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 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 26 26 23 24 13 15 14 16 10 15 17 11 16 18 8 9 12 10 13 11 14 27 28 29 30 19 20 21 22 31 32 33 34 23 35 36 24 37 38 21 39 22 40 41 42 25 43 26 44 45 46 47 48 49 50 1.8233 1.8233 1.3768 1.4528 1.3768 1.4528 1.4979 1.4806 1.4926 1.4979 1.4806 1.4926 1.438 1.438 1.4307 1.5068 1.3879 1.5068 1.3879 1.116 1.1188 1.116 1.1188 1.4314 1.4314 1.4265 1.4265 1.1087 1.11 1.1087 1.11 1.5405 1.1135 1.1117 1.5405 1.1135 1.1117 1.3662 1.0917 1.3662 1.0917 1.0874 1.0874 1.5109 1.1149 1.5109 1.1149 1.097 1.0988 1.1026 1.097 1.0988 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 13 14 10 10 15 11 11 16 8 8 9 7 7 10 7 7 11 5 5 5 8 8 27 6 6 6 9 9 29 7 7 19 3 3 8 4 4 9 3 3 3 5 5 31 4 4 4 6 6 33 5 5 5 23 23 35 6 6 6 24 24 37 12 12 21 12 12 22 13 13 19 14 14 20 1 1 1 17 17 25 2 2 2 18 18 26 23 23 23 45 45 46 24 24 24 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 16 15 17 17 16 18 18 9 12 12 10 13 13 11 14 14 8 27 28 27 28 28 9 29 30 29 30 30 19 20 20 8 21 21 9 22 22 5 31 32 31 32 32 6 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 21 39 39 22 40 40 19 41 41 20 42 42 17 25 43 25 43 43 18 26 44 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.638 116.638 111.4594 112.9969 113.167 111.4593 112.9968 113.167 125.0169 117.4916 117.4916 123.038 118.7842 118.086 123.0381 118.7843 118.0859 110.9929 112.5604 105.9447 109.7201 109.1349 108.3414 110.9929 112.5604 105.9447 109.7202 109.1349 108.3414 120.9993 120.9992 118.0015 124.3245 111.9135 123.758 124.3246 111.9135 123.758 108.1257 106.5548 102.0693 115.6585 111.1241 112.2055 108.1257 106.5548 102.0693 115.6586 111.1241 112.2054 106.4593 112.4642 112.6327 110.1505 109.9457 105.2306 106.4592 112.4644 112.6324 110.1506 109.9456 105.2307 121.1252 118.535 120.3389 121.1253 118.535 120.3389 117.6759 118.9986 123.3206 117.6759 118.9986 123.3206 105.9239 107.7748 105.9182 114.0742 111.0918 111.5073 105.9239 107.7748 105.9182 114.0741 111.0919 111.5073 112.6962 111.6759 110.2775 106.8955 107.7035 107.3421 112.6962 111.676 110.2776 106.8956 107.7033 107.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 13 13 13 16 16 14 14 14 15 15 15 17 17 17 10 10 10 17 17 17 10 10 10 15 15 15 16 16 16 18 18 18 11 11 11 18 18 18 11 11 11 16 16 16 9 9 12 12 8 8 12 12 8 8 9 9 7 7 7 13 13 13 7 7 10 10 7 7 7 14 14 14 7 7 11 11 7 7 20 20 7 7 19 19 3 3 8 8 4 4 9 9 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 12 12 39 39 12 12 40 40 1 1 1 17 17 17 43 43 43 2 2 2 18 18 18 44 44 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 13 13 15 15 15 14 14 16 16 16 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 8 21 5 31 32 9 22 6 33 34 8 27 28 8 27 28 3 31 32 3 31 32 23 35 36 23 35 36 9 29 30 9 29 30 4 33 34 4 33 34 24 37 38 24 37 38 10 13 10 13 11 14 11 14 19 20 19 20 5 27 28 5 27 28 3 21 3 21 6 29 30 6 29 30 4 22 4 22 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 1 25 43 1 25 43 1 25 43 2 26 44 2 26 44 2 26 44 13 41 13 41 14 42 14 42 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -9.7728 170.9274 43.8065 -81.1269 161.0499 -9.7724 170.9279 43.8059 -81.1276 161.0493 48.5934 -74.8272 166.9382 177.3522 53.9317 -64.303 -63.9511 55.3801 -175.1947 167.3805 -73.2883 56.1369 110.2856 -10.4357 -129.1463 -121.8425 117.4363 -1.2744 48.5941 -74.8266 166.9388 177.3528 53.9321 -64.3025 -63.9511 55.3801 -175.1946 167.3806 -73.2881 56.1371 110.282 -10.4396 -129.1503 -121.8463 117.4322 -1.2786 8.3764 -175.1764 -171.6236 4.8236 8.3762 -175.1764 -171.6238 4.8236 -3.0679 176.9321 176.9321 -3.0679 162.8455 -72.1193 46.4487 -13.625 111.4102 -130.0218 177.1518 -3.6296 -6.2239 172.9947 162.845 -72.1198 46.4482 -13.6258 111.4094 -130.0226 177.1518 -3.6296 -6.2237 172.9949 -0.1723 -179.8532 179.8276 0.1468 -0.1724 -179.8532 179.8277 0.1469 179.6465 0.4268 0.3421 -178.8776 179.6465 0.4268 0.3421 -178.8776 -168.6882 72.9413 -54.1227 -46.4918 -164.8623 68.0737 69.03 -49.3406 -176.4045 -168.6879 72.9415 -54.1223 -46.4913 -164.8618 68.0743 69.0306 -49.3399 -176.4038 1.5873 -179.2294 -178.7376 0.4457 1.5873 -179.2294 -178.7377 0.4456 -59.2781 61.0681 -179.6702 58.031 178.3772 -62.3611 -175.1204 -54.7742 64.4875 -59.2774 61.069 -179.6692 58.0317 178.378 -62.3602 -175.1197 -54.7733 64.4885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18592 LenP2D= 56250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.94D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00226 0.00351 0.00371 0.00489 0.00621 0.00626 0.00742 0.00775 0.01022 0.01274 0.01393 0.01435 0.01588 0.01639 0.01664 0.01680 0.01714 0.01862 0.01931 0.01978 0.02038 0.02044 0.02096 0.02129 0.02235 0.02241 0.03307 0.03683 0.04176 0.04240 0.04297 0.04861 0.05240 0.05303 0.05369 0.05457 0.05736 0.05762 0.05867 0.05950 0.06181 0.06245 0.06713 0.06757 0.07288 0.07368 0.09630 0.09825 0.09916 0.09962 0.10392 0.10434 0.10494 0.10783 0.11518 0.11758 0.11904 0.11961 0.13223 0.13369 0.15430 0.15681 0.15992 0.15998 0.16000 0.16001 0.16003 0.16009 0.16041 0.16107 0.16963 0.17204 0.18027 0.18843 0.19444 0.19609 0.19919 0.21584 0.22044 0.22459 0.22735 0.22832 0.23408 0.24345 0.24356 0.24405 0.24826 0.24893 0.24909 0.25897 0.28397 0.28449 0.29131 0.29899 0.30500 0.31025 0.31269 0.31369 0.31490 0.31686 0.31752 0.31876 0.31986 0.32060 0.32094 0.32231 0.32305 0.32413 0.32438 0.32462 0.32606 0.32675 0.32742 0.32812 0.33075 0.33388 0.33479 0.33777 0.33821 0.33865 0.34015 0.34337 0.34615 0.34618 0.34794 0.35111 0.35191 0.36652 0.37052 0.38393 0.39156 0.39464 0.39994 0.40959 0.41175 0.42206 0.44504 0.44867 0.47161 0.48458 0.50484 0.50656 0.72067 RFO step: Lambda=-1.83435212D-07. 1 2 3 0.00197168 0.00000143 0.00000000 0.00000104 0.00000023 0.00000023 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 R48 R49 R50 R51 R52 R53 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 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2.70513 2.69734 2.69732 2.09230 2.07768 2.09230 2.07768 2.93706 2.08860 2.09056 2.93695 2.08862 2.09053 2.61686 2.07094 2.61686 2.07094 2.06631 2.06630 2.88462 2.08340 2.88462 2.08341 2.08757 2.08357 2.08997 2.08757 2.08356 2.09001 1.98866 1.98887 1.95599 2.07556 2.13103 1.95617 2.07548 2.13123 2.18252 2.05037 2.05029 2.16348 2.07520 2.04318 2.16354 2.07531 2.04300 1.96562 1.88067 1.87550 1.93705 1.92918 1.87207 1.96572 1.88076 1.87510 1.93688 1.92960 1.87201 2.10664 2.10669 2.06986 2.17443 1.96946 2.13891 2.17449 1.96940 2.13891 1.96678 1.83517 1.81813 1.93258 1.96458 1.93983 1.96670 1.83517 1.81817 1.93255 1.96459 1.93990 2.02518 1.88102 1.89574 1.88977 1.89916 1.86688 2.02533 1.88104 1.89568 1.88969 1.89913 1.86689 2.11374 2.06912 2.10031 2.11374 2.06911 2.10033 2.07881 2.06316 2.14112 2.07879 2.06314 2.14116 1.84734 1.88196 1.79667 2.02217 1.93849 1.95830 1.84718 1.88205 1.79652 2.02229 1.93864 1.95821 1.93043 1.93739 1.91354 1.89106 1.89941 1.89111 1.93049 1.93740 1.91349 1.89104 1.89932 1.89120 -0.11431 3.05626 0.68635 -1.42035 2.82103 -0.11511 3.05584 0.68621 -1.42040 2.82089 0.85369 -1.28848 2.98238 -1.79109 2.34992 0.33760 -1.07003 0.97993 -3.12000 1.55664 -2.67658 -0.49332 1.20940 -0.91187 -2.92863 -1.38370 2.77821 0.76146 0.85392 -1.28817 2.98292 -1.79149 2.34960 0.33751 -1.06958 0.98030 -3.11955 1.55765 -2.67565 -0.49232 1.20821 -0.91307 -2.92981 -1.38556 2.77634 0.75960 0.13766 -3.06086 -3.00401 0.08065 0.13688 -3.06185 -3.00463 0.07983 -0.05772 3.08400 3.08380 -0.05766 2.80054 -1.37242 0.70250 -0.28508 1.82515 -2.38311 3.12177 -0.05150 -0.07285 3.03706 2.79944 -1.37345 0.70156 -0.28600 1.82430 -2.38388 3.12326 -0.05043 -0.07154 3.03796 0.00187 -3.13435 -3.13985 0.00712 0.00239 -3.13407 -3.13907 0.00765 3.10775 -0.01932 -0.00554 -3.13261 3.10688 -0.02001 -0.00605 -3.13294 -2.80216 1.39670 -0.86437 -0.68555 -2.76987 1.25224 1.33767 -0.74666 -3.00773 -2.80329 1.39549 -0.86570 -0.68662 -2.77102 1.25098 1.33654 -0.74787 -3.00905 0.03071 -3.12609 -3.11636 0.01003 0.03040 -3.12658 -3.11641 0.00979 -1.05825 1.04150 3.13025 1.00709 3.10683 -1.08760 -3.02464 -0.92489 1.16386 -1.05772 1.04205 3.13089 1.00755 3.10732 -1.08702 -3.02394 -0.92417 1.16467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.009577 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.490987e-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 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 26 26 23 24 13 15 14 16 10 15 17 11 16 18 8 9 12 10 13 11 14 27 28 29 30 19 20 21 22 31 32 33 34 23 35 36 24 37 38 21 39 22 40 41 42 25 43 26 44 45 46 47 48 49 50 1.9301 1.9301 1.4098 1.5223 1.4098 1.5223 1.4789 1.4219 1.4746 1.4789 1.4219 1.4746 1.4585 1.4585 1.4584 1.5428 1.4178 1.5428 1.4178 1.11 1.101 1.11 1.101 1.4315 1.4315 1.4274 1.4274 1.1072 1.0995 1.1072 1.0995 1.5541 1.1053 1.1063 1.5541 1.1053 1.1063 1.3848 1.0959 1.3848 1.0959 1.0934 1.0934 1.5264 1.1025 1.5264 1.1025 1.1047 1.1026 1.106 1.1047 1.1026 1.106 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 13 14 10 10 15 11 11 16 8 8 9 7 7 10 7 7 11 5 5 5 8 8 27 6 6 6 9 9 29 7 7 19 3 3 8 4 4 9 3 3 3 5 5 31 4 4 4 6 6 33 5 5 5 23 23 35 6 6 6 24 24 37 12 12 21 12 12 22 13 13 19 14 14 20 1 1 1 17 17 25 2 2 2 18 18 26 23 23 23 45 45 46 24 24 24 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 16 15 17 17 16 18 18 9 12 12 10 13 13 11 14 14 8 27 28 27 28 28 9 29 30 29 30 30 19 20 20 8 21 21 9 22 22 5 31 32 31 32 32 6 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 21 39 39 22 40 40 19 41 41 20 42 42 17 25 43 25 43 43 18 26 44 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.9365 113.9443 112.0879 118.9302 122.1147 112.0931 118.9207 122.12 125.0451 117.4799 117.4751 123.9467 118.8982 117.0763 123.9481 118.9049 117.0679 112.6165 107.7646 107.4632 110.9998 110.5117 107.2593 112.6227 107.7708 107.4373 110.9923 110.5339 107.2569 120.699 120.7022 118.5988 124.5848 112.8413 122.5523 124.5876 112.8385 122.5518 112.686 105.1321 104.1728 110.744 112.5588 111.1462 112.6801 105.1339 104.1704 110.7398 112.5609 111.1551 116.0279 107.783 108.6247 108.2766 108.8097 106.9594 116.0392 107.7828 108.6182 108.272 108.8066 106.9622 121.1087 118.5511 120.3394 121.1082 118.5508 120.3403 119.1039 118.214 122.6764 119.1031 118.212 122.6791 105.8284 107.8235 102.9309 115.877 111.0756 112.2054 105.814 107.8311 102.9208 115.8842 111.0866 112.2011 110.6139 111.0027 109.6441 108.347 108.8203 108.3498 110.6167 111.0035 109.6382 108.3463 108.8162 108.3569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 13 13 13 16 16 14 14 14 15 15 15 17 17 17 10 10 10 17 17 17 10 10 10 15 15 15 16 16 16 18 18 18 11 11 11 18 18 18 11 11 11 16 16 16 9 9 12 12 8 8 12 12 8 8 9 9 7 7 7 13 13 13 7 7 10 10 7 7 7 14 14 14 7 7 11 11 7 7 20 20 7 7 19 19 3 3 8 8 4 4 9 9 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 12 12 39 39 12 12 40 40 1 1 1 17 17 17 43 43 43 2 2 2 18 18 18 44 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 13 13 15 15 15 14 14 16 16 16 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 21 5 31 32 9 22 6 33 34 8 27 28 8 27 28 3 31 32 3 31 32 23 35 36 23 35 36 9 29 30 9 29 30 4 33 34 4 33 34 24 37 38 24 37 38 10 13 10 13 11 14 11 14 19 20 19 20 5 27 28 5 27 28 3 21 3 21 6 29 30 6 29 30 4 22 4 22 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 1 25 43 1 25 43 1 25 43 2 26 44 2 26 44 2 26 44 13 41 13 41 14 42 14 42 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -6.4962 175.1601 39.3067 -81.4055 161.6112 -6.5547 175.1211 39.3145 -81.3904 161.6168 48.881 -73.8795 170.8181 -102.7403 134.4993 19.1969 -61.3044 56.1391 -178.7573 89.2803 -153.2762 -28.1726 69.3218 -52.2213 -167.7748 -79.3473 159.1096 43.5561 48.8938 -73.8655 170.8448 -102.7313 134.5094 19.2197 -61.2877 56.1514 -178.7349 89.2962 -153.2647 -28.1511 69.2602 -52.2844 -167.8376 -79.4125 159.0429 43.4897 7.995 -175.332 -172.0053 4.6678 7.9505 -175.3834 -172.0492 4.6168 -3.3517 176.6547 176.648 -3.3456 160.4664 -78.606 40.2707 -16.2624 104.6652 -136.4581 178.8447 -2.9662 -4.2547 173.9344 160.4091 -78.6564 40.2268 -16.3134 104.6211 -136.4957 178.9307 -2.9016 -4.1749 173.9928 0.1158 -179.5755 -179.8904 0.4182 0.1449 -179.5584 -179.8488 0.4479 178.0436 -1.1096 -0.3387 -179.4918 177.9944 -1.1511 -0.3689 -179.5144 -160.6255 79.9598 -49.6158 -39.3455 -158.7602 71.6642 76.5681 -42.8466 -172.4221 -160.6464 79.9354 -49.6509 -39.3625 -158.7807 71.6329 76.5503 -42.868 -172.4543 1.784 -179.1026 -178.5301 0.5833 1.7663 -179.1283 -178.5357 0.5697 -60.6459 59.662 179.3384 57.6742 177.9821 -62.3414 -173.2979 -52.9899 66.6865 -60.6184 59.6911 179.373 57.6934 178.0029 -62.3152 -173.2603 -52.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.523036 8.902575 3.556810 9.691589 5.358221 6.890845 4.622987 7.668454 2.179901 10.007136 1.102572 10.853129 6.060929 5.074780 6.712687 7.286040 5.607303 4.422847 8.430039 9.993451 4.318495 3.771597 9.622063 10.633574 5.923995 7.288355 4.666473 8.575706 2.510749 9.182978 1.789638 0.000000 3.805737 10.146979 2.363177 8.389292 3.118818 8.029414 4.874557 3.763639 6.061177 3.967014 6.555252 5.180337 2.972433 7.148855 2.909882 8.575838 2.885537 8.915903 4.591699 6.473028 3.519191 7.339516 2.165210 9.094511 1.105976 10.063507 4.898911 4.399468 6.264303 6.410896 3.961502 2.810742 8.297733 9.672256 3.918384 3.050728 8.733810 9.936691 5.298256 6.937071 3.497941 8.350787 2.577576 8.191679 1.797727 1.790708 0.000000 11.352140 2.977089 9.504360 3.887204 8.957690 3.768593 6.278566 7.269104 5.144944 7.515941 4.904481 6.756347 8.388781 4.619855 9.492044 3.849633 9.918523 2.864722 7.994793 6.312771 8.722609 5.302351 10.320375 2.176634 11.361992 1.104682 6.994492 7.394377 5.814219 5.096834 9.055066 10.575976 4.938498 3.379444 9.649526 10.877300 3.731009 2.553438 8.510987 7.020100 9.712004 5.280952 9.508021 3.105689 12.240557 11.767369 11.013689 0.000000 11.270179 2.973204 8.685166 4.056974 8.594137 4.315415 5.614205 6.635031 4.808535 7.182535 5.001777 5.814263 7.539888 4.298299 8.894603 4.524041 9.688326 3.556845 6.886891 5.357500 7.662859 4.623757 10.005950 2.179917 10.851409 1.102569 6.707157 7.283965 6.060071 5.073030 8.420270 9.985219 5.608256 4.424488 9.619797 10.629245 4.318523 3.771778 7.285088 5.923798 8.569471 4.668874 9.182841 2.510477 11.764683 11.231153 10.356734 1.789616 0.000000 10.149653 3.805869 8.383811 2.363607 8.025940 3.118576 4.871466 6.057419 3.761656 6.552033 3.965659 5.177385 7.144218 2.971567 8.570186 2.910763 8.914690 2.885352 6.469420 4.589995 7.335049 3.518629 9.095595 2.165158 10.064525 1.105996 6.259638 6.409627 4.897975 4.397653 8.290338 9.666740 3.962407 2.812525 8.733220 9.934735 3.918202 3.050672 6.933856 5.296889 8.345969 3.498704 8.193658 2.577746 11.013925 10.359521 9.724345 1.797687 1.790803 0.000000 0.2589744 0.0940869 0.0924393 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= 303 303 307 307 307 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18985 LenP2D= 57997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.92D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 304 304 304 304 304 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.66957944380 -1954.78412810905 -0.114548665249 -1954.99426949288 -0.210141383829 -1955.00014798884 -0.005878495967 -1955.01750236720 -0.017354378359 -1955.01878585627 -0.001283489066 -1955.01884250576 -0.000056649493 -1955.01885541029 -0.000012904531 -1955.01872228615 0.000133124146 -1955.01874196292 -0.000019676775 -1955.01873815423 0.000003808696 -1955.01874252282 -0.000004368590 -1955.01874265797 -0.000000135153 -1955.01874265855 -0.000000000578 -1955.01874265888 -0.000000000332 -1955.01874265886 0.000000000015 -1955.01874266 16 1.948172387672e+03 -9.851074976401e+03 3.320392905145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -3.52504580e-01 2.16462316e-03 1.25667634e-05 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 17 17 8 8 7 7 6 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 1 1 1 1 0.035314196 0.003170617 0.006738143 0.035263725 -0.003595623 -0.006742480 -0.000288180 -0.018570875 -0.001144960 -0.000098493 0.018554238 0.001144380 0.006758544 -0.000068066 -0.021648245 0.006778172 -0.000007586 0.021648210 0.001871980 0.000005663 0.000006067 0.001211242 0.004936361 -0.000512077 0.001185368 -0.004940397 0.000490980 0.008771816 -0.006545954 0.011429185 0.008815426 0.006410604 -0.011424885 -0.017684236 0.000105341 0.000002360 -0.016420503 -0.003336338 -0.001680990 -0.016346949 0.003530794 0.001690932 -0.005121779 -0.002206453 0.016000672 -0.005081741 0.002295028 -0.016001685 -0.006943799 0.003129902 0.005542071 -0.006965283 -0.003050741 -0.005535547 -0.008292808 0.011923167 0.001575306 -0.008440581 -0.011815424 -0.001575249 0.007594793 -0.005048637 -0.000218912 0.007646799 0.004939143 0.000216435 -0.014339102 0.005998514 -0.003530431 -0.014418669 -0.005829518 0.003546930 -0.011546279 -0.008171346 0.005847460 -0.011443811 0.008308712 -0.005849974 0.004719957 -0.004457715 0.001596801 -0.000580356 -0.005664085 -0.008395658 0.004780552 0.004408040 -0.001600870 -0.000524330 0.005665794 0.008402496 0.006092324 0.001805092 -0.003721525 0.007809368 0.006300011 -0.004239859 0.006066403 -0.001881662 0.003723094 0.007736440 -0.006391946 0.004234751 -0.004238329 -0.000317593 0.001978311 -0.002940374 -0.000148583 0.002816224 -0.004239569 0.000356139 -0.001977915 -0.002946338 0.000190401 -0.002815916 -0.002852999 0.000937095 0.000097576 -0.002863523 -0.000902132 -0.000097819 -0.000848998 -0.003373814 -0.000464308 -0.000811116 0.003385345 0.000466737 0.001352581 -0.005482856 -0.006816863 0.001419377 0.005471224 0.006814026 0.004140433 -0.001543540 -0.004718093 0.000927911 0.001247098 0.003363624 -0.002516469 0.001652449 -0.000395168 0.004155986 0.001494337 0.004716910 0.000914815 -0.001258425 -0.003360941 -0.002533598 -0.001611801 0.000380689 0.035314196 0.007800891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1955.04997599656 -1955.05004485930 -0.000068862733 -1955.05004379024 0.000001069061 -1955.05017901871 -0.000135228469 -1955.05018389521 -0.000004876508 -1955.05017991075 0.000003984460 -1955.05018803216 -0.000008121402 -1955.05018811121 -0.000000079057 -1955.05018811267 -0.000000001457 -1955.05018811285 -0.000000000182 -1955.05018811289 -0.000000000035 -1955.05018811 11 1.947292717535e+03 -9.969594862276e+03 3.380216000301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (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 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22404 0.97402 1.01226 1.07760 0.93509 1.79866 1.80248 1.78634 0.22824 0.22800 0.22931 0.86462 0.91265 0.70665 0.91064 0.99025 0.67122 0.74383 1.22404 0.97402 1.01226 1.07760 0.93508 1.79866 1.80249 1.78634 0.22824 0.22800 0.22931 0.86459 0.91277 0.70655 0.91052 0.99057 0.67103 1.13241 0.85924 0.94726 0.92578 1.03898 1.07974 1.28813 0.22777 0.30827 0.47269 1.13241 0.85924 0.94726 0.92578 1.03662 1.08180 1.28841 0.22548 0.31039 0.47292 1.15916 0.83116 0.81382 0.68207 1.20278 0.91742 0.96083 0.40046 0.02231 0.08574 1.15916 0.83116 0.81382 0.68205 1.20273 0.91778 0.96049 0.40137 0.02173 0.08546 1.17436 0.81372 0.74268 0.55701 0.90747 0.89636 0.78396 -0.18957 -0.04727 0.21614 1.17428 0.81385 0.73700 0.42804 0.87863 0.89313 0.83444 -0.06409 -0.04427 0.23219 1.17428 0.81385 0.73699 0.42809 0.87866 0.89313 0.83441 -0.06487 -0.04356 0.23210 1.17428 0.81407 0.72480 0.70822 0.89223 0.79972 0.95787 0.12749 0.03398 0.23593 1.17428 0.81407 0.72479 0.70826 0.89118 0.80082 0.95782 0.12671 0.03492 0.23587 1.17431 0.81383 0.75031 0.45240 0.90240 0.91656 0.80059 -0.40287 -0.05459 0.19956 1.17444 0.81383 0.76662 0.37832 0.92696 0.79560 0.81101 -0.04498 0.01165 0.19045 1.17444 0.81383 0.76662 0.37834 0.92492 0.79756 0.81108 -0.04542 0.01196 0.19064 1.17445 0.81409 0.75249 0.63588 0.69318 0.95236 0.92024 0.08608 0.18789 0.15221 1.17445 0.81409 0.75250 0.63588 0.69366 0.95170 0.92040 0.08621 0.18754 0.15235 1.17437 0.81417 0.73491 0.61654 0.89005 0.94723 0.78548 0.12605 0.24380 0.06523 1.17437 0.81417 0.73492 0.61651 0.88951 0.94797 0.78527 0.12546 0.24451 0.06507 1.17437 0.81398 0.75231 0.56193 0.94026 0.91441 0.76284 0.17483 0.11693 0.23999 1.17437 0.81398 0.75230 0.56193 0.94053 0.91417 0.76282 0.17626 0.11555 0.23997 1.17433 0.81404 0.74705 0.56420 0.90089 0.94220 0.79253 0.09838 0.14434 0.24400 1.17433 0.81404 0.74705 0.56422 0.90071 0.94242 0.79249 0.09700 0.14566 0.24404 1.17462 0.81393 0.73827 0.70722 0.87258 0.94461 0.68557 0.10289 0.19369 0.08036 1.17462 0.81393 0.73827 0.70720 0.87303 0.94429 0.68541 0.10438 0.19224 0.08036 1.17422 0.81434 0.72466 0.68524 0.90430 0.87256 0.94517 0.16848 0.13955 0.22353 1.17422 0.81434 0.72465 0.68527 0.90530 0.87153 0.94518 0.16992 0.13812 0.22348 0.51506 0.25121 0.51738 0.24746 0.51504 0.25116 0.51740 0.24750 0.51476 0.24372 0.51592 0.25229 0.51477 0.24375 0.51593 0.25230 0.51196 0.23972 0.51225 0.26036 0.51195 0.23972 0.51226 0.26039 0.51624 0.23877 0.51624 0.23877 0.51159 0.23011 0.51159 0.23009 0.51362 0.20094 0.51362 0.20095 0.50783 0.26953 0.50846 0.25184 0.50344 0.22797 0.50783 0.26950 0.50846 0.25185 0.50343 0.22800 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 47 48 49 50 Cl Cl O O N N C 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 H H H H -0.095891 -0.095883 -0.280271 -0.280306 -0.075742 -0.075746 0.145149 0.116812 0.116910 -0.468583 -0.468718 0.447495 0.176113 0.176029 -0.368872 -0.368781 -0.397833 -0.397760 -0.451852 -0.451886 -0.421964 -0.421948 -0.313726 -0.313747 -0.652045 -0.652021 0.233737 0.235158 0.233801 0.235098 0.241516 0.231789 0.241489 0.231776 0.248327 0.227390 0.248332 0.227354 0.244986 0.244989 0.258299 0.258314 0.285439 0.285428 0.222638 0.239699 0.268588 0.222665 0.239688 0.268566 0.00000 7.57526769e-02 3.15663914e-04 -1.23976253e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1925 0.0008 -0.0003 0.1925 -161.7578 -163.1479 -196.7999 0.0049 0.0830 15.3062 12.1441 10.7540 -22.8981 0.0049 0.0830 15.3062 -246.0456 0.9327 0.0072 -45.6943 1.0521 0.6753 -108.6596 0.7241 -0.8200 49.7782 -2906.1034 -9140.0647 -4702.2167 -19.8734 13.4648 -18.0640 1885.9311 15.0564 2210.9464 -2042.9733 -1304.8361 -2606.1116 679.0165 3.1585 -7.9787 0 -1955.0501881 9.353E-9 3.686E-5 9.0288083,7.9953348,-17.0241431,0.003626,0.0617135,11.3798064 C01 [X(C20H24Cl2N2O2)] 0.0757527 0.0003157 -0.000124 @ -0.000045308 0.000004985 -0.000088286 -0.000053944 0.000003140 0.000085102 0.000093327 -0.000029156 0.000034979 0.000114664 0.000015909 -0.000026267 0.000067026 0.000024114 0.000041842 0.000037959 -0.000041218 -0.000047189 0.000009012 0.000005342 0.000005572 0.000005483 0.000021599 0.000005901 0.000003145 -0.000041758 -0.000003283 0.000002222 -0.000016017 0.000012618 0.000012383 0.000051089 -0.000025673 -0.000023760 -0.000000350 -0.000001892 -0.000033589 -0.000016102 -0.000027031 -0.000035583 0.000026461 0.000022656 -0.000142351 -0.000013649 -0.000021523 -0.000164882 0.000007734 0.000005719 -0.000012864 0.000003317 -0.000047259 -0.000007700 -0.000010153 0.000074973 -0.000003188 0.000005345 0.000005017 -0.000002528 -0.000007629 -0.000004882 0.000027638 0.000008336 -0.000004745 0.000025919 -0.000007342 0.000001915 0.000061600 0.000030826 0.000160297 0.000068673 -0.000037464 -0.000169966 -0.000040349 -0.000041477 -0.000030125 -0.000037824 0.000026283 0.000035288 0.000000529 -0.000004645 -0.000011527 0.000003500 -0.000001019 -0.000013969 0.000001416 0.000003490 0.000013600 0.000002044 -0.000004854 0.000015547 0.000024045 0.000010296 -0.000001239 -0.000000181 0.000004386 -0.000007729 0.000020953 -0.000000886 0.000005834 0.000004899 0.000001328 0.000012228 -0.000002968 0.000005013 -0.000000424 -0.000004566 -0.000005762 -0.000008366 -0.000007516 0.000003526 0.000004840 -0.000000063 0.000008938 0.000002926 0.000001151 -0.000003391 -0.000002857 0.000000377 0.000001871 -0.000000330 -0.000002273 -0.000006651 -0.000000339 -0.000004535 0.000005060 -0.000002213 -0.000006351 -0.000002521 -0.000009143 -0.000003610 0.000004392 0.000010671 0.000012696 0.000007480 0.000006804 -0.000000102 0.000003438 0.000002726 0.000014926 0.000008329 -0.000001643 0.000014629 0.000000621 -0.000009634 -0.000002814 -0.000004009 0.000000983 0.000008636 -0.000006592 -0.000000505 371.1321999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,10,11,15,16,23,24,12,8,9,13,14,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3CCC3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s7;s3s8;s4s9;s3s5;s4s6;s5;s6;s12;s12;s13s19;s14s20;s1s17;s2s18;s23;s24;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259162 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,10,11,15,16,23,24,12,8,9,13,14,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3CCC3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s7;s3s8;s4s9;s3s5;s4s6;s5;s6;s12;s12;s13s19;s14s20;s1s17;s2s18;s23;s24;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25402.inp" -scrdir="/scratch/" chk=000259162-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 000259162 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 35 35 16 16 14 14 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 2 0 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 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 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| 0.000285 0.000078 0.058973 0.024530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.609261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2687.0359820997 324 744 324 104 104 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 50 50 50 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 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,10,11,15,16,23,24,12,8,9,13,14,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3CCC3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s7;s3s8;s4s9;s3s5;s4s6;s5;s6;s12;s12;s13s19;s14s20;s1s17;s2s18;s23;s24;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.957099 0.000000 5.445633 8.263918 0.000000 8.269673 5.446647 7.565910 0.000000 4.157617 7.719726 2.451276 6.978614 0.000000 7.724445 4.157601 6.977852 2.451199 5.811481 0.000000 6.055535 6.054846 3.805794 3.805892 3.873325 3.873269 0.000000 5.316402 6.508540 2.503335 5.082854 2.514434 4.587103 1.458517 0.000000 6.511073 5.316674 5.082710 2.503392 4.587363 2.514556 1.458491 2.587947 0.000000 4.758481 6.485876 2.929533 5.547132 1.478926 4.401382 2.649652 1.542807 3.163413 0.000000 6.489014 4.758350 5.546918 2.929360 4.401589 1.478943 2.649665 3.163392 1.542828 2.968367 0.000000 6.805267 6.805683 4.222207 4.222200 4.959787 4.959798 1.458405 2.493445 2.493360 3.943337 3.943346 0.000000 5.551942 7.474192 1.409759 6.279719 2.783695 5.969630 2.477111 1.417805 3.848165 2.526209 4.569935 2.819020 0.000000 7.477717 5.553374 6.279673 1.409808 5.970060 2.783826 2.477156 3.848240 1.417784 4.570000 2.526098 2.818982 4.949515 0.000000 5.124925 8.001614 1.522268 7.772413 1.421908 6.717876 4.300363 2.844678 5.285502 2.406354 5.313925 5.125229 2.458883 6.637225 0.000000 8.008466 5.125270 7.772805 1.522294 6.719071 1.421890 4.300756 5.285976 2.845040 5.314504 2.406428 5.125473 6.637635 2.459056 7.680109 0.000000 2.788697 8.921109 3.359875 7.546181 1.474561 6.489283 4.695986 3.501950 5.315910 2.543899 5.109844 5.715854 3.733993 6.610775 2.534842 7.220478 0.000000 8.924420 2.788437 7.543478 3.360025 6.487542 1.474599 4.695400 5.314582 3.501904 5.108449 2.543822 5.715655 6.608997 3.734389 7.217176 2.534924 7.367647 0.000000 6.945040 7.763977 3.647876 5.650407 5.061583 6.279077 2.511527 2.863881 3.815918 4.398121 5.151214 1.431491 2.424457 4.249724 4.881235 6.537203 5.813910 6.957434 0.000000 7.764341 6.947103 5.650439 3.647865 6.279174 5.061778 2.511572 3.816020 2.863831 5.151211 4.398142 1.431497 4.249776 2.424436 6.536954 4.881379 6.957993 5.814397 2.461731 0.000000 6.397078 8.058585 2.363713 6.532392 4.180571 6.706854 2.892332 2.495094 4.346520 3.868183 5.411817 2.452594 1.427396 5.128373 3.738682 7.185685 4.979521 7.341759 1.384797 3.739924 0.000000 8.060830 6.399570 6.532419 2.363707 6.707164 4.180795 2.892395 4.346628 2.495059 5.411851 3.868137 2.452591 5.128423 1.427385 7.185372 3.738748 7.343059 4.980256 3.739915 1.384794 4.902788 0.000000 1.930072 9.683192 3.523262 7.474204 2.569217 6.908430 4.593352 3.628170 5.347106 3.255327 5.505972 5.321257 3.672141 6.461417 3.355768 7.377658 1.554135 7.971595 5.306403 6.475929 4.591936 6.968787 0.000000 9.684463 1.930121 7.469008 3.524373 6.904521 2.569359 4.591886 5.344203 3.627815 5.502901 3.254822 5.320624 6.457712 3.673144 7.371749 3.356578 7.969469 1.554080 6.474542 5.307332 6.965952 4.593637 8.495401 0.000000 2.803318 10.630181 3.312230 8.529839 3.350982 8.149734 5.297119 4.267582 6.319336 4.238847 6.702409 5.709647 3.775191 7.382815 3.534344 8.615620 2.610733 9.151405 5.303443 6.917750 4.393709 7.657198 1.526404 9.495220 0.000000 10.632234 2.803498 8.523787 3.312889 8.145753 3.351040 5.294459 6.315606 4.266211 6.699066 4.237933 5.707354 7.378026 3.775092 8.609272 3.535246 9.149579 2.610796 6.914604 5.302675 7.652821 4.394073 9.495604 1.526413 10.461367 0.000000 5.714689 5.631150 3.487845 5.613049 2.102637 4.102609 3.103670 2.199954 3.364331 1.110009 2.839969 4.442590 3.164981 4.765062 2.759191 5.240230 3.331786 4.516978 4.972771 5.576853 4.477930 5.721572 4.285533 4.895514 5.239143 6.231212 0.000000 4.277595 6.687561 3.851127 5.112871 2.092081 3.938658 2.854436 2.186997 2.971083 1.101032 2.547039 4.218375 3.342113 4.303377 3.326499 4.717866 2.563635 4.877637 4.894853 5.246792 4.568386 5.290478 3.142596 5.530931 4.414240 6.660443 1.780339 0.000000 5.635491 5.714479 5.614377 3.487516 4.104421 2.102736 3.103933 3.365168 2.199880 2.841163 1.110014 4.442505 4.766013 3.164483 5.241454 2.759250 4.519935 3.331864 5.576973 4.972300 5.722139 4.477284 4.900041 4.285156 6.235978 5.238587 2.937138 2.047817 0.000000 6.688728 4.276959 5.111785 3.851039 3.937515 2.091747 2.854619 2.970696 2.187284 2.546166 1.101014 4.218883 4.302926 3.342407 4.716116 3.326331 4.877303 2.563066 5.247195 4.895585 5.290475 4.568991 5.532022 3.141402 6.661645 4.412756 2.045923 2.448406 1.780304 0.000000 6.119590 7.292527 2.103119 7.792676 2.088757 6.568350 4.461874 3.096267 5.349948 2.643222 5.268121 5.328021 2.840940 6.705275 1.107186 7.662403 3.419267 6.843787 5.150707 6.706271 4.074136 7.302096 4.386374 6.892359 4.636853 8.193524 2.541671 3.673884 5.368171 4.489224 0.000000 5.124381 9.011482 2.084641 8.816582 2.104792 7.741311 5.326824 3.871926 6.334741 3.383810 6.336412 6.072725 3.315017 7.680012 1.099470 8.695337 2.694310 8.252621 5.686300 7.494933 4.439633 8.197207 3.500373 8.447589 3.375335 9.702808 3.749224 4.178894 6.169660 5.747263 1.820161 0.000000 7.300960 6.119727 7.794550 2.103165 6.570834 2.088690 4.462788 5.351284 3.096841 5.269566 2.643345 5.328585 6.706774 2.841012 7.663931 1.107185 6.848502 3.419257 6.707029 5.150784 7.303282 4.073928 6.899881 4.387000 8.201658 4.637728 5.367706 4.491588 2.541731 3.673743 7.789922 8.616512 0.000000 9.019032 5.124599 8.816488 2.084622 7.742270 2.104793 5.326984 6.334920 3.872142 6.336781 3.383867 6.072759 7.680035 3.315131 8.694867 1.099457 8.255953 2.694368 7.494908 5.686333 8.197155 4.439670 8.453696 3.501335 9.709237 3.376845 6.168106 5.749045 3.749413 4.178610 8.614329 9.715661 1.820247 0.000000 2.725172 8.759043 4.316897 7.288732 2.095573 6.060088 4.946325 3.938445 5.266629 2.739058 4.801259 6.112442 4.492778 6.528928 3.394291 6.769142 1.105256 6.985646 6.439292 7.239822 5.766401 7.422028 2.171242 7.784410 3.501937 8.973413 3.392018 2.357735 4.038652 4.644993 4.098002 3.643231 6.310737 7.755702 0.000000 3.095408 9.690744 3.705118 8.634776 2.107165 7.484591 5.696971 4.410651 6.376374 3.448929 6.125666 6.662800 4.414004 7.691846 2.719454 8.274781 1.106280 8.282149 6.612320 7.953487 5.628839 8.403275 2.178965 8.877940 2.741322 10.114948 4.078807 3.594147 5.545969 5.795173 3.596088 2.427685 7.907891 9.294149 1.777292 0.000000 8.761394 2.724848 7.286398 4.317173 6.058227 2.095617 4.946406 5.265824 3.938941 4.800065 2.739371 6.113021 6.527730 4.493570 6.765986 3.394200 6.985103 1.105277 7.240100 6.440490 7.421491 5.767649 7.785812 2.171150 8.974392 3.502004 4.036095 4.645352 3.392247 2.357694 6.306425 7.752299 4.097697 3.642961 6.581091 7.808823 0.000000 9.695553 3.094861 8.632367 3.704590 7.483542 2.107100 5.696244 6.375217 4.410362 6.124764 3.448909 6.662191 7.690187 4.413807 8.271981 2.719084 8.283129 1.106260 7.952576 6.612146 8.401842 5.628826 8.881149 2.178862 10.117748 2.741494 5.543443 5.796130 4.079147 3.593748 7.903534 9.291397 3.595831 2.427203 7.810501 9.195321 1.777324 0.000000 7.748700 8.459158 4.519585 6.198591 6.112660 7.119687 3.493212 3.959517 4.671468 5.492665 6.092086 2.179385 3.426248 4.849058 5.854714 7.249450 6.807903 7.772053 1.095897 2.656839 2.156801 4.039569 6.176576 7.167044 6.017531 7.425893 6.058829 5.964445 6.548958 6.245267 6.122669 6.589356 7.440081 8.151802 7.460746 7.572523 8.135584 8.726177 0.000000 8.458647 7.751396 6.198626 4.519571 7.119680 6.112916 3.493241 4.671553 3.959470 6.092050 5.492709 2.179386 4.849100 3.426235 7.249237 5.854825 7.772274 6.808601 2.656837 1.095896 4.039572 2.156808 7.167756 6.177926 7.428516 6.017141 6.549014 6.244670 6.058279 5.965297 7.439524 8.151832 6.122604 6.589378 8.134926 8.726880 7.462194 7.572490 2.379590 0.000000 6.829545 8.928676 2.514179 7.605858 4.730718 7.781645 3.984649 3.462426 5.439264 4.693465 6.474449 3.460465 2.169976 6.198523 4.026955 8.278992 5.458959 8.373425 2.179047 4.638947 1.093430 5.881983 5.020082 7.946035 4.487781 8.631483 5.289830 5.456185 6.757192 6.292982 4.386592 4.506772 8.387927 9.288118 6.365102 5.938324 8.408133 9.444061 2.528839 4.754685 0.000000 8.931439 6.832817 7.605916 2.514105 7.782013 4.730943 3.984711 5.439377 3.462378 6.474480 4.693367 3.460482 6.198594 2.169943 8.278688 4.026855 8.374927 5.459964 4.638971 2.179070 5.882012 1.093429 7.949250 5.022592 8.636327 4.489336 6.756520 6.293035 5.289011 5.456770 8.386645 9.288220 4.385992 4.506714 8.408860 9.445698 6.366514 5.938470 4.754725 2.528894 6.812987 0.000000 2.427552 9.112754 3.569336 6.488082 2.792020 6.158380 3.729468 3.026095 4.442396 2.948337 4.773694 4.413850 3.283013 5.461819 3.657771 6.503407 2.205246 7.299784 4.558853 5.477003 4.088128 5.924231 1.102491 7.779603 2.194854 8.670450 4.048237 2.705855 4.215420 4.959026 4.586571 4.081410 6.027924 7.589807 2.599540 3.100688 7.247394 8.198395 5.427900 6.187205 4.689765 6.881680 0.000000 9.112659 2.427448 6.482164 3.571695 6.153535 2.792614 3.728276 4.439102 3.026426 4.769928 2.948066 4.413965 5.457674 3.285349 6.496575 3.659389 7.296586 2.205341 5.476095 4.561102 5.921370 4.091370 7.778472 1.102497 8.669035 2.194814 4.210254 4.957250 4.047914 2.704558 6.019496 7.582744 4.587936 4.083068 7.244857 8.194135 2.599379 3.100728 6.187207 5.430611 6.878396 4.693872 7.072350 0.000000 2.977108 11.348718 3.887251 9.509784 3.768398 8.960836 6.280911 5.146151 7.272273 4.905033 7.518560 6.758618 4.620351 8.393033 3.849030 9.497655 2.864434 9.919346 6.313963 7.997854 5.302684 8.726663 2.176600 10.318920 1.104696 11.361062 5.814309 5.097867 6.998618 7.394765 4.937774 3.378300 9.062544 10.581654 3.730651 2.553001 9.649378 10.879142 7.021077 8.513723 5.280471 9.716547 3.105726 9.505522 0.000000 2.972703 11.269671 4.055982 8.692892 4.315405 8.599466 5.617470 4.810132 6.639742 5.002913 7.186849 5.817047 4.298224 7.545995 4.523036 8.902575 3.556810 9.691589 5.358221 6.890846 4.622987 7.668453 2.179901 10.007136 1.102572 10.853129 6.060930 5.074781 6.712688 7.286040 5.607303 4.422847 8.430040 9.993451 4.318495 3.771596 9.622063 10.633574 5.923995 7.288355 4.666473 8.575706 2.510749 9.182978 1.789638 0.000000 3.805737 10.146978 2.363176 8.389292 3.118818 8.029414 4.874557 3.763639 6.061177 3.967014 6.555252 5.180337 2.972434 7.148855 2.909881 8.575838 2.885537 8.915903 4.591700 6.473029 3.519191 7.339516 2.165211 9.094511 1.105976 10.063507 4.898911 4.399468 6.264303 6.410895 3.961502 2.810741 8.297733 9.672256 3.918384 3.050727 8.733811 9.936691 5.298257 6.937072 3.497941 8.350787 2.577577 8.191679 1.797728 1.790709 0.000000 11.352140 2.977089 9.504360 3.887204 8.957690 3.768593 6.278566 7.269105 5.144944 7.515941 4.904481 6.756346 8.388781 4.619855 9.492043 3.849633 9.918523 2.864722 7.994793 6.312771 8.722610 5.302351 10.320375 2.176634 11.361993 1.104682 6.994492 7.394378 5.814219 5.096835 9.055066 10.575976 4.938498 3.379444 9.649527 10.877300 3.731009 2.553439 8.510987 7.020100 9.712004 5.280952 9.508022 3.105689 12.240557 11.767370 11.013689 0.000000 11.270179 2.973204 8.685166 4.056975 8.594137 4.315415 5.614205 6.635031 4.808535 7.182535 5.001778 5.814263 7.539888 4.298299 8.894602 4.524042 9.688326 3.556845 6.886891 5.357500 7.662859 4.623758 10.005950 2.179917 10.851410 1.102569 6.707157 7.283965 6.060071 5.073030 8.420270 9.985219 5.608256 4.424488 9.619798 10.629246 4.318523 3.771779 7.285088 5.923798 8.569471 4.668875 9.182841 2.510477 11.764684 11.231153 10.356734 1.789616 0.000000 10.149653 3.805869 8.383811 2.363606 8.025940 3.118575 4.871465 6.057419 3.761655 6.552033 3.965659 5.177384 7.144218 2.971567 8.570186 2.910763 8.914690 2.885351 6.469420 4.589995 7.335049 3.518629 9.095595 2.165158 10.064525 1.105997 6.259637 6.409627 4.897974 4.397653 8.290338 9.666740 3.962407 2.812524 8.733220 9.934735 3.918201 3.050672 6.933856 5.296889 8.345969 3.498705 8.193658 2.577746 11.013925 10.359521 9.724345 1.797687 1.790804 0.000000 C20H24Cl2N2O2 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 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,10,11,15,16,23,24,12,8,9,13,14,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3CCC3C3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s7;s3s8;s4s9;s3s5;s4s6;s5;s6;s12;s12;s13s19;s14s20;s1s17;s2s18;s23;s24;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589744 0.0940869 0.0924393 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= 22578 NPrTT= 112244 LenC2= 18985 LenP2D= 57997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.92D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 302 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.72177398652 -1954.82366774096 -0.101893754438 -1955.02033070911 -0.196662968152 -1955.02571965734 -0.005388948226 -1955.04765620595 -0.021936548610 -1955.05009541976 -0.002439213817 -1955.05020905726 -0.000113637500 -1955.05024563012 -0.000036572857 -1955.05006840636 0.000177223763 -1955.05007884925 -0.000010442890 -1955.05007662723 0.000002222014 -1955.05007954990 -0.000002922667 -1955.05007963102 -0.000000081122 -1955.05007963268 -0.000000001657 -1955.05007963284 -0.000000000155 -1955.05007963281 0.000000000022 -1955.05007963 16 1.947293416242e+03 -9.969596293815e+03 3.380216815841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.55D+02 1.41D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.71D+02 3.21D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.68D-01 7.22D-02. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 2.63D-04 1.05D-03. 96 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 4.74D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.92D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.45D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.266 0.181 250.637 41.458 -0.040 232.585 507.015 0.652 478.039 147.070 0.074 475.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10474.600S 2018-02-21T11:39:34.000+01:00 -100.67719 -100.67718 -18.79086 -18.79084 -14.02300 -14.02299 -9.98831 -9.98831 -9.96982 -9.96981 -9.96447 -9.96445 -9.95180 -9.95178 -9.94830 -9.94830 -9.93582 -9.92510 -9.92507 -9.91829 -9.91217 -9.91216 -9.90745 -9.90744 -9.89434 -9.89433 -9.15595 -9.15594 -6.98112 -6.98111 -6.96844 -6.96843 -6.96828 -6.96828 -0.97093 -0.97083 -0.86932 -0.86864 -0.80174 -0.76995 -0.76968 -0.75505 -0.72896 -0.69682 -0.69263 -0.68328 -0.67953 -0.65650 -0.65241 -0.64630 -0.62284 -0.59702 -0.58770 -0.56104 -0.54648 -0.53631 -0.52869 -0.51553 -0.49200 -0.49024 -0.47208 -0.47057 -0.45449 -0.45013 -0.44113 -0.42320 -0.41889 -0.41020 -0.40750 -0.40267 -0.40007 -0.39717 -0.39642 -0.39310 -0.38899 -0.38732 -0.37450 -0.37368 -0.36507 -0.36191 -0.35157 -0.34605 -0.33539 -0.33389 -0.33058 -0.32859 -0.32663 -0.32443 -0.31716 -0.31473 -0.31170 -0.30638 -0.29601 -0.29326 -0.25360 -0.25221 -0.24963 -0.24743 -0.24691 -0.24383 -0.19761 -0.19656 -0.19412 -0.18535 -0.06985 -0.04490 -0.03229 -0.03221 -0.01580 0.03957 0.04103 0.04476 0.05194 0.06167 0.07552 0.08212 0.08810 0.09252 0.09694 0.10092 0.10110 0.10451 0.10601 0.11140 0.11751 0.11883 0.12202 0.12352 0.12992 0.13898 0.14000 0.14688 0.14924 0.15325 0.15479 0.16045 0.16488 0.16759 0.16848 0.17434 0.18153 0.18673 0.18863 0.19353 0.19377 0.20008 0.20556 0.20793 0.21641 0.22256 0.22572 0.22803 0.24242 0.24692 0.25271 0.25461 0.26319 0.26633 0.26656 0.28256 0.28371 0.28602 0.28808 0.29593 0.29827 0.30157 0.31014 0.31825 0.32069 0.32416 0.32772 0.32778 0.33145 0.33764 0.34300 0.35588 0.35855 0.36215 0.36339 0.36789 0.37079 0.37695 0.37930 0.38215 0.38362 0.39149 0.39608 0.39838 0.40029 0.40426 0.40836 0.42549 0.42657 0.43795 0.44073 0.44378 0.46481 0.46748 0.47363 0.47725 0.48338 0.50324 0.50325 0.51008 0.52667 0.53951 0.54322 0.55671 0.55785 0.56325 0.57403 0.58872 0.60457 0.62561 0.63183 0.63959 0.64523 0.67201 0.69059 0.69735 0.70766 0.71816 0.72075 0.72115 0.72677 0.73303 0.73893 0.74395 0.77854 0.78541 0.80370 0.80834 0.81307 0.83451 0.84569 0.84732 0.86076 0.86834 0.87289 0.89679 0.90244 0.91125 0.91263 0.92927 0.94283 0.94736 0.96344 0.96895 0.96968 0.98530 0.98950 0.99470 1.00733 1.01580 1.03928 1.06184 1.06683 1.07290 1.07633 1.09179 1.10018 1.10611 1.12786 1.13411 1.13732 1.14734 1.14827 1.14911 1.15837 1.16558 1.19224 1.20722 1.21766 1.23318 1.25386 1.26807 1.28162 1.31103 1.31830 1.32684 1.33693 1.37464 1.43186 1.43795 1.46579 1.47968 1.48823 1.51479 1.81395 1.84342 5.91507 5.91535 5.92532 5.92571 5.94225 5.94268 8.69377 8.70123 22.27705 22.45761 22.47211 22.48850 22.50364 22.52235 22.56400 22.58836 22.59243 22.60175 22.61917 22.62337 22.63402 22.63492 22.66883 22.68829 22.73230 22.75418 22.79060 22.79823 31.49069 31.54221 41.57849 41.59147 217.56949 217.57781 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 47 48 49 50 Cl Cl O O N N C 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 H H H H -0.095828 -0.095820 -0.280309 -0.280352 -0.075761 -0.075748 0.144909 0.116567 0.116715 -0.468769 -0.468895 0.447473 0.176264 0.176213 -0.368650 -0.368582 -0.397697 -0.397678 -0.451778 -0.451805 -0.421919 -0.421925 -0.313639 -0.313641 -0.652078 -0.652041 0.233796 0.235185 0.233860 0.235115 0.241476 0.231764 0.241452 0.231760 0.248295 0.227315 0.248311 0.227288 0.244963 0.244965 0.258323 0.258341 0.285394 0.285370 0.222622 0.239687 0.268597 0.222648 0.239674 0.268573 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.095828 -0.095820 -0.280309 -0.280352 -0.075761 -0.075748 0.144909 0.116567 0.116715 0.000213 0.000081 0.447473 0.176264 0.176213 0.104590 0.104630 0.077913 0.077921 -0.206815 -0.206840 -0.163597 -0.163584 -0.028245 -0.028270 0.078828 0.078854 0.00000 7.93400483e-04 -7.53923467e-02 6.00957440e-04 3.01265862e+02 1.81017217e-01 2.50636780e+02 4.14578261e+01 -3.99773361e-02 2.32584914e+02 -15.2110 -11.6094 -5.1208 -2.5475 -0.0018 -0.0015 0.0017 20.4893 23.6972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9267 20.4288 23.6433 32.4512 42.8442 55.1337 87.3708 103.7464 104.9504 140.0475 147.0165 164.7272 187.7712 203.1874 213.1617 238.3772 250.7787 255.8216 262.1369 270.1609 292.7331 328.0369 333.4361 334.1630 358.5424 371.0281 378.1166 404.7787 414.1517 421.4491 429.4478 441.5496 443.1162 460.6943 467.5344 503.1086 525.7986 559.9362 586.0027 594.1370 619.3421 620.0023 649.3241 658.1665 668.2594 713.6709 729.1980 772.2107 778.5785 802.0108 817.9018 834.4788 847.3787 854.6072 856.0835 870.9017 883.1055 914.1471 917.7922 947.3884 953.8004 956.7324 974.5804 987.1818 1004.6697 1005.5429 1007.7205 1026.6201 1057.8229 1071.6360 1091.0281 1115.1852 1126.1245 1126.3783 1150.8306 1152.4531 1166.8152 1169.2838 1184.2803 1186.3261 1200.4051 1207.4695 1213.1121 1222.6188 1225.6021 1233.2976 1245.0571 1283.7792 1292.7542 1319.9678 1320.4731 1338.4353 1342.8099 1343.6471 1351.4271 1353.7808 1357.3818 1360.6482 1379.6678 1389.8874 1391.4754 1395.0661 1397.0170 1400.2176 1419.9453 1439.9835 1445.5977 1448.8045 1449.7098 1458.1761 1462.5654 1471.5939 1471.9803 1475.7893 1476.3586 1488.6589 1519.4027 1562.7729 1615.5599 1620.7620 2939.5562 2943.9278 2983.1612 2983.2226 2990.7462 2990.8168 2999.5590 2999.8009 3056.5039 3056.5168 3070.2711 3070.3729 3078.2624 3080.7413 3082.2452 3082.9447 3103.6106 3103.7504 3118.7022 3118.8239 3130.4061 3133.6295 3171.7515 3172.4626 9.7211 8.3980 9.4382 5.8572 3.8679 4.0567 5.0569 2.5800 3.0102 7.1197 3.8563 5.5983 4.5579 4.4525 3.3750 3.0753 1.2168 1.2131 2.5701 3.6098 4.9449 3.1759 3.3023 4.0153 4.4105 5.6530 3.1221 4.8347 1.9333 4.3842 1.8850 2.5381 2.6875 7.7092 4.2376 3.7826 4.5581 4.2982 7.1493 5.0696 4.0785 3.9439 4.8174 5.2909 3.8862 5.3169 8.2931 4.7957 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