Gaussian 09 GINC-KIMIK2030 CBGUSER 000129772 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.68160319999976 0 1 AuxInfo=1/0/N:11,10,9,22,23,24,25,21,17,14,16,15,19,8,26,20,7,12,13,18,6,1,2,5,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,18.3,19.3,20.3,26.1/rA:47ClFOO1NCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s7;s5s12;s8;s5;s12;s13;s3s4s14;s15;s2s16;s17s20;s19;s19;s22;s23;s1s24s25;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s21;s22;s23;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10412.inp" -scrdir="/scratch/" chk=000129772.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129772 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 35 19 16 16 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 22 22 23 23 24 24 25 25 26 20 18 45 18 6 13 15 7 8 27 9 12 28 10 14 29 11 30 31 11 32 33 34 35 13 16 17 18 36 37 19 38 39 20 40 21 41 22 23 21 42 24 43 25 44 26 46 26 47 1.721 1.3392 1.3579 0.9809 1.2218 1.48 1.4053 1.448 1.5599 1.5399 1.1002 1.5343 1.5023 1.096 1.5331 1.5363 1.0959 1.519 1.0972 1.0992 1.523 1.0953 1.0983 1.0951 1.0963 1.403 1.3854 1.3875 1.5016 1.0958 1.0968 1.5013 1.0975 1.0969 1.3937 1.0843 1.399 1.0843 1.3898 1.3899 1.4025 1.0868 1.395 1.0849 1.3949 1.0852 1.395 1.087 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 13 5 5 5 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 7 7 7 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 7 7 13 5 5 12 8 8 8 18 18 36 5 5 5 19 19 38 12 12 20 13 13 21 3 3 4 15 15 22 2 2 16 17 17 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 45 13 15 15 7 8 27 8 27 27 9 12 28 12 28 28 10 14 29 14 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 13 16 16 12 17 17 18 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 4 14 14 22 23 23 16 21 21 20 42 42 24 43 43 25 44 44 26 46 46 26 47 47 24 25 25 111.8814 104.7805 122.6027 119.8029 105.4719 113.9418 107.4845 114.495 106.3189 108.6575 115.1371 99.6552 109.8396 109.2428 110.6992 111.8423 112.8032 109.9083 109.8164 110.7654 106.3789 106.945 113.1247 109.5208 110.6628 109.6996 107.9677 105.5818 112.5609 111.68 108.5755 109.547 108.688 105.4993 110.5185 110.1794 109.2269 110.9886 109.3197 106.509 109.1344 128.6204 122.185 111.7525 128.6835 119.5633 111.4532 111.4018 110.7629 110.2084 106.8384 105.9372 111.9788 108.9332 112.3485 108.9689 110.7498 103.4587 118.0491 121.2609 120.6895 118.9212 122.2417 118.8331 123.7618 109.4898 126.7483 119.653 119.6405 120.7064 119.8536 119.6742 120.4678 120.8095 119.6617 119.5288 119.6463 121.5652 118.7785 119.652 121.4557 118.8847 119.999 119.2029 120.7977 120.001 119.1934 120.8053 119.9945 120.01 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 45 45 13 13 13 15 15 15 6 6 15 15 6 6 6 13 13 13 5 5 5 8 8 8 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 9 9 28 28 6 6 6 14 14 14 29 29 29 6 6 6 10 10 10 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 16 16 7 7 13 13 5 5 12 12 8 8 36 36 37 37 5 5 38 38 39 39 12 12 40 40 13 13 41 41 15 15 23 23 15 15 22 22 2 2 16 16 19 19 43 43 19 19 44 44 22 22 46 46 23 23 47 47 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 6 6 6 6 6 6 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 14 7 8 27 7 8 27 12 17 12 17 19 38 39 19 38 39 9 12 28 9 12 28 9 12 28 10 14 29 10 14 29 10 14 29 11 30 31 11 30 31 11 30 31 13 16 13 16 13 16 11 32 33 11 32 33 11 32 33 18 36 37 18 36 37 18 36 37 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 5 17 5 17 20 40 20 40 21 41 21 41 3 4 3 4 3 4 22 23 22 23 22 23 2 21 2 21 20 42 20 42 24 43 24 43 25 44 25 44 17 42 17 42 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 24 -0.1152 179.9016 28.7223 155.1355 -84.4104 169.8849 -63.7019 56.7522 -16.6872 163.6157 -159.1832 21.1198 -53.6549 66.9439 -179.0357 82.0157 -157.3855 -43.365 87.6212 -29.0653 -146.6201 -38.4526 -155.1391 87.3061 -158.4331 84.8804 -32.6744 -79.6134 156.2402 38.8535 41.9235 -82.2229 160.3905 160.5922 36.4458 -80.9409 45.0262 167.7298 -76.2754 156.1278 -81.1686 34.8261 -80.288 42.4156 158.4103 19.5919 -163.2204 -101.4574 75.7303 135.6373 -47.175 -53.0664 -176.7807 67.3084 70.6074 -53.1068 -169.0178 -173.5225 62.7633 -53.1476 -177.988 58.4626 -59.1826 56.6908 -66.8586 175.4962 -58.8272 177.6234 59.9782 -54.8567 68.1681 -175.1644 -177.4609 -54.4361 62.2314 67.9535 -169.0217 -52.3542 59.4142 -63.1388 179.6663 -175.6954 61.7516 -55.4433 -60.8959 176.5511 59.3563 -2.7877 176.9404 179.8083 -0.4636 -176.9819 2.7619 -0.1215 179.6223 -179.6387 1.0945 0.6848 -178.582 -120.086 59.9315 4.1385 -175.844 118.7905 -61.192 -90.0621 89.9974 149.3598 -30.5806 36.1935 -143.747 -178.7583 0.4705 1.4963 -179.2749 -0.3438 179.6727 178.9483 -1.0352 -179.9327 -1.099 0.0071 178.8408 179.9417 0.9551 0.0018 -178.9848 178.9858 -1.0306 -0.2444 179.7392 -0.0162 179.7458 -178.8824 0.8795 -0.0017 -179.8022 179.011 -0.7894 179.9503 0.0164 0.1922 -179.7417 -179.9413 -0.0074 -0.1441 179.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17648 LenP2D= 55296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00231 0.00425 0.00552 0.00615 0.00727 0.01165 0.01461 0.01523 0.01626 0.01748 0.01961 0.02005 0.02078 0.02110 0.02121 0.02145 0.02156 0.02157 0.02158 0.02167 0.02172 0.02185 0.02195 0.02205 0.02219 0.02231 0.02266 0.02269 0.03583 0.03802 0.03924 0.04162 0.04226 0.04382 0.04388 0.04577 0.04859 0.04898 0.05199 0.05270 0.05565 0.05724 0.06087 0.06272 0.06564 0.06595 0.07488 0.07964 0.08004 0.08280 0.08362 0.09244 0.10331 0.10692 0.12158 0.12869 0.13064 0.13611 0.14952 0.15812 0.15992 0.15999 0.16002 0.16002 0.16034 0.16043 0.16161 0.17705 0.18659 0.19335 0.20599 0.22016 0.22101 0.22192 0.22458 0.22713 0.23267 0.23709 0.24312 0.24490 0.24770 0.24991 0.24997 0.25383 0.26629 0.26867 0.27766 0.28614 0.29147 0.29171 0.29831 0.29958 0.30638 0.32329 0.32910 0.33399 0.33674 0.33770 0.33887 0.33923 0.33992 0.34038 0.34101 0.34117 0.34142 0.34190 0.34212 0.34388 0.34600 0.35164 0.35183 0.35243 0.35386 0.35469 0.35506 0.35608 0.38566 0.39351 0.42345 0.42544 0.42763 0.43104 0.44469 0.45961 0.46144 0.46584 0.47090 0.47166 0.47388 0.49372 0.50730 0.51258 0.54866 0.93433 RFO step: Lambda=-5.72898909D-07. 1 2 3 0.00199533 0.00000196 0.00000000 0.00000167 0.00000133 0.00000133 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 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 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2.09533 2.09094 2.69966 2.64761 2.67156 2.86604 2.08444 2.09798 2.89745 2.08900 2.08797 2.66817 2.06806 2.67971 2.06848 2.68417 2.67845 2.65287 2.06746 2.66790 2.07006 2.67296 2.07324 2.66289 2.06698 2.65856 2.06687 1.90679 1.87519 2.09287 2.13769 1.78944 1.99016 1.87935 2.03133 1.87915 1.88627 1.97590 1.76592 1.92499 1.90919 1.91017 1.97539 1.96242 1.92206 1.89095 1.95555 1.88534 1.84204 1.96832 1.89673 1.89545 1.93994 1.89658 1.86344 1.95660 1.91140 1.89706 1.93877 1.89446 1.86261 1.91748 1.92594 1.91381 1.93167 1.91770 1.85639 1.88908 2.27692 2.11109 1.91857 2.25980 2.10446 1.95451 1.97390 1.91588 1.90091 1.85599 1.85643 2.00179 1.90070 1.87286 1.90369 1.92632 1.85246 2.04844 2.13685 2.09789 2.07238 2.12841 2.08239 2.12496 1.94663 2.21131 2.11222 2.10188 2.06890 2.06535 2.07035 2.14749 2.08242 2.11269 2.08805 2.11279 2.09341 2.07696 2.11651 2.09311 2.07356 2.07299 2.10912 2.10106 2.06929 2.10919 2.10471 2.07753 2.07980 2.12586 0.02292 -3.09437 0.52968 2.74087 -1.44950 3.07984 -0.99216 1.10066 -0.29468 2.87588 -2.82624 0.34433 -0.92409 1.21432 -3.07076 1.53523 -2.60955 -0.61144 1.49670 -0.54416 -2.63959 -0.68775 -2.72861 1.45915 -2.80716 1.43517 -0.66027 -1.34693 2.74204 0.73545 0.73169 -1.46253 2.81407 2.84733 0.65312 -1.35348 0.81951 2.97866 -1.28363 2.77423 -1.34981 0.67108 -1.33555 0.82360 2.84449 0.39388 -2.86788 -1.69526 1.32616 2.45309 -0.80868 -0.91141 -3.07163 1.18278 1.26450 -0.89572 -2.92450 -2.99706 1.12591 -0.90287 -2.79859 1.32880 -0.74129 1.28649 -0.86930 -2.93939 -0.76124 -2.91703 1.29607 -1.00344 1.13115 -3.11278 -3.13850 -1.00391 1.03535 1.09906 -3.04954 -1.01028 1.05200 -1.07919 -3.12420 -3.08636 1.06563 -0.97938 -1.04370 3.10830 1.06329 -0.07875 3.03687 -3.11378 0.00184 -3.01942 0.12526 -0.01100 3.13368 3.11305 -0.02670 0.00310 -3.13666 -2.66854 0.49883 -0.47222 2.69515 1.52195 -1.59386 -1.12219 1.99845 3.02419 -0.13835 0.99547 -2.16707 -3.12517 0.01603 0.01341 -3.12858 0.00148 3.13478 3.14129 -0.00860 3.12775 -0.00633 0.00671 -3.12736 -3.13085 0.01001 -0.00969 3.13117 3.12978 -0.00363 -0.01141 3.13836 0.00009 3.13867 3.13423 -0.01037 0.00574 -3.13753 -3.13513 0.00479 3.13772 -0.00423 -0.00088 3.14036 -3.14059 0.00137 0.00268 -3.13855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000032 0.009658 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.561022e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 22 22 23 23 24 24 25 25 26 20 18 45 18 6 13 15 7 8 27 9 12 28 10 14 29 11 30 31 11 32 33 34 35 13 16 17 18 36 37 19 38 39 20 40 21 41 22 23 21 42 24 43 25 44 26 46 26 47 1.8254 1.4162 1.4012 0.9964 1.2524 1.5022 1.4149 1.4754 1.5662 1.5485 1.1175 1.5608 1.5255 1.1052 1.5511 1.5506 1.1071 1.5433 1.1066 1.1076 1.5449 1.1068 1.108 1.1088 1.1065 1.4286 1.4011 1.4138 1.5167 1.103 1.1103 1.5334 1.1055 1.105 1.412 1.0944 1.418 1.0946 1.4205 1.4173 1.4039 1.0941 1.4117 1.0955 1.4145 1.0971 1.4093 1.0938 1.4069 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 18 6 6 13 5 5 5 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 7 7 7 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 7 7 13 5 5 12 8 8 8 18 18 36 5 5 5 19 19 38 12 12 20 13 13 21 3 3 4 15 15 22 2 2 16 17 17 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 45 13 15 15 7 8 27 8 27 27 9 12 28 12 28 28 10 14 29 14 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 13 16 16 12 17 17 18 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 4 14 14 22 23 23 16 21 21 20 42 42 24 43 43 25 44 44 26 46 46 26 47 47 24 25 25 109.2489 107.443 119.9338 122.5027 102.5325 114.0069 107.669 116.3997 107.6733 108.0808 113.2279 101.1781 110.2828 109.3981 109.4449 113.1667 112.4366 110.1353 108.3282 112.0714 108.023 105.5176 112.7785 108.672 108.6101 111.1447 108.6637 106.7665 112.112 109.5155 108.69 111.0872 108.5319 106.7245 109.8591 110.3529 109.6508 110.6752 109.8815 106.3617 108.2429 130.4473 120.9609 109.9294 129.478 120.5727 111.9682 113.1072 109.7872 108.9137 106.3238 106.3723 114.7129 108.9232 107.3053 109.0728 110.3264 106.1436 117.3703 122.4272 120.2023 118.7352 121.9508 119.3139 121.7544 111.551 126.6788 121.0164 120.4418 118.532 118.3443 118.6258 123.0299 119.3256 121.0444 119.6283 121.056 119.9358 119.007 121.2707 119.9301 118.7992 118.7818 120.8495 120.3685 118.5699 120.8411 120.589 119.0364 119.1763 121.7873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 D139 D140 D141 D142 D143 D144 D145 D146 45 45 13 13 13 15 15 15 6 6 15 15 6 6 6 13 13 13 5 5 5 8 8 8 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 9 9 28 28 6 6 6 14 14 14 29 29 29 6 6 6 10 10 10 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 16 16 7 7 13 13 5 5 12 12 8 8 36 36 37 37 5 5 38 38 39 39 12 12 40 40 13 13 41 41 15 15 23 23 15 15 22 22 2 2 16 16 19 19 43 43 19 19 44 44 22 22 46 46 23 23 47 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 6 6 6 6 6 6 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 14 7 8 27 7 8 27 12 17 12 17 19 38 39 19 38 39 9 12 28 9 12 28 9 12 28 10 14 29 10 14 29 10 14 29 11 30 31 11 30 31 11 30 31 13 16 13 16 13 16 11 32 33 11 32 33 11 32 33 18 36 37 18 36 37 18 36 37 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 5 17 5 17 20 40 20 40 21 41 21 41 3 4 3 4 3 4 22 23 22 23 22 23 2 21 2 21 20 42 20 42 24 43 24 43 25 44 25 44 17 42 17 42 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 1.3248 -177.3206 30.3251 157.0247 -83.0785 176.5126 -56.7878 63.109 -16.866 164.7789 -161.9895 19.6554 -53.0376 69.513 -175.9877 87.9501 -149.4993 -35.0 85.7946 -31.1562 -151.1929 -39.3504 -156.3012 83.6621 -160.8049 82.2443 -37.7924 -77.2238 157.016 42.0782 41.8728 -83.8875 161.1747 163.1115 37.3512 -77.5866 46.9182 170.6207 -73.5881 158.9288 -77.3688 38.4225 -76.5561 47.1463 162.9376 22.5571 -164.3291 -97.1648 75.9489 140.5206 -46.3656 -52.2083 -175.9896 67.7659 72.4939 -51.2874 -167.5319 -171.6881 64.5307 -51.7139 -160.3941 76.0929 -42.5405 73.6389 -49.8741 -168.5075 -43.6888 -167.2018 74.1648 -57.4861 64.8156 -178.3442 -179.8102 -57.5085 59.3317 62.9894 -174.7088 -57.8686 60.2851 -61.8251 -178.9959 -176.8174 61.0723 -56.0984 -59.7812 178.1085 60.9377 -4.5159 174.0095 -178.4079 0.1175 -173.0115 7.168 -0.6425 179.537 178.378 -1.5224 0.1741 -179.7263 -152.7171 28.7191 -26.8753 154.5609 87.3819 -91.1819 -64.1895 114.6571 173.3408 -7.8126 57.1213 -124.032 -179.0497 0.9236 0.775 -179.2517 0.0811 179.6039 179.9842 -0.493 179.2685 -0.3198 0.4004 -179.1879 -179.4426 0.5238 -0.5677 179.3986 179.3223 -0.2073 -0.6509 179.8195 0.0002 179.8302 179.5922 -0.5777 0.3275 -179.7608 -179.6392 0.2725 179.7703 -0.2526 -0.0606 179.9165 -179.9314 0.0915 0.1567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.000000 10.730408 7.654656 5.371303 5.359809 4.681394 4.030398 3.535979 3.523183 2.180485 2.184842 1.106479 4.665258 5.167985 4.164204 5.747846 5.507048 6.356764 4.834783 6.810715 6.618085 7.002277 7.683888 7.237417 8.799263 8.413409 9.107669 4.993763 3.940319 4.330663 2.532019 2.485124 2.515955 2.508460 1.773401 0.000000 7.930825 8.246569 2.463331 3.296518 4.409550 2.960896 3.268007 2.227892 3.607247 2.793186 2.871008 4.732277 5.223859 1.102996 5.191485 5.827916 6.630843 2.145092 5.372903 7.091735 7.456426 6.086791 5.337976 6.700150 6.026972 6.658529 3.063818 2.943887 3.078113 4.183281 4.497156 2.969989 3.853938 2.223169 3.797483 0.000000 6.170283 8.246844 2.863313 2.971299 3.946617 2.648829 3.590810 2.191563 4.473008 3.521055 4.093843 4.736388 4.888645 1.110323 4.353780 5.933441 6.189607 2.116542 4.082968 7.013615 7.150305 4.728930 3.855936 5.135336 4.342637 4.947613 2.210188 3.390129 2.561559 5.220094 5.178757 3.810269 4.345113 3.770436 5.126509 1.771959 0.000000 6.623090 7.544327 6.136184 4.393267 2.111108 2.917195 4.240344 2.913705 4.718690 3.573681 4.791475 4.435225 3.376021 4.211080 1.105479 5.744641 4.062523 4.745740 2.163577 6.134563 5.464263 3.463983 2.623230 4.627743 4.035261 4.829224 3.367099 5.098211 2.188214 5.796650 4.417757 4.148099 3.105829 5.483280 5.480096 5.093882 4.368656 0.000000 6.654628 6.443250 7.623320 6.068506 2.089888 3.474067 4.464309 4.148361 5.116405 4.794578 5.674598 4.034728 2.655254 5.463239 1.104960 5.096007 2.738515 6.271582 2.179264 5.096688 4.141410 2.864282 3.305874 4.207679 4.525233 4.859569 3.798166 5.386007 3.715287 6.060636 4.635500 5.585696 4.223189 6.432450 6.359762 6.222878 5.443472 1.767001 0.000000 9.598292 2.652047 8.364013 8.479740 4.520015 4.337871 2.989794 5.629151 3.520381 5.832850 4.980668 2.192050 3.468616 6.219018 5.890032 1.094395 3.962539 7.710219 6.469769 2.178572 3.456420 6.238035 7.593427 7.183383 8.401048 8.198728 4.562465 2.979442 6.458451 3.120580 3.762137 6.873156 5.960906 5.189718 5.575765 5.906519 6.225806 6.624336 6.122852 0.000000 7.620278 4.597227 9.081026 7.882365 2.897337 4.276704 4.589442 5.450954 5.286454 5.961645 6.346005 3.472326 2.198834 6.724669 2.945890 3.962996 1.094600 7.834163 3.708673 3.423892 2.174588 3.566997 5.088766 4.862150 6.079133 5.960843 4.552725 5.469046 5.394508 5.933812 4.703775 6.948170 5.406531 7.109967 6.981700 7.236224 6.639236 3.833925 2.207902 5.056806 0.000000 9.172940 2.639457 10.702332 9.887756 4.730297 5.761408 5.414548 7.162231 6.047968 7.542613 7.445588 3.915785 3.438832 8.290318 5.268822 3.453330 2.192715 9.606900 5.878699 2.164840 1.094085 5.349060 7.296015 6.410095 8.121560 7.716329 5.964939 6.071644 7.400430 6.271895 5.522757 8.623700 7.093738 8.117021 7.998366 8.535385 8.166554 6.199449 4.697875 4.338946 2.518234 0.000000 4.961864 5.703089 8.036012 7.005167 3.086308 3.846257 4.627035 5.035016 5.912622 6.181339 6.740976 3.910080 2.954224 5.812554 2.781328 4.633297 2.883139 6.882903 2.184265 4.541184 3.792575 1.095471 3.436192 2.166302 3.925783 3.417934 3.402523 5.115730 4.875688 6.634217 5.819755 7.063664 6.039119 7.165850 7.672587 6.451306 5.291371 3.837094 2.798441 5.561595 2.775829 4.300003 0.000000 4.963391 9.144811 5.413962 3.547063 3.793932 3.904273 5.469064 3.539254 6.242518 4.693466 6.029488 5.917237 5.059401 4.050905 2.766677 7.248593 5.812933 4.117907 2.182728 7.755925 7.167786 3.438230 1.097129 3.923081 2.167869 3.416022 3.748852 5.974312 2.556297 7.299878 6.279191 4.925140 4.689504 6.368494 6.857796 5.138570 3.829745 2.367480 3.563112 8.025521 5.586145 7.900161 4.350687 0.000000 8.613981 11.585044 0.996443 2.392106 6.953777 5.778297 6.554861 4.467473 6.699367 4.828142 5.504610 7.959383 8.113332 3.279545 7.139035 9.171809 9.453589 1.968927 7.054682 10.352181 10.503401 8.028713 6.317182 8.333119 6.688064 7.706650 5.769126 6.366142 4.530717 7.360981 7.390133 4.163143 5.737247 4.953354 6.046395 3.438782 3.695985 6.625523 8.206679 9.332089 9.802504 11.536604 8.740851 5.714272 0.000000 2.921961 7.528393 8.613821 7.765695 5.240800 5.538683 6.430687 6.494497 7.883061 7.902668 8.533822 5.965967 5.301785 6.776777 4.755081 6.589381 5.330670 7.644282 3.459421 6.573509 6.010382 2.184747 3.919825 1.093836 3.447616 2.177427 4.693701 6.588804 6.238730 8.567936 8.009562 8.630586 7.975828 8.721563 9.565665 7.453238 5.925884 5.601417 4.967781 7.324905 5.210509 6.387765 2.503928 5.016850 9.226781 0.000000 2.926916 10.380495 6.243827 4.885183 5.687365 5.580772 7.061775 5.420630 8.134523 6.804763 7.985591 7.437756 6.706772 5.346500 4.747891 8.630671 7.340710 5.297630 3.460345 9.095466 8.549955 3.924137 2.187094 3.449450 1.093769 2.177543 4.952241 7.276619 4.659990 9.093965 8.350223 6.992135 7.011681 8.081288 8.927194 6.353982 4.670900 4.719926 5.436005 9.334137 7.116229 9.203373 5.019512 2.503849 6.437760 4.347057 0.000000 0.1867361 0.1425806 0.0902743 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17545 LenP2D= 54791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 291 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1575.93784585858 -1575.99713763099 -0.059291772404 -1576.30061403943 -0.303476408443 -1575.88088247998 0.419731559454 -1576.38241220606 -0.501529726082 -1576.41293697819 -0.030524772129 -1576.41627715018 -0.003340171997 -1576.41647196060 -0.000194810416 -1576.41648711473 -0.000015154131 -1576.41662467143 -0.000137556703 -1576.41663346385 -0.000008792415 -1576.41663082932 0.000002634531 -1576.41663421054 -0.000003381219 -1576.41663432397 -0.000000113430 -1576.41663432869 -0.000000004726 -1576.41663432889 -0.000000000199 -1576.41663432893 -0.000000000035 -1576.41663432888 0.000000000051 -1576.41663433 18 1.571411100052e+03 -8.660651392359e+03 3.031538001939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 8.79036373e-01 -5.10845250e-01 -2.51273372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 9 8 8 7 6 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 -0.000126149 0.038001612 0.026573800 -0.045406702 -0.021309953 0.023607935 0.008988679 -0.023144871 0.019653760 0.021578478 0.024186011 -0.032004028 -0.013139190 -0.024113512 0.000028139 0.019772187 -0.000945251 -0.000489614 -0.003170140 0.005961780 -0.004639515 0.002867778 0.000530579 -0.002304357 0.000008666 -0.007775773 -0.001414693 -0.003089859 -0.003615690 -0.005281402 0.003913521 -0.004585854 0.000577654 0.002172615 -0.001241748 0.010421218 0.001234144 0.001989514 -0.005710822 -0.004364185 0.004379099 0.006396840 0.015520556 0.005832395 -0.009773060 0.002664948 -0.006433175 0.005831344 -0.009621244 0.004268122 -0.008527339 -0.030317546 -0.004858239 0.017912207 -0.001774283 -0.012645507 -0.018049600 0.032077164 0.023161691 -0.026100604 -0.012091367 -0.002556423 -0.000009599 -0.008672944 0.008127059 0.003757969 0.007154855 0.006393961 0.005466195 -0.013865040 0.004637694 0.002845753 0.014089192 0.003658944 0.004760165 -0.000041480 -0.024770819 -0.016813676 0.001658430 0.007814675 0.007052800 0.003661963 -0.000929672 0.004840321 0.000451190 0.007390963 -0.004195691 -0.003490145 -0.003394359 0.005108352 -0.004417395 0.002545149 -0.004511720 0.007619241 0.002877609 -0.001065955 -0.004378847 -0.000400408 -0.005383062 0.005510706 0.000347026 0.006296749 0.002098251 -0.006329971 -0.002076546 0.001012925 -0.004029521 0.001837748 -0.003256436 0.007814270 0.000068446 0.006840880 -0.001617539 -0.002226100 -0.007156999 -0.006120652 0.001048957 -0.000207329 -0.004335763 0.006181457 -0.000746755 0.004397572 -0.005268230 -0.005978446 0.000449432 -0.000819430 -0.004350640 -0.003562301 -0.002325331 0.005551464 -0.003420808 -0.003158147 0.013078980 -0.001012448 -0.003423748 -0.003577446 0.004258505 0.002479868 0.003713751 0.004126591 0.002824594 0.045406702 0.011175522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1576.44403725033 -1576.44425646767 -0.000219217340 -1576.44424699746 0.000009470206 -1576.44426061176 -0.000013614297 -1576.44428972807 -0.000029116313 -1576.44429384656 -0.000004118484 -1576.44429111225 0.000002734301 -1576.44429610202 -0.000004989769 -1576.44429636821 -0.000000266182 -1576.44429636963 -0.000000001426 -1576.44429636986 -0.000000000230 -1576.44429636991 -0.000000000045 -1576.44429636987 0.000000000032 -1576.44429637 13 1.569625403825e+03 -8.574130232596e+03 2.989387947609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97457 1.01045 1.08772 0.92773 1.80308 1.78780 1.79667 0.22732 0.22862 0.22814 0.92711 0.73139 0.84202 0.96823 0.68468 0.86270 1.13098 0.86134 1.02453 0.91739 1.19574 1.35475 1.36648 0.39802 0.48304 0.48490 1.13239 0.85934 0.95641 0.88805 1.00664 1.24483 1.18939 0.21718 0.49259 0.42300 1.13254 0.85915 0.97694 0.85271 1.28410 1.02515 1.06566 0.43189 0.34071 0.27165 1.15922 0.83093 0.81282 0.78863 0.94355 1.05710 1.05833 0.08101 0.25816 0.19016 1.17440 0.81392 0.72441 0.66749 0.85656 0.90168 0.81780 0.02263 0.13395 0.02789 1.17430 0.81395 0.71660 0.67602 0.85440 0.85933 0.91578 0.05084 0.00728 0.23013 1.17430 0.81403 0.71816 0.62756 0.85101 0.90574 0.86958 0.01101 0.05732 0.02593 1.17431 0.81417 0.72319 0.64919 0.87175 0.86840 0.91290 0.09365 0.14739 0.19317 1.17428 0.81417 0.72065 0.65854 0.92093 0.84629 0.89325 0.20385 0.04815 0.15661 1.17428 0.81424 0.72162 0.63420 0.86586 0.89162 0.90228 0.08528 0.15069 0.16695 1.17433 0.81385 0.74828 0.41474 0.90534 0.84403 0.85392 -0.11551 0.03336 -0.00209 1.17435 0.81387 0.76149 0.33268 0.86771 0.85484 0.86800 -0.09409 0.09281 0.03742 1.17422 0.81413 0.72450 0.67389 0.84930 0.93596 0.90834 0.09146 0.23941 0.14296 1.17426 0.81413 0.72536 0.73094 0.96888 0.80975 0.87993 0.31710 0.08533 0.14510 1.17430 0.81404 0.74304 0.59413 0.90552 0.85748 0.88236 0.14616 0.24589 0.24396 1.17428 0.81412 0.74187 0.53726 0.89754 0.86451 0.88039 0.01133 0.22500 0.21362 1.17472 0.81389 0.81092 0.24887 0.88466 0.73231 0.79243 0.11130 0.16837 0.09096 1.17440 0.81396 0.75631 0.37978 0.90020 0.85949 0.82096 -0.26066 -0.03309 0.06068 1.17449 0.81401 0.77430 0.32913 0.75536 0.85766 0.88092 -0.00995 0.07691 0.02294 1.17434 0.81412 0.74707 0.57097 0.94115 0.83243 0.85471 0.14480 0.16125 0.15351 1.17439 0.81400 0.75286 0.56355 0.92528 0.87303 0.81388 0.18704 0.11006 0.14639 1.17440 0.81403 0.75345 0.56123 0.91823 0.87066 0.82043 0.15021 0.13042 0.23058 1.17438 0.81408 0.75311 0.52928 0.90676 0.87420 0.83525 0.06376 0.06997 0.20131 1.17438 0.81408 0.75319 0.52600 0.91813 0.88101 0.81723 0.10827 0.10442 0.11925 1.17452 0.81399 0.75104 0.65406 0.94262 0.77077 0.81567 0.00980 0.03802 0.14108 0.51511 0.25476 0.51612 0.23233 0.51591 0.24218 0.51532 0.26990 0.51245 0.26128 0.51459 0.26726 0.51241 0.27701 0.51538 0.28746 0.51397 0.27675 0.50936 0.23036 0.50428 0.23884 0.51541 0.24043 0.51341 0.26034 0.51066 0.22128 0.51570 0.24667 0.51024 0.24021 0.51411 0.22445 0.51336 0.24121 0.47262 0.14844 0.51134 0.23132 0.51121 0.22984 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 Cl F O O N C 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 -0.056070 -0.217162 -0.409820 -0.240511 -0.179919 -0.140734 -0.298625 -0.054622 -0.448124 -0.436720 -0.407024 0.329740 0.290929 -0.554158 -0.650775 -0.606894 -0.359919 0.171569 0.527973 0.324233 -0.394367 -0.360482 -0.423628 -0.222098 -0.215959 -0.111576 0.230125 0.251555 0.241909 0.214786 0.226276 0.218152 0.210576 0.197160 0.209275 0.260273 0.256882 0.244156 0.226251 0.268064 0.237632 0.249548 0.261442 0.245439 0.378941 0.257342 0.258955 0.00000 1.14984207e+00 -4.10363073e-01 -2.66121569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9226 -1.0430 -0.6764 3.1760 -163.3384 -172.3395 -158.5802 -12.6167 9.1645 -3.8955 1.4143 -7.5868 6.1725 -12.6167 9.1645 -3.8955 117.8064 -208.8667 -31.3599 19.1198 24.6861 -9.6931 -24.5477 -46.2749 -16.2029 -2.8960 -6010.3042 -7934.2933 -1033.8622 -733.2301 319.6642 -446.4843 -280.3217 -121.1515 -210.1547 -2400.2964 -1286.9114 -1438.2639 30.4038 -79.9479 -129.9293 0 -1576.4442964 4.771E-9 6.996E-5 1.0515107,-5.6406255,4.5891148,-9.380221,6.8136057,-2.8962361 C01 [X(C21H21Cl1F1N1O2)] 1.1498421 -0.4103631 -0.2661216 @ 0.000009164 0.000035421 0.000015794 -0.000027725 -0.000019682 0.000013259 0.000117596 -0.000002044 0.000101553 -0.000078885 -0.000130296 0.000315154 0.000139588 -0.000208952 0.000054336 -0.000098209 0.000067252 -0.000074939 -0.000021495 0.000071233 0.000051788 -0.000036934 0.000048397 -0.000052136 0.000067121 -0.000038538 -0.000009658 -0.000006880 0.000051134 0.000044345 -0.000051478 0.000021711 0.000020532 0.000026364 -0.000004122 -0.000030662 -0.000129029 0.000016988 0.000028341 0.000086002 -0.000000481 0.000099949 -0.000070970 0.000207733 -0.000002783 -0.000040859 0.000022431 -0.000001090 0.000052884 -0.000026967 0.000025509 0.000013224 0.000124890 -0.000467186 -0.000035535 0.000026270 0.000056756 0.000091064 0.000018496 -0.000008376 -0.000044804 0.000001289 -0.000012487 0.000015488 -0.000091783 -0.000097964 0.000040873 -0.000018764 -0.000018851 0.000071413 0.000106716 0.000059521 0.000008507 0.000029159 0.000013940 -0.000076253 -0.000120334 -0.000043501 0.000007882 -0.000016434 0.000008187 -0.000002827 -0.000009450 -0.000032984 -0.000001868 -0.000023239 -0.000012873 -0.000003753 -0.000002291 -0.000008123 0.000000232 0.000005147 0.000015498 -0.000012118 -0.000008085 -0.000003220 0.000035577 0.000005391 -0.000003892 -0.000004175 0.000005958 0.000021506 0.000007889 0.000003631 -0.000004894 -0.000011700 -0.000013848 -0.000004917 -0.000019162 -0.000050517 -0.000045498 -0.000025689 -0.000017612 -0.000001475 0.000033705 -0.000044516 -0.000018059 -0.000002896 0.000006972 -0.000008154 -0.000000242 -0.000009049 -0.000000253 0.000018139 -0.000001110 -0.000005233 0.000016942 0.000030540 0.000010690 -0.000012116 -0.000019114 0.000008277 -0.000029958 -0.000000428 0.000031890 -0.000003292 -0.000023584 -0.000025335 -0.000010801 -0.000005518 -0.000002279 352.68160319999976 AuxInfo=1/0/N:11,10,9,22,23,24,25,21,17,14,16,15,19,8,26,20,7,12,13,18,6,1,2,5,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,18.3,19.3,20.3,26.1/rA:47ClFOO1NCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s7;s5s12;s8;s5;s12;s13;s3s4s14;s15;s2s16;s17s20;s19;s19;s22;s23;s1s24s25;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s21;s22;s23;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000129772 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H21ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.68160319999976 0 1 AuxInfo=1/0/N:11,10,9,22,23,24,25,21,17,14,16,15,19,8,26,20,7,12,13,18,6,1,2,5,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,18.3,19.3,20.3,26.1/rA:47ClFOO1NCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s7;s5s12;s8;s5;s12;s13;s3s4s14;s15;s2s16;s17s20;s19;s19;s22;s23;s1s24s25;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s21;s22;s23;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12721.inp" -scrdir="/scratch/" chk=000129772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129772 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 35 19 16 16 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000500 0.000103 0.093854 0.024988 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.840316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2438.6725592583 310 720 310 98 98 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 47 47 47 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 0 352.68160319999976 AuxInfo=1/0/N:11,10,9,22,23,24,25,21,17,14,16,15,19,8,26,20,7,12,13,18,6,1,2,5,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,18.3,19.3,20.3,26.1/rA:47ClFOO1NCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s7;s5s12;s8;s5;s12;s13;s3s4s14;s15;s2s16;s17s20;s19;s19;s22;s23;s1s24s25;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s21;s22;s23;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.248890 0.000000 8.257536 10.648621 0.000000 7.411878 10.391777 2.319224 0.000000 6.923597 5.599119 6.212837 5.167189 0.000000 6.880678 6.049357 4.947660 4.347940 1.502245 0.000000 8.075219 5.078027 5.635625 5.511047 2.393887 1.566167 0.000000 7.278030 7.494057 3.730552 2.938807 2.558781 1.548484 2.647132 0.000000 9.456121 5.608600 5.840598 5.738072 3.191802 2.610930 1.560760 3.023641 0.000000 8.795886 7.750194 4.176823 3.499851 3.261913 2.576249 3.012612 1.551089 2.527487 0.000000 9.681745 7.147548 4.730665 4.721710 3.845221 3.000731 2.585122 2.568357 1.543285 1.544868 0.000000 8.081940 3.694263 7.055432 6.707315 2.328263 2.388789 1.525485 3.803852 2.518854 4.210806 3.875309 0.000000 7.462229 4.201503 7.297391 6.493697 1.414879 2.352208 2.394264 3.724740 3.272910 4.256336 4.398539 1.428615 0.000000 7.126718 8.341541 2.413450 2.477517 3.864703 2.540741 3.372441 1.550629 3.879321 2.572521 3.201370 4.704713 4.892922 0.000000 6.181767 6.644905 6.541732 5.054933 1.475402 2.577892 3.810799 3.143642 4.564981 3.994571 4.959911 3.713721 2.534188 4.388413 0.000000 8.949263 2.428621 8.234496 8.060613 3.651491 3.761508 2.657670 5.159641 3.355726 5.451853 4.854539 1.401060 2.462386 5.948374 4.954251 0.000000 7.800027 3.722676 8.661996 7.716744 2.558180 3.728676 3.739074 5.057360 4.486204 5.537109 5.692478 2.468686 1.413799 6.259953 3.135641 2.868542 0.000000 7.480655 9.809815 1.401150 1.252411 4.990039 3.869474 4.815517 2.542506 5.097677 3.193757 4.093317 6.139748 6.179499 1.516676 5.199219 7.420747 7.501588 0.000000 4.648481 7.219086 6.490239 5.081568 2.533694 3.109450 4.475880 3.676959 5.549811 4.914171 5.892795 4.413418 3.394222 4.478880 1.533353 5.587609 3.915388 5.215717 0.000000 9.197107 1.416215 9.440857 9.045905 4.184489 4.708127 3.879507 6.158931 4.522736 6.474483 6.030304 2.403272 2.785352 7.086875 5.244810 1.412000 2.435501 8.525684 5.876359 0.000000 8.692966 2.425188 9.654147 8.926352 3.797900 4.725830 4.321461 6.146286 5.002727 6.536097 6.402831 2.822207 2.436661 7.245793 4.535260 2.474988 1.418031 8.588745 5.200933 1.403869 0.000000 4.108248 6.682289 7.395113 6.263091 3.188154 3.747323 4.827964 4.679169 6.118113 5.967514 6.714891 4.440122 3.508431 5.323716 2.571720 5.361110 3.731168 6.232039 1.420511 5.465553 4.782774 0.000000 4.108869 8.560844 5.906771 4.330240 3.589311 3.778702 5.296747 3.832402 6.297446 5.149870 6.322380 5.545889 4.664343 4.310350 2.561700 6.793042 5.310221 4.665206 1.417349 7.212617 6.603531 2.439281 0.000000 2.795567 7.623742 7.755501 6.754546 4.500935 4.792984 5.873561 5.602458 7.260178 7.020739 7.778873 5.575687 4.815037 5.932174 3.873606 6.404090 5.019359 6.716559 2.465735 6.518597 5.919288 1.411722 2.826021 0.000000 2.795547 9.330695 6.343178 5.001425 4.800149 4.822723 6.272583 4.916053 7.417880 6.338893 7.444496 6.502328 5.723359 5.039414 3.870605 7.656761 6.295384 5.285867 2.467988 8.055201 7.482743 2.830383 1.414482 2.460512 0.000000 1.825372 8.894451 7.262339 6.189516 5.145214 5.232254 6.503323 5.683070 7.824275 7.161335 8.085380 6.492552 5.760855 5.790577 4.356395 7.465816 6.150339 6.282490 2.823118 7.731878 7.167687 2.427923 2.425564 1.409276 1.406862 0.000000 5.955287 6.222508 4.926737 4.481394 2.127112 1.117496 2.182740 2.172717 3.525696 3.505031 3.913995 2.790766 2.782454 2.586441 2.860296 4.028296 4.028855 3.932914 2.806700 4.933512 4.964362 3.179231 3.388228 3.996268 4.171022 4.411263 0.000000 8.103608 5.365348 5.392529 5.697406 3.326584 2.207804 1.105196 3.104663 2.192237 3.594216 2.966973 2.207963 3.285968 3.312441 4.653978 2.984369 4.569713 4.804826 5.053133 4.329849 4.986699 5.265794 5.748350 6.114035 6.542579 6.687694 2.387740 0.000000 6.797038 8.081013 3.973681 2.517715 2.671303 2.168323 3.547794 1.107094 3.960045 2.166596 3.502140 4.461151 4.037235 2.132757 2.689538 5.858649 5.220177 2.602829 3.136000 6.694958 6.460284 4.355961 3.049068 5.248082 4.221649 5.171401 2.605000 4.092486 0.000000 10.248962 5.371406 6.473480 6.658844 4.142621 3.544351 2.183223 4.033029 1.106611 3.501876 2.199640 2.893852 3.942936 4.669502 5.569795 3.283724 5.026626 5.907123 6.507229 4.510679 5.257480 6.937324 7.300808 8.039359 8.362336 8.673915 4.316302 2.431239 5.022133 0.000000 9.727217 5.394732 6.593337 6.148533 2.995604 2.954645 2.183108 3.419856 1.107558 2.774170 2.168500 2.581908 2.982241 4.578841 4.288600 3.379532 3.997087 5.703845 5.498033 4.275727 4.550889 6.110080 6.358553 7.373311 7.586616 8.010045 3.980776 3.080175 4.142586 1.777187 0.000000 9.217560 8.849298 3.676833 2.978444 4.243300 3.524955 4.047159 2.185871 3.500666 1.106845 2.200487 5.305417 5.327970 2.746948 4.759218 6.540178 6.591924 2.817162 5.575249 7.580539 7.628326 6.730635 5.559480 7.694058 6.688897 7.656000 4.322140 4.491956 2.524875 4.366044 3.770348 0.000000 9.035402 7.572002 5.163608 4.112125 3.012857 2.872118 3.344014 2.176023 2.745593 1.108026 2.168511 4.213302 3.991276 3.508021 3.615965 5.438874 5.106142 4.068209 4.797818 6.274772 6.161517 5.903775 5.169281 7.083417 6.482868 7.310459 3.913010 4.168185 2.428438 3.764624 2.528666 1.777267 0.000000 9.697647 7.584530 4.120813 4.642377 4.498271 3.352551 2.880190 2.843392 2.191227 2.196734 1.108801 4.330907 5.038544 2.898396 5.611773 5.236116 6.394445 3.777360 6.325087 6.531944 7.042710 7.075725 6.632407 7.998499 7.610601 8.223520 4.028982 2.839525 3.868024 2.532453 3.093202 2.560575 3.097695 0.000000 10.730408 7.654656 5.371303 5.359809 4.681394 4.030398 3.535979 3.523183 2.180486 2.184843 1.106479 4.665258 5.167985 4.164205 5.747846 5.507049 6.356764 4.834782 6.810715 6.618086 7.002277 7.683889 7.237418 8.799263 8.413409 9.107668 4.993763 3.940320 4.330663 2.532019 2.485124 2.515955 2.508460 1.773401 0.000000 7.930824 8.246569 2.463331 3.296519 4.409550 2.960897 3.268007 2.227892 3.607247 2.793187 2.871007 4.732278 5.223859 1.102996 5.191485 5.827917 6.630843 2.145092 5.372904 7.091735 7.456427 6.086791 5.337977 6.700150 6.026971 6.658529 3.063817 2.943887 3.078114 4.183282 4.497156 2.969989 3.853938 2.223170 3.797483 0.000000 6.170283 8.246843 2.863313 2.971300 3.946617 2.648829 3.590810 2.191563 4.473007 3.521055 4.093842 4.736388 4.888644 1.110323 4.353779 5.933441 6.189607 2.116543 4.082968 7.013615 7.150305 4.728930 3.855936 5.135336 4.342637 4.947613 2.210187 3.390129 2.561559 5.220095 5.178756 3.810270 4.345113 3.770436 5.126509 1.771959 0.000000 6.623090 7.544327 6.136184 4.393267 2.111108 2.917195 4.240344 2.913705 4.718690 3.573680 4.791475 4.435225 3.376021 4.211080 1.105479 5.744641 4.062523 4.745741 2.163577 6.134562 5.464263 3.463983 2.623231 4.627743 4.035261 4.829223 3.367099 5.098211 2.188214 5.796650 4.417757 4.148100 3.105829 5.483280 5.480095 5.093882 4.368657 0.000000 6.654627 6.443250 7.623320 6.068506 2.089888 3.474067 4.464310 4.148361 5.116405 4.794578 5.674598 4.034728 2.655254 5.463239 1.104960 5.096008 2.738515 6.271582 2.179265 5.096688 4.141410 2.864282 3.305874 4.207678 4.525233 4.859568 3.798166 5.386007 3.715288 6.060637 4.635501 5.585697 4.223190 6.432450 6.359762 6.222878 5.443472 1.767001 0.000000 9.598292 2.652046 8.364013 8.479741 4.520015 4.337871 2.989794 5.629152 3.520381 5.832851 4.980669 2.192049 3.468616 6.219018 5.890032 1.094395 3.962539 7.710220 6.469769 2.178571 3.456419 6.238035 7.593427 7.183382 8.401048 8.198728 4.562465 2.979442 6.458451 3.120580 3.762137 6.873157 5.960906 5.189719 5.575765 5.906520 6.225806 6.624336 6.122852 0.000000 7.620277 4.597228 9.081025 7.882365 2.897336 4.276704 4.589442 5.450954 5.286454 5.961645 6.346005 3.472326 2.198834 6.724669 2.945890 3.962997 1.094600 7.834163 3.708673 3.423893 2.174589 3.566997 5.088765 4.862149 6.079133 5.960843 4.552725 5.469045 5.394508 5.933812 4.703775 6.948170 5.406530 7.109967 6.981700 7.236224 6.639236 3.833924 2.207902 5.056806 0.000000 9.172940 2.639458 10.702333 9.887757 4.730297 5.761408 5.414548 7.162232 6.047968 7.542613 7.445589 3.915785 3.438832 8.290318 5.268823 3.453330 2.192716 9.606900 5.878699 2.164840 1.094085 5.349061 7.296015 6.410095 8.121560 7.716329 5.964939 6.071644 7.400431 6.271895 5.522758 8.623700 7.093738 8.117021 7.998367 8.535385 8.166554 6.199449 4.697876 4.338946 2.518234 0.000000 4.961864 5.703089 8.036012 7.005168 3.086308 3.846257 4.627035 5.035017 5.912622 6.181340 6.740976 3.910080 2.954224 5.812554 2.781328 4.633297 2.883138 6.882903 2.184265 4.541184 3.792576 1.095471 3.436192 2.166302 3.925783 3.417934 3.402524 5.115730 4.875689 6.634217 5.819755 7.063665 6.039119 7.165850 7.672587 6.451306 5.291371 3.837094 2.798441 5.561595 2.775828 4.300003 0.000000 4.963391 9.144811 5.413962 3.547063 3.793933 3.904273 5.469065 3.539254 6.242518 4.693466 6.029488 5.917237 5.059401 4.050905 2.766676 7.248594 5.812933 4.117907 2.182728 7.755925 7.167787 3.438230 1.097130 3.923081 2.167868 3.416022 3.748852 5.974312 2.556297 7.299878 6.279191 4.925140 4.689504 6.368494 6.857796 5.138571 3.829746 2.367480 3.563112 8.025521 5.586145 7.900161 4.350687 0.000000 8.613981 11.585044 0.996443 2.392106 6.953777 5.778297 6.554862 4.467473 6.699367 4.828142 5.504609 7.959384 8.113332 3.279545 7.139034 9.171809 9.453589 1.968927 7.054683 10.352181 10.503402 8.028713 6.317183 8.333119 6.688064 7.706649 5.769126 6.366142 4.530716 7.360981 7.390133 4.163143 5.737247 4.953354 6.046395 3.438782 3.695985 6.625523 8.206679 9.332090 9.802503 11.536605 8.740851 5.714272 0.000000 2.921961 7.528393 8.613820 7.765695 5.240800 5.538682 6.430687 6.494496 7.883060 7.902668 8.533822 5.965967 5.301785 6.776777 4.755080 6.589381 5.330670 7.644283 3.459420 6.573509 6.010383 2.184746 3.919824 1.093836 3.447616 2.177427 4.693701 6.588804 6.238730 8.567937 8.009563 8.630586 7.975828 8.721563 9.565665 7.453238 5.925884 5.601417 4.967781 7.324905 5.210508 6.387765 2.503928 5.016850 9.226781 0.000000 2.926915 10.380495 6.243826 4.885183 5.687366 5.580772 7.061776 5.420630 8.134523 6.804763 7.985591 7.437757 6.706772 5.346500 4.747891 8.630672 7.340710 5.297630 3.460345 9.095467 8.549956 3.924137 2.187094 3.449451 1.093770 2.177543 4.952241 7.276619 4.659990 9.093965 8.350223 6.992136 7.011681 8.081289 8.927194 6.353982 4.670900 4.719926 5.436005 9.334137 7.116229 9.203374 5.019512 2.503850 6.437760 4.347057 0.000000 C21H21ClFNO2 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 0 352.68160319999976 AuxInfo=1/0/N:11,10,9,22,23,24,25,21,17,14,16,15,19,8,26,20,7,12,13,18,6,1,2,5,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,18.3,19.3,20.3,26.1/rA:47ClFOO1NCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s7;s5s12;s8;s5;s12;s13;s3s4s14;s15;s2s16;s17s20;s19;s19;s22;s23;s1s24s25;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s21;s22;s23;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1867361 0.1425806 0.0902743 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= 20503 NPrTT= 103893 LenC2= 17545 LenP2D= 54791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1576.00816538106 -1576.02804768059 -0.019882299533 -1576.30071534636 -0.272667665763 -1575.01419537007 1.286519976284 -1576.29440556558 -1.280210195509 -1576.44189508637 -0.147489520788 -1576.44391593691 -0.002020850541 -1576.44433548673 -0.000419549817 -1576.44441240100 -0.000076914272 -1576.44441811928 -0.000005718278 -1576.44428635585 0.000131763426 -1576.44429517979 -0.000008823939 -1576.44429116900 0.000004010791 -1576.44429589128 -0.000004722282 -1576.44429608856 -0.000000197276 -1576.44429609172 -0.000000003164 -1576.44429609221 -0.000000000490 -1576.44429609229 -0.000000000082 -1576.44429609231 -0.000000000017 -1576.44429609 19 1.569625294131e+03 -8.574130125415e+03 2.989387975934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 760000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.88D+02 9.42D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.07D+02 2.42D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 7.24D-01 6.87D-02. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 6.09D-04 2.44D-03. 103 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.01D-07 2.23D-05. 10 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.11D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 8.29D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 680 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.269 23.018 253.423 3.047 6.283 180.142 498.567 64.129 435.129 27.870 17.052 382.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11398.900S Wed Jul 5 06:03:36 2017 -100.70628 -24.26099 -18.82229 -18.77877 -14.02330 -10.05001 -9.97672 -9.97417 -9.94829 -9.94541 -9.94486 -9.93073 -9.92801 -9.92792 -9.92685 -9.92501 -9.92372 -9.92059 -9.91989 -9.91657 -9.91448 -9.91422 -9.91312 -9.89921 -9.89914 -9.89903 -9.18530 -7.01103 -6.99737 -6.99699 -1.08714 -1.02802 -0.94732 -0.88685 -0.81588 -0.78398 -0.77316 -0.76436 -0.73285 -0.70752 -0.69746 -0.69476 -0.67536 -0.66611 -0.65115 -0.61982 -0.58415 -0.57155 -0.56716 -0.55548 -0.54265 -0.53582 -0.52710 -0.49052 -0.47871 -0.46642 -0.46455 -0.45749 -0.44846 -0.43850 -0.43500 -0.42762 -0.42368 -0.42128 -0.40684 -0.40151 -0.40013 -0.39401 -0.39116 -0.38712 -0.37931 -0.37187 -0.36782 -0.36056 -0.35712 -0.35528 -0.35043 -0.33895 -0.33802 -0.33241 -0.32862 -0.32691 -0.32122 -0.31316 -0.30978 -0.30045 -0.29265 -0.28801 -0.28535 -0.27961 -0.27236 -0.27154 -0.24900 -0.24627 -0.24513 -0.23044 -0.22610 -0.16726 -0.06342 -0.05978 -0.05578 -0.04660 -0.02129 -0.01842 0.02769 0.05090 0.06327 0.06393 0.06972 0.08245 0.08339 0.09008 0.09964 0.10077 0.10421 0.10605 0.11448 0.11823 0.12364 0.12551 0.13087 0.13420 0.13832 0.13927 0.14384 0.14871 0.14979 0.15720 0.16229 0.16551 0.17403 0.17721 0.18505 0.18801 0.19243 0.19567 0.19855 0.20595 0.21006 0.21216 0.22789 0.23001 0.23717 0.24751 0.25090 0.25686 0.26029 0.27013 0.27582 0.27871 0.28076 0.28223 0.28806 0.29365 0.29888 0.29988 0.30559 0.31158 0.32121 0.32452 0.32573 0.33681 0.33981 0.34360 0.34819 0.35189 0.35763 0.36319 0.36585 0.36957 0.37896 0.37925 0.38628 0.39207 0.39627 0.40245 0.40672 0.40982 0.41257 0.41288 0.41631 0.42978 0.43281 0.43797 0.44687 0.44833 0.45440 0.46894 0.47318 0.47828 0.48025 0.48475 0.49181 0.49799 0.50045 0.51760 0.52467 0.53319 0.54544 0.54667 0.56345 0.57811 0.58056 0.58889 0.59556 0.59994 0.60621 0.61681 0.62698 0.63528 0.63785 0.64814 0.66285 0.67525 0.68590 0.69268 0.69660 0.71138 0.72289 0.74586 0.76020 0.77136 0.77586 0.78319 0.78900 0.79992 0.80796 0.81373 0.84637 0.86496 0.88131 0.89027 0.89487 0.90420 0.90782 0.91915 0.93150 0.94656 0.95235 0.95875 0.97065 0.97425 0.98495 0.99515 1.01344 1.02108 1.02493 1.02927 1.05414 1.06773 1.07310 1.09004 1.09607 1.10624 1.12985 1.13488 1.14514 1.15205 1.15730 1.18293 1.18809 1.19592 1.21686 1.22172 1.25375 1.26913 1.27984 1.33792 1.36377 1.38018 1.40417 1.42753 1.45143 1.45858 1.49352 1.54131 1.58578 1.65326 1.71058 1.95010 5.87167 5.90304 5.90721 8.79811 22.28742 22.32287 22.39781 22.48146 22.51130 22.52472 22.55731 22.57861 22.59749 22.60279 22.63584 22.64800 22.65952 22.66575 22.67760 22.68681 22.69752 22.70492 22.72628 22.77048 22.78659 31.59361 41.44345 41.52827 53.00479 217.69909 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 Cl F O O N C 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 -0.056084 -0.217163 -0.409817 -0.240547 -0.180001 -0.140727 -0.298628 -0.054707 -0.448364 -0.436508 -0.407072 0.329916 0.291010 -0.553985 -0.650697 -0.606955 -0.359964 0.171563 0.527806 0.324285 -0.394432 -0.360339 -0.423660 -0.222076 -0.216008 -0.111568 0.230138 0.251555 0.241842 0.214830 0.226319 0.218133 0.210536 0.197180 0.209269 0.260245 0.256875 0.244115 0.226305 0.268066 0.237636 0.249572 0.261436 0.245408 0.378937 0.257357 0.258969 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 F O O N C C C C C C C C C C C C C C C C C C C C C -0.056084 -0.217163 -0.030880 -0.240547 -0.180001 0.089411 -0.047073 0.187135 -0.007215 -0.007840 -0.000623 0.329916 0.291010 -0.036864 -0.180277 -0.338889 -0.122329 0.171563 0.527806 0.324285 -0.144860 -0.098903 -0.178253 0.035282 0.042962 -0.111568 0.00000 3.10701569e-01 1.18117095e+00 2.64344332e-01 2.96268694e+02 2.30179698e+01 2.53423282e+02 3.04738360e+00 6.28287716e+00 1.80142217e+02 -6.8175 -4.4308 -0.0026 -0.0024 -0.0020 7.3407 14.4963 17.8358 28.7770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1771 17.7039 28.6715 31.7891 39.0251 40.7732 84.4974 95.1603 107.5515 123.1288 146.0468 153.5100 177.2387 214.5220 250.4217 258.0915 279.0644 291.3961 307.0332 319.9830 347.4493 363.3385 382.0263 391.6135 407.6307 423.6767 438.2184 454.0557 470.2586 495.9214 506.5713 520.6734 540.8179 575.9376 590.0836 613.1693 623.0284 630.9180 650.8895 659.8457 677.6741 721.1461 723.0575 734.8915 751.8488 784.6997 789.0405 797.1183 834.1082 834.8264 836.9337 843.6069 862.5385 878.1421 896.0327 900.5368 913.5189 935.0766 942.8526 960.3239 970.6378 983.7747 998.3197 1001.7396 1010.3923 1052.7072 1060.5314 1068.9131 1072.1746 1086.1961 1099.0438 1114.4719 1117.3521 1138.2215 1145.2251 1152.0609 1173.7650 1187.2671 1196.1336 1204.4948 1216.7263 1219.7442 1237.6682 1246.9267 1262.1540 1266.8799 1284.6105 1297.9982 1303.2163 1309.5307 1325.2010 1331.6289 1337.7687 1339.1582 1346.1222 1355.5606 1369.3392 1375.8815 1380.6269 1397.2662 1406.6827 1440.6658 1444.5535 1458.5326 1469.8212 1470.0078 1476.5053 1480.4962 1484.0793 1585.2748 1597.2666 1602.5057 1623.9918 1656.3767 2879.3138 2977.1333 2979.1307 2983.4227 2984.4049 3003.9833 3008.6036 3018.4677 3035.3011 3041.0306 3052.2096 3054.2319 3071.1733 3123.9558 3141.0286 3142.4194 3158.0004 3168.3177 3171.5816 3173.0173 3505.3026 7.3198 5.8437 9.6016 4.6261 6.2292 6.8675 4.9193 4.0985 4.8093 7.3350 3.1394 5.0627 6.8874 5.4281 4.5468 6.9474 3.3070 4.4893 3.0190 5.1147 3.1557 3.6716 3.2525 3.4249 2.9302 4.8568 2.4612 3.4856 3.8389 3.4646 2.3127 3.9123 3.9503 3.8416 3.0323 4.7058 6.2746 5.4469 2.6461 1.8065 2.6154 4.5968 4.0741 4.0184 3.6916 3.7650 3.0518 1.4947 1.3194 2.0686 2.1971 1.9428 1.8952 1.7940 2.3664 2.4947 1.3405 2.7477 1.8241 1.6097 1.3767 2.4905 4.0690 2.1394 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