Gaussian 09 GINC-KIMIK2077 CBGUSER 000185390 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.66849999999977 0 1 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6013.inp" -scrdir="/scratch/" chk=000185390.chk nprocshared=4 mem=3GB #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 000185390 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 23 6 12 12 36 6 8 10 7 9 11 7 25 26 27 9 28 29 30 31 12 32 33 13 14 34 35 15 16 17 18 19 37 20 38 21 39 22 40 23 41 23 42 24 43 24 44 45 1.7274 1.4555 1.4338 1.427 0.9798 1.4968 1.4857 1.5013 1.4975 1.5017 1.5109 1.5467 1.1107 1.1118 1.1146 1.5409 1.1177 1.1097 1.1104 1.1123 1.5378 1.1101 1.1094 1.5223 1.5225 1.1267 1.1026 1.404 1.4034 1.4026 1.4026 1.3963 1.0929 1.3976 1.0894 1.398 1.0881 1.3969 1.0911 1.3968 1.0896 1.3959 1.0894 1.3981 1.0888 1.3989 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 8 7 7 9 2 2 2 4 4 7 5 5 5 6 6 26 4 4 4 9 9 28 5 5 5 8 8 30 4 4 4 12 12 32 5 5 5 13 13 14 2 2 2 3 3 10 11 11 15 11 11 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 21 21 22 2 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 36 8 10 10 9 11 11 4 7 25 7 25 25 6 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 13 14 34 14 34 34 3 10 35 10 35 35 15 16 16 17 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 23 42 42 24 43 43 24 44 44 19 20 20 22 45 45 109.4718 110.8056 112.9002 106.8207 115.1289 108.8043 110.5079 111.2417 104.1241 106.6221 105.0473 116.3004 109.9617 113.6322 109.8649 109.3136 113.4792 108.7063 108.9082 106.4234 114.7729 105.8184 109.5413 109.369 110.2899 106.6569 107.8727 113.1092 109.0642 110.7834 109.1651 106.786 104.2402 114.4808 107.5427 110.6581 111.9329 107.9966 110.3308 110.6533 110.2162 107.9856 108.7631 108.8309 107.4327 107.0203 106.2478 106.6408 110.3941 118.5956 121.1857 119.0172 119.7839 119.0901 121.2312 119.6685 120.4204 119.5176 120.0607 120.3875 120.3432 119.2684 120.026 120.412 119.5613 120.0913 119.5718 120.3359 118.6801 120.691 120.6287 118.6846 120.6625 120.6528 120.2123 119.8074 119.9802 120.1813 119.8513 119.9671 118.9926 118.9643 122.0431 119.8204 120.1009 120.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 36 36 36 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 2 2 2 4 4 4 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 5 5 14 14 34 34 5 5 13 13 34 34 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 7 25 3 10 35 2 10 35 2 7 25 2 7 25 9 28 29 9 28 29 12 32 33 12 32 33 6 26 27 6 26 27 8 30 31 8 30 31 13 14 34 13 14 34 5 26 27 5 26 27 5 26 27 5 30 31 5 30 31 5 30 31 2 3 35 2 3 35 2 3 35 15 16 15 16 15 16 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 1 20 1 20 1 19 1 19 22 45 22 45 21 45 21 45 28.0405 -95.4592 143.6466 97.3925 -16.8142 -144.4459 44.6369 159.0974 -70.8063 -155.7849 -38.8228 92.1155 -28.2463 88.7158 -140.3458 43.3615 -77.3283 168.0459 -79.6708 159.6394 45.0136 18.1923 -102.8373 137.1645 144.4073 23.3776 -96.6206 -61.0148 179.7782 61.1665 176.5738 57.3669 -61.2449 65.2455 -57.6398 -176.3044 -172.7877 64.327 -54.3376 -61.833 178.7231 58.2988 177.1945 57.7505 -62.6737 163.663 -76.7586 38.805 48.0928 167.6712 -76.7653 -81.0999 38.4786 154.0421 -57.0301 67.2663 -175.4155 61.6856 -174.018 -56.6998 178.6802 -57.0233 60.2949 -1.3027 -116.0426 118.7059 122.242 7.5021 -117.7494 -117.2425 128.0176 2.7661 -41.4281 139.8992 79.62 -99.0527 -162.4306 18.8967 -135.3817 45.783 103.7712 -75.0641 -14.1346 167.0301 -178.8762 1.5323 -0.2135 -179.805 178.7587 -0.911 0.0671 -179.6027 -178.7834 0.892 0.0704 179.7459 178.8792 -1.4624 0.0505 179.709 0.2077 -179.9228 179.797 -0.3335 0.0794 -179.8465 179.7527 -0.1732 -0.1209 179.7806 -179.7992 0.1023 -0.1215 -179.926 -179.7774 0.4182 179.9749 -0.0587 0.1053 -179.9282 179.8821 -0.0844 -0.1921 179.8415 0.0501 179.9157 -179.8512 0.0143 0.0712 -179.7943 179.8754 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15698 LenP2D= 49270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.24D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00223 0.00514 0.00703 0.00831 0.00960 0.01009 0.01189 0.01578 0.01624 0.01699 0.02042 0.02068 0.02081 0.02087 0.02104 0.02108 0.02110 0.02112 0.02113 0.02115 0.02120 0.02131 0.02135 0.02135 0.02144 0.02281 0.02371 0.02520 0.03701 0.04167 0.04545 0.04626 0.04936 0.05354 0.05573 0.05791 0.05924 0.06046 0.06142 0.06207 0.06694 0.06740 0.07222 0.07802 0.08269 0.08359 0.08697 0.08822 0.09027 0.09487 0.10024 0.10590 0.12717 0.14708 0.15758 0.15855 0.15987 0.15999 0.16000 0.16000 0.16000 0.16002 0.16020 0.16068 0.16206 0.16748 0.17749 0.19347 0.20744 0.21620 0.21928 0.22000 0.22014 0.22022 0.22751 0.23504 0.23727 0.24961 0.25082 0.25385 0.26224 0.26966 0.27324 0.28360 0.28944 0.30118 0.30562 0.31014 0.31359 0.31753 0.31884 0.32097 0.32165 0.32517 0.32540 0.32558 0.32607 0.32656 0.32717 0.33039 0.33374 0.33643 0.34474 0.34695 0.34761 0.34870 0.34884 0.34941 0.34961 0.35011 0.35032 0.35151 0.36634 0.39848 0.41114 0.41658 0.41747 0.41776 0.42035 0.45240 0.45384 0.45564 0.45675 0.45925 0.46113 0.46150 0.49231 0.52353 RFO step: Lambda=-4.81113284D-08. 1 2 0.00103110 0.00000051 0.00000034 0.00000010 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 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 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 3.45255 2.78056 2.78464 2.75347 1.87388 2.80376 2.80025 2.81322 2.82188 2.81766 2.82564 2.92870 2.08692 2.08238 2.10992 2.92475 2.09140 2.08753 2.11635 2.08302 2.92167 2.10021 2.08537 2.90599 2.90724 2.11895 2.08815 2.67835 2.67433 2.67424 2.68036 2.66713 2.06975 2.67058 2.07258 2.67301 2.07377 2.66600 2.07004 2.66160 2.06728 2.65941 2.06705 2.67004 2.07084 2.67548 2.07113 2.07067 1.87083 1.90337 1.97214 1.85878 2.05356 1.90135 1.95915 1.97708 1.80436 1.94043 1.87780 1.98494 1.92746 1.92316 1.90057 1.91742 1.95155 1.90026 1.90888 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0.00104 0.00122 0.00104 0.00109 0.00128 0.00101 0.00106 0.00124 0.00100 0.00107 0.00104 0.00111 0.00096 0.00103 0.00125 0.00117 0.00122 0.00114 0.00131 0.00123 0.00002 -0.00007 -0.00006 -0.00014 0.00001 0.00009 0.00008 0.00015 -0.00017 -0.00014 -0.00009 -0.00007 0.00018 0.00021 0.00010 0.00014 -0.00001 0.00000 0.00007 0.00008 -0.00003 0.00004 -0.00011 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00008 -0.00005 0.00003 0.00006 0.00002 0.00005 -0.00001 -0.00004 -0.00008 -0.00011 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00006 -0.00001 3.45256 2.78062 2.78432 2.75367 1.87385 2.80365 2.80009 2.81315 2.82198 2.81763 2.82567 2.92873 2.08692 2.08238 2.10986 2.92485 2.09140 2.08755 2.11630 2.08303 2.92172 2.10021 2.08540 2.90610 2.90728 2.11891 2.08812 2.67832 2.67435 2.67424 2.68036 2.66717 2.06975 2.67060 2.07256 2.67304 2.07375 2.66600 2.07002 2.66158 2.06727 2.65942 2.06704 2.67002 2.07084 2.67549 2.07112 2.07067 1.87082 1.90333 1.97232 1.85897 2.05365 1.90139 1.95910 1.97725 1.80431 1.94046 1.87772 1.98492 1.92759 1.92314 1.90040 1.91730 1.95157 1.90043 1.90895 1.88458 1.98229 1.88478 1.89828 1.88806 1.92703 1.88032 1.90650 1.93560 1.90967 1.92789 1.90496 1.87879 1.80890 1.99785 1.92538 1.87642 1.95596 1.89866 1.94225 1.94653 1.92420 1.90711 1.87270 1.86811 1.95863 1.85726 1.83775 1.86705 1.93180 2.01209 2.11999 2.08975 2.07206 2.09657 2.11120 2.07492 2.11176 2.07595 2.09529 2.11565 2.09017 2.07735 2.10723 2.08599 2.08995 2.10380 2.08054 2.09876 2.07272 2.10937 2.10110 2.06871 2.11081 2.10366 2.09512 2.09255 2.09551 2.09904 2.09107 2.09306 2.07888 2.07885 2.12544 2.08622 2.09840 2.09857 0.56322 -1.57296 2.60302 1.75262 -0.28393 -2.42773 1.07568 3.10635 -0.97180 -2.91695 -0.81071 1.36190 -0.63596 1.47028 -2.64029 0.80800 -1.28593 2.96131 -1.37076 2.81850 0.78255 0.45540 -1.58286 2.55225 2.68940 0.65114 -1.49693 -1.09398 3.10948 1.01737 2.98487 0.90514 -1.18697 1.09636 -1.03251 -3.10246 -2.99298 1.16133 -0.90861 -1.06608 3.08253 1.00973 3.05446 0.91989 -1.15291 2.98209 -1.21086 0.84482 0.95415 3.04438 -1.18312 -1.22086 0.86938 2.92506 -0.95377 1.17974 -3.04105 1.13830 -3.01138 -0.94898 -3.09128 -0.95777 1.10462 -0.10602 -2.20287 1.92403 2.01574 -0.08111 -2.23740 -2.18195 2.00439 -0.15190 -0.63703 2.56180 1.52017 -1.56419 -2.74339 0.45544 -2.27220 0.90339 1.85632 -1.25127 -0.16624 3.00935 -3.08326 0.07942 0.00166 -3.11885 3.07931 -0.05677 -0.00662 3.14049 -3.10467 0.04125 0.00363 -3.13364 3.11005 -0.04510 0.00204 3.13007 0.00524 -3.13639 3.12551 -0.01612 0.00449 -3.14010 3.14061 -0.00398 -0.00447 3.14150 3.13280 -0.00442 -0.00690 3.13917 -3.13479 0.01128 3.14046 -0.00750 -0.00110 3.13413 3.13793 0.00271 -0.00068 -3.13590 -0.00040 -3.14074 3.13681 -0.00353 0.00604 -3.13680 -3.14003 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000010 0.004219 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.927572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 23 6 12 12 36 6 8 10 7 9 11 7 25 26 27 9 28 29 30 31 12 32 33 13 14 34 35 15 16 17 18 19 37 20 38 21 39 22 40 23 41 23 42 24 43 24 44 45 1.827 1.4714 1.4736 1.4571 0.9916 1.4837 1.4818 1.4887 1.4933 1.491 1.4953 1.5498 1.1043 1.1019 1.1165 1.5477 1.1067 1.1047 1.1199 1.1023 1.5461 1.1114 1.1035 1.5378 1.5384 1.1213 1.105 1.4173 1.4152 1.4151 1.4184 1.4114 1.0953 1.4132 1.0968 1.4145 1.0974 1.4108 1.0954 1.4085 1.094 1.4073 1.0938 1.4129 1.0958 1.4158 1.096 1.0958 -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 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 6 12 6 6 8 7 7 9 2 2 2 4 4 7 5 5 5 6 6 26 4 4 4 9 9 28 5 5 5 8 8 30 4 4 4 12 12 32 5 5 5 13 13 14 2 2 2 3 3 10 11 11 15 11 11 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 21 21 22 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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119.517 119.746 120.5394 119.2048 120.2511 118.7589 120.8572 120.384 118.5299 120.9388 120.531 120.0415 119.8938 120.0642 120.2666 119.8086 119.9243 119.1119 119.1107 121.7764 119.5311 120.2294 120.2395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 6 36 36 36 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 2 2 2 4 4 4 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 5 5 14 14 34 34 5 5 13 13 34 34 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 4 7 25 3 10 35 2 10 35 2 7 25 2 7 25 9 28 29 9 28 29 12 32 33 12 32 33 6 26 27 6 26 27 8 30 31 8 30 31 13 14 34 13 14 34 5 26 27 5 26 27 5 26 27 5 30 31 5 30 31 5 30 31 2 3 35 2 3 35 2 3 35 15 16 15 16 15 16 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 1 20 1 20 1 19 1 19 22 45 22 45 21 45 21 32.256 -90.14 149.123 100.4708 -16.2232 -139.0406 61.7065 178.057 -55.6025 -167.1278 -46.4494 78.0285 -36.4602 84.2182 -151.3038 46.3062 -73.6701 169.6799 -78.4983 161.5255 44.8754 26.1395 -90.6439 146.2752 154.1107 37.3273 -85.7536 -62.67 178.1723 58.3019 171.0434 51.8857 -67.9847 62.8133 -59.1621 -177.7582 -171.4937 66.5309 -52.0652 -61.0629 176.6362 57.8738 175.0351 52.7341 -66.0283 170.8591 -69.3715 48.4005 54.6639 174.4333 -67.7946 -69.9464 49.823 167.595 -54.6601 67.576 -174.2547 65.2049 -172.5591 -54.3898 -177.1265 -54.8905 63.2788 -6.1313 -126.2747 110.1684 115.4336 -4.7097 -128.2667 -125.074 114.7826 -8.7743 -36.5562 146.7193 87.0395 -89.6851 -157.2398 26.0357 -130.2592 51.6931 106.2896 -71.758 -9.5999 172.3525 -176.659 4.554 0.0981 -178.6888 176.4307 -3.2577 -0.3836 179.928 -177.8748 2.3715 0.2133 -179.5405 178.1825 -2.5964 0.1111 179.3322 0.3009 -179.702 179.0746 -0.9283 0.2589 -179.9165 179.9496 -0.2258 -0.257 179.9941 179.4962 -0.2527 -0.3928 179.8618 -179.6057 0.6489 179.933 -0.4335 -0.064 179.5695 179.791 0.1575 -0.0343 -179.6679 -0.025 -179.9508 179.7234 -0.2023 0.3476 -179.7266 -179.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.156423 0.000000 9.180660 2.306118 0.000000 8.974933 2.328521 3.331186 0.000000 6.727814 3.716024 4.380456 2.941278 0.000000 7.658484 1.455503 3.118270 1.496761 2.491754 0.000000 6.632404 2.408080 3.254775 2.585380 1.497459 1.546731 0.000000 9.017422 3.646105 4.291550 1.485675 2.459649 2.485584 2.908172 0.000000 8.200227 4.060197 4.287387 2.549565 1.501681 2.901421 2.438669 1.540936 0.000000 9.862918 2.389839 2.378663 1.501336 3.889800 2.407249 3.277942 2.521036 3.284815 0.000000 6.026854 4.869662 5.168972 4.395846 1.510935 3.839720 2.471968 3.820035 2.486375 5.151521 0.000000 9.351681 1.433804 1.427034 2.398874 4.289164 2.359151 3.170191 3.687018 4.165481 1.537776 5.415287 0.000000 4.504982 5.236351 5.850092 5.263384 2.489665 4.331349 2.948044 4.941504 3.829371 6.108963 1.522256 6.074924 0.000000 6.642151 6.169928 6.444066 5.244851 2.494766 4.986026 3.822360 4.279951 2.929032 6.091075 1.522541 6.628440 2.463067 0.000000 3.989899 5.371731 6.488717 5.400556 2.931648 4.373870 3.333830 5.153573 4.369009 6.482135 2.549907 6.436255 1.404036 3.210647 0.000000 3.990305 5.985904 6.294313 6.354001 3.689901 5.336187 3.861528 6.137432 4.927212 6.998784 2.521791 6.768403 1.403419 3.362770 2.428676 0.000000 7.330721 7.196400 7.087756 6.278388 3.668943 6.122415 4.881525 5.255927 3.799338 6.914417 2.522250 7.479950 3.405320 1.402556 4.372478 3.851293 0.000000 6.898232 6.626859 7.261729 5.434109 2.969136 5.280769 4.409057 4.335849 3.343128 6.520671 2.549501 7.193594 3.168132 1.402609 3.331462 4.277492 2.425277 0.000000 2.697005 6.211718 7.433480 6.568547 4.281228 5.394504 4.436266 6.465209 5.745519 7.629689 3.832371 7.396498 2.430286 4.443901 1.396300 2.808198 5.463099 4.512817 0.000000 2.695889 6.755673 7.266228 7.379100 4.836680 6.207161 4.849897 7.279942 6.184544 8.078223 3.814498 7.691729 2.430513 4.555580 2.807866 1.397640 5.052679 5.253762 2.443111 0.000000 8.167611 8.438296 8.367591 7.296922 4.818775 7.280927 6.146004 6.111039 4.778662 7.988875 3.812388 8.696579 4.585429 2.425685 5.351471 5.027080 1.398016 2.796391 6.361118 6.088158 0.000000 7.783943 7.957650 8.513418 6.584220 4.309824 6.588998 5.777480 5.340062 4.423522 7.649281 3.829877 8.450242 4.412741 2.425531 4.543092 5.360420 2.797226 1.396863 5.569035 6.256596 2.420054 0.000000 1.727359 6.837049 7.765563 7.449529 5.048625 6.210164 5.065777 7.396199 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5.036570 2.822092 4.760427 4.152493 4.082522 3.366679 6.274711 2.768791 6.950054 3.151496 2.174392 2.989727 4.371808 3.430724 1.095419 4.127520 5.225663 3.918713 2.178850 5.100750 3.444866 4.492997 4.345724 4.969751 3.586211 4.850000 4.315364 2.922889 6.279905 7.016790 3.827145 7.880574 8.004025 2.483924 4.927055 4.337419 0.000000 2.924368 6.444248 8.104655 6.903081 4.985711 5.686192 5.083739 6.912311 6.402518 8.006127 4.761048 7.764226 3.455812 5.370866 2.184623 3.918246 6.526073 5.186044 1.093959 3.447510 7.368112 6.210643 2.176958 7.233703 5.077731 4.246196 5.960958 6.528117 7.994745 7.126306 6.664426 8.254023 8.946170 5.570363 8.504940 8.143038 2.520941 5.014965 6.966889 4.539460 0.000000 2.925850 7.843934 8.294752 8.427380 5.877064 7.282301 5.923562 8.347848 7.172564 8.996823 4.740497 8.703563 3.457609 5.369851 3.922730 2.187038 5.691265 6.089345 3.448597 1.093838 6.635283 6.981669 2.177379 7.229007 7.334973 5.139631 6.102961 8.477755 9.292887 7.319728 7.405589 8.724151 10.091613 4.725060 9.640756 8.258599 5.017847 2.507741 5.515183 6.223387 4.346440 0.000000 9.074319 9.421391 9.412748 8.149768 5.773385 8.196623 7.040039 6.988183 5.616234 8.710021 4.737904 9.590930 5.544128 3.449164 6.520628 5.687186 2.178703 3.919157 7.466609 6.742503 1.095842 3.439170 7.542166 2.179121 8.518585 7.402486 7.085574 7.148470 7.215021 5.629179 4.822092 8.060259 9.415451 4.673131 10.668144 10.084701 6.762879 5.254081 2.505138 5.014530 8.318914 7.140398 0.000000 8.249069 8.574506 9.638153 7.104068 5.076996 7.115319 6.522056 5.864184 5.154325 8.280606 4.746850 9.185169 5.209205 3.447172 5.201744 6.104112 3.914897 2.174578 6.079784 6.872852 3.437913 1.095994 6.841115 2.180335 6.878341 6.794301 7.201076 5.317577 6.293020 5.960494 4.271809 8.169297 8.878574 5.581666 10.114542 10.298640 4.865251 6.460869 5.012258 2.507502 6.423522 7.705585 4.346479 0.000000 9.319439 9.947308 10.477952 8.435514 6.210950 8.547337 7.670890 7.113821 6.064944 9.327113 5.478775 10.315635 6.134738 3.940876 6.629699 6.630628 3.443501 3.444311 7.511758 7.510205 2.180818 2.183520 7.895098 1.095753 8.582993 8.016657 8.047328 6.893773 7.348581 6.494357 5.068878 8.925809 9.936127 5.903093 11.330614 11.184621 6.600355 6.594735 4.347788 4.350928 8.103872 8.098645 2.513582 2.514385 0.000000 0.2363606 0.1480678 0.1020834 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= 273 274 274 274 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15611 LenP2D= 48871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 274 275 275 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.82142632995 -1454.92046728315 -0.099040953202 -1455.15279777190 -0.232330488750 -1455.15487996733 -0.002082195426 -1455.17625870602 -0.021378738693 -1455.17800269862 -0.001743992595 -1455.17807829590 -0.000075597277 -1455.17809394173 -0.000015645837 -1455.17823858370 -0.000144641970 -1455.17824693694 -0.000008353238 -1455.17824587972 0.000001057221 -1455.17824724305 -0.000001363331 -1455.17824726461 -0.000000021563 -1455.17824726541 -0.000000000797 -1455.17824726557 -0.000000000156 -1455.17824726556 0.000000000011 -1455.17824727 16 1.449772516457e+03 -7.783463691900e+03 2.692534331030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. 6.47598394e-02 -8.64879273e-01 -6.27184059e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019984621 0.039771821 0.011734827 0.007070956 0.014694004 0.023398398 -0.000051155 -0.010489633 -0.030550318 -0.003114473 0.003463451 -0.011591521 -0.000530478 -0.000342330 -0.014760929 0.000763181 0.001004814 0.004299086 -0.009662431 0.000507091 0.007728990 -0.000986582 -0.006066827 0.013154624 -0.006299133 -0.001912859 0.010175321 0.010067045 -0.009084897 0.011789991 0.007223186 -0.001779811 0.006874606 -0.000364737 -0.000364137 -0.003132678 0.007670162 -0.005041265 -0.007885527 0.009022153 0.003928667 -0.007221462 0.001761537 -0.005581220 0.006270174 0.000474519 -0.001074687 -0.002707627 0.000275969 0.001067600 -0.002669349 0.002155671 0.002776864 0.007724730 0.000718533 -0.001945384 0.006205195 -0.002038703 0.002323879 -0.006565467 -0.005376933 -0.003530244 -0.008829794 -0.001600531 -0.002323589 0.009076763 0.009145752 -0.018299369 -0.005949746 -0.007844132 -0.007576285 -0.000037685 -0.006100914 -0.003408133 -0.004810325 0.002037241 -0.005087504 0.000662699 -0.000679231 -0.005097451 -0.000881889 -0.001111607 -0.000862861 -0.007529250 0.000954407 0.003619679 0.000501794 0.001733244 0.003749585 -0.004320995 0.003939376 0.004261505 0.000975217 -0.000899796 0.004719212 -0.000286152 -0.000236354 0.001741203 -0.003068982 -0.001957979 -0.000269421 0.004291851 0.002703284 -0.004791261 0.002577204 0.002263885 0.009562219 0.000844498 0.001840647 0.000047950 0.000246629 0.001364999 -0.001539158 -0.004189246 0.002842116 0.002442187 -0.004702064 0.001907073 0.000099174 0.001569419 -0.000665396 0.001483840 0.002690356 -0.001245681 0.002762698 -0.001545238 -0.002194576 -0.001999868 -0.003995788 -0.001313577 -0.001793967 0.004279249 -0.003675912 -0.003765285 0.000160410 0.039771821 0.007344733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1455.19455171204 -1455.19460947840 -0.000057766365 -1455.19460901493 0.000000463471 -1455.19460984886 -0.000000833926 -1455.19460987771 -0.000000028856 -1455.19460988446 -0.000000006746 -1455.19460988472 -0.000000000257 -1455.19460988468 0.000000000034 -1455.19460988468 0.000000000003 -1455.19460988 9 1.448953999413e+03 -7.730372967457e+03 2.666490573281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699955 -18.773325 -18.771743 -14.002834 -13.994960 -10.003665 -9.974012 -9.966741 -9.947567 -9.929112 -9.926634 -9.924068 -9.921495 -9.920805 -9.920583 -9.920515 -9.918029 -9.915508 -9.914388 -9.911770 -9.910887 -9.910657 -9.910581 -9.907113 -9.178977 -7.004676 -6.991045 -6.990714 -0.978547 -0.924663 -0.860947 -0.826082 -0.807632 -0.781077 -0.762085 -0.714687 -0.691988 -0.690357 -0.685523 -0.678742 -0.669721 -0.625633 -0.588858 -0.576966 -0.564387 -0.555111 -0.549335 -0.540441 -0.525237 -0.507375 -0.484205 -0.470259 -0.461325 -0.451416 -0.445630 -0.431049 -0.421201 -0.414196 -0.410666 -0.406083 -0.404211 -0.396417 -0.391282 -0.388143 -0.377542 -0.374113 -0.366467 -0.362322 -0.359541 -0.347989 -0.345905 -0.339060 -0.329707 -0.326875 -0.319867 -0.316354 -0.309691 -0.307756 -0.303314 -0.298392 -0.282618 -0.279058 -0.266164 -0.245653 -0.239372 -0.231779 -0.230652 -0.222396 -0.212435 -0.187937 -0.162343 -0.056963 -0.053072 -0.040246 -0.032834 -0.012559 0.037877 0.058622 0.071928 0.075779 0.082749 0.084354 0.091273 0.093962 0.095751 0.103462 0.109142 0.113374 0.122309 0.126240 0.129077 0.130602 0.133116 0.137187 0.139560 0.143546 0.147577 0.154383 0.157990 0.161518 0.163546 0.172761 0.174203 0.181533 0.189690 0.191169 0.193941 0.198849 0.204372 0.212112 0.216872 0.224218 0.226836 0.233370 0.242709 0.246641 0.264876 0.267237 0.269990 0.274557 0.279000 0.283457 0.289588 0.293907 0.298354 0.301820 0.308140 0.319390 0.320927 0.330796 0.331571 0.337489 0.342602 0.345823 0.347342 0.351317 0.355125 0.361514 0.364711 0.369129 0.371995 0.382425 0.385174 0.390936 0.394234 0.401991 0.404702 0.407216 0.409159 0.418205 0.420188 0.424650 0.436878 0.441242 0.449782 0.457954 0.466192 0.466789 0.480524 0.483067 0.493554 0.496400 0.520758 0.526282 0.540087 0.557942 0.570855 0.578505 0.585058 0.593177 0.608563 0.613539 0.615509 0.618520 0.623447 0.632182 0.637483 0.667210 0.685828 0.690329 0.695383 0.702830 0.705923 0.712617 0.739049 0.744310 0.762781 0.776574 0.783366 0.787351 0.818740 0.845520 0.848117 0.861570 0.873679 0.882726 0.883689 0.897719 0.907838 0.916639 0.924449 0.945072 0.950334 0.967448 0.968971 0.974030 0.990047 0.991518 1.008303 1.027123 1.036345 1.043252 1.045762 1.061216 1.074655 1.080825 1.103918 1.113707 1.129852 1.134486 1.153303 1.165849 1.169660 1.189432 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97455 1.01045 1.08712 0.92770 1.79831 1.78744 1.80182 0.22811 0.22866 0.22741 0.86195 0.72669 0.91127 0.89855 0.68003 0.94481 1.13244 0.85927 0.95016 0.91211 1.02195 1.16167 1.21885 0.22146 0.39682 0.38555 1.13238 0.85943 0.94880 0.90301 1.31838 1.05950 1.05788 0.51753 0.30567 0.33996 1.15941 0.83082 0.83718 0.73163 0.96438 0.90413 1.14530 0.15686 0.06908 0.30524 1.15944 0.83079 0.82615 0.81701 0.91423 0.90240 1.17955 0.10238 0.03847 0.38049 1.17452 0.81392 0.75185 0.55436 0.79148 0.75966 0.95763 0.01566 0.05525 0.21450 1.17430 0.81407 0.73149 0.64550 0.84551 0.88259 0.91779 0.06354 0.15034 0.18088 1.17431 0.81418 0.73135 0.64193 0.84708 0.86669 0.92360 0.12282 0.13823 0.18832 1.17431 0.81415 0.73009 0.63867 0.90853 0.82427 0.90589 0.12203 0.08136 0.15561 1.17431 0.81419 0.73543 0.62098 0.86264 0.89227 0.89021 0.13127 0.12627 0.15383 1.17434 0.81389 0.72278 0.71148 0.82628 0.88034 0.89669 0.03792 0.05387 0.20416 1.17462 0.81404 0.76769 0.51795 0.90270 0.85003 0.71132 0.18970 0.11541 0.05574 1.17440 0.81389 0.75364 0.41774 0.80563 0.86132 0.91442 0.13205 -0.06081 -0.28884 1.17441 0.81387 0.75305 0.41919 0.83459 0.82105 0.92276 0.01931 0.05265 -0.27464 1.17437 0.81398 0.75148 0.55381 0.80677 0.88398 0.92632 0.19493 0.10380 0.14383 1.17438 0.81402 0.75146 0.56135 0.80234 0.87630 0.93565 0.19605 0.10731 0.21056 1.17439 0.81403 0.75117 0.55724 0.84597 0.83945 0.92810 0.17421 0.17206 0.19504 1.17437 0.81399 0.75138 0.55244 0.84290 0.84068 0.93314 0.13103 0.13225 0.17418 1.17437 0.81406 0.75148 0.53485 0.80347 0.87882 0.93598 0.15455 0.04588 0.13567 1.17438 0.81408 0.75255 0.52546 0.81591 0.89150 0.90970 0.20897 0.11468 0.00082 1.17442 0.81414 0.75516 0.52428 0.83800 0.83386 0.93151 0.13716 0.14396 0.07078 1.17441 0.81411 0.75447 0.53153 0.83649 0.83442 0.93355 0.12773 0.13355 0.09952 1.17452 0.81398 0.75055 0.65657 0.81856 0.77079 0.93972 0.17796 0.02631 -0.01441 1.17442 0.81416 0.75505 0.54114 0.84821 0.84391 0.90962 0.19231 0.19313 -0.02847 0.51851 0.22235 0.51440 0.23716 0.50913 0.25036 0.51292 0.25481 0.51425 0.27785 0.51147 0.29756 0.51359 0.24484 0.51020 0.26082 0.51524 0.25266 0.51275 0.28101 0.51880 0.24459 0.48459 0.15681 0.51227 0.22288 0.51515 0.25142 0.51634 0.25482 0.51472 0.24262 0.51189 0.23490 0.51177 0.23575 0.51605 0.25837 0.51602 0.25785 0.51571 0.25508 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.062719 -0.260269 -0.442533 -0.104030 -0.150906 -0.088831 -0.406018 -0.448500 -0.354892 -0.401408 -0.321759 -0.099204 0.476563 0.463774 -0.353269 -0.429439 -0.451666 -0.346358 -0.229126 -0.208053 -0.223258 -0.239782 -0.114541 -0.243494 0.259137 0.248440 0.240509 0.232270 0.207898 0.190973 0.241576 0.228984 0.232095 0.206245 0.236612 0.358602 0.264848 0.233431 0.228836 0.242660 0.253211 0.252471 0.225587 0.226130 0.229208 0.00000 2.99425544e-01 -1.11322594e+00 -6.87021422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7611 -2.8295 -1.7462 3.4110 -147.7291 -151.8135 -142.1497 10.0668 -0.6344 -4.6634 -0.4983 -4.5827 5.0811 10.0668 -0.6344 -4.6634 130.0568 -157.6638 -27.8734 42.5436 -64.3663 -38.8789 -27.8144 -22.9970 -30.3500 0.0321 -7003.8079 -5500.8520 -983.5714 843.7575 -96.3738 765.8844 -364.5658 -47.7325 -251.0042 -1979.1326 -1474.8810 -987.6800 -188.2125 -6.5710 218.1159 0 -1455.1946099 4.421E-9 2.229E-5 -0.3705016,-3.407149,3.7776505,7.4843917,-0.4716712,-3.4671335 C01 [X(C19H21Cl1N2O2)] 0.2994255 -1.1132259 -0.6870214 @ 0.000015432 -0.000016751 0.000002701 0.000061490 -0.000073830 -0.000057268 0.000018494 0.000021182 -0.000029682 -0.000032415 -0.000017821 -0.000038912 -0.000004692 -0.000038975 0.000001704 0.000010275 -0.000019745 0.000015380 0.000033831 0.000030655 -0.000016460 0.000068153 0.000024518 0.000021683 -0.000012486 0.000024321 -0.000032337 -0.000032387 -0.000006208 0.000024819 0.000036821 -0.000005323 -0.000029042 -0.000056856 0.000065782 0.000120407 -0.000007488 0.000032047 0.000043881 -0.000020172 -0.000012215 0.000003866 0.000013953 -0.000013802 -0.000002319 0.000004520 -0.000009710 -0.000020742 0.000015731 0.000020482 -0.000012172 -0.000000278 0.000009686 0.000002193 -0.000005469 0.000009765 0.000008159 -0.000000627 0.000013969 0.000001085 -0.000011241 -0.000004419 -0.000002567 -0.000000733 0.000001851 0.000002481 -0.000010643 0.000030418 0.000018677 -0.000005686 0.000000333 -0.000014575 0.000000316 0.000001380 0.000000302 -0.000011600 -0.000003925 -0.000005674 -0.000007089 0.000005749 0.000016066 -0.000009373 -0.000013566 -0.000005690 -0.000004733 -0.000012471 -0.000004676 -0.000004759 -0.000006920 0.000014773 -0.000001783 -0.000004048 -0.000002152 0.000007681 -0.000004301 -0.000009782 -0.000002841 -0.000021824 -0.000002430 -0.000011193 0.000006920 0.000011116 0.000000224 -0.000000651 -0.000011768 -0.000013070 -0.000022650 -0.000000069 -0.000002154 -0.000006839 -0.000002839 0.000001362 0.000001470 0.000007187 -0.000005680 0.000004313 -0.000000521 -0.000006177 -0.000001474 -0.000005622 0.000001715 -0.000002120 0.000001982 0.000002835 0.000004475 0.000009478 -0.000003634 0.000006410 -0.000006349 -0.000003868 -0.000000659 -0.000006752 -0.000003707 0.000004524 -0.000007536 323.66849999999977 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000185390 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.66849999999977 0 1 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6885.inp" -scrdir="/scratch/" chk=000185390-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 000185390 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000365 0.000091 0.076057 0.025546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.788164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2159.7337832998 290 672 290 91 91 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 45 45 45 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 0 323.66849999999977 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.341553 0.000000 9.489542 2.432792 0.000000 9.134941 2.318814 3.437410 0.000000 6.906891 3.779559 4.639512 2.922364 0.000000 7.821389 1.471411 3.245549 1.483685 2.476009 0.000000 6.865903 2.492912 3.419791 2.540433 1.493276 1.549801 0.000000 9.191723 3.673127 4.536490 1.481827 2.477734 2.472836 2.902169 0.000000 8.368092 4.161515 4.642418 2.534953 1.491041 2.895873 2.428664 1.547713 0.000000 9.979616 2.418490 2.414412 1.488694 3.835885 2.381636 3.169230 2.541686 3.286357 0.000000 6.182115 4.970419 5.499771 4.374815 1.495264 3.825536 2.481267 3.835357 2.494233 5.109256 0.000000 9.544197 1.473568 1.457074 2.385860 4.346092 2.370250 3.188301 3.739797 4.285614 1.546084 5.517431 0.000000 4.646003 5.302996 6.110992 5.250577 2.503950 4.316936 2.984193 4.967104 3.850122 6.059501 1.537786 6.142887 0.000000 6.794645 6.269124 6.805622 5.236387 2.508142 4.980322 3.846961 4.297489 2.927043 6.069776 1.538446 6.742385 2.508608 0.000000 4.109446 5.255345 6.582404 5.325098 2.941158 4.254500 3.303778 5.145790 4.373370 6.358122 2.578500 6.352390 1.417322 3.338677 0.000000 4.108617 6.225730 6.707613 6.435016 3.749182 5.445592 4.006903 6.223472 4.996608 7.057358 2.554768 6.996178 1.415194 3.338930 2.437033 0.000000 7.537115 7.321864 7.472699 6.246108 3.668595 6.115722 4.895353 5.246238 3.776097 6.868475 2.560220 7.606632 3.492660 1.415148 4.543787 3.865669 0.000000 6.982196 6.716632 7.636798 5.488467 3.041617 5.306522 4.478934 4.412729 3.393082 6.569208 2.573722 7.325002 3.191507 1.418382 3.460199 4.207408 2.439989 0.000000 2.797426 6.135415 7.536701 6.539316 4.325305 5.334694 4.471492 6.487793 5.776254 7.547581 3.877661 7.348385 2.461934 4.556614 1.411383 2.824328 5.632552 4.601438 0.000000 2.796458 6.997628 7.653302 7.483399 4.919277 6.338910 5.023282 7.382869 6.268779 8.155547 3.864703 7.922215 2.464374 4.557508 2.828913 1.413211 5.096090 5.191646 2.460051 0.000000 8.358814 8.574044 8.780954 7.294793 4.850793 7.295011 6.185151 6.128482 4.782670 7.979629 3.866706 8.844927 4.681587 2.459585 5.558667 5.017923 1.414495 2.823328 6.557519 6.100294 0.000000 7.863355 8.056605 8.915104 6.649308 4.389024 6.624060 5.855092 5.423059 4.478384 7.715856 3.871312 8.596996 4.459044 2.456769 4.711367 5.285580 2.818910 1.410788 5.694922 6.181276 2.443941 0.000000 1.827008 6.938561 8.011812 7.505682 5.124907 6.269631 5.192543 7.471510 6.570451 8.350505 4.355310 8.060761 2.818996 5.033128 2.426642 2.424345 5.840139 5.332070 1.408459 1.407301 6.771297 6.338594 0.000000 8.510884 8.901968 9.434811 7.474986 5.145960 7.518091 6.593789 6.208793 5.081044 8.362186 4.383084 9.292039 5.079980 2.845124 5.632010 5.632654 2.449128 2.451183 6.587986 6.586718 1.412923 1.415804 6.995457 0.000000 7.470968 2.089684 4.253043 2.136603 2.809965 1.104349 2.191535 2.887817 3.430615 3.309595 4.127952 3.264097 4.372922 5.168867 3.952754 5.593453 6.443517 5.233378 4.918600 6.329035 7.541347 6.530270 6.020697 7.582676 0.000000 5.884562 2.811578 3.929312 3.466692 2.135928 2.172839 1.101947 3.901827 3.393363 4.104434 2.672513 3.797378 2.554782 4.134665 2.683854 3.443928 5.224027 4.740711 3.633884 4.237272 6.534645 6.150170 4.293629 6.930710 2.449379 0.000000 7.413993 2.661546 2.679999 2.865152 2.171561 2.190061 1.116522 3.304297 2.692497 2.950218 2.834940 2.893003 3.497599 4.219832 4.129933 4.238737 5.006938 5.102988 5.245575 5.337912 6.356043 6.426546 5.746284 6.970228 3.100345 1.794532 0.000000 9.021037 4.131283 5.422109 2.105569 2.744209 2.817840 3.363184 1.106720 2.165458 3.435549 4.078795 4.482467 5.038535 4.357991 4.953384 6.396671 5.453326 4.120703 6.242906 7.453096 6.203676 5.062503 7.363309 6.039151 2.797797 4.186339 4.033275 0.000000 10.256959 4.404404 4.913234 2.113999 3.441197 3.407476 3.877427 1.104671 2.192766 2.696234 4.669076 4.145628 5.928846 4.945325 6.196670 7.138042 5.698389 5.054534 7.557796 8.357168 6.448200 5.877771 8.515558 6.531687 3.883888 4.925831 4.076827 1.786068 0.000000 8.829241 4.293312 4.152685 2.875609 2.160699 3.304834 2.686257 2.204899 1.119925 3.094094 2.827375 4.098000 4.254532 3.369170 5.027665 5.178412 3.878893 4.153667 6.398736 6.522422 4.958973 5.169847 7.019349 5.521097 4.091678 3.692391 2.463325 3.100599 2.515253 0.000000 8.629176 5.225840 5.714488 3.464534 2.128608 3.896456 3.390553 2.174765 1.102284 4.266448 2.684466 5.363447 4.098010 2.482852 4.635170 5.227329 3.205978 2.740811 6.039751 6.511498 3.971810 3.597954 6.829002 4.140340 4.263737 4.237205 3.698518 2.449097 2.539976 1.793802 0.000000 10.021893 3.111850 2.332229 2.195860 3.731984 2.949244 3.204001 2.754540 3.027004 1.111381 4.786942 2.158616 5.882486 5.702104 6.423257 6.758225 6.305565 6.389520 7.662788 7.953025 7.427990 7.492273 8.331263 7.964488 3.986113 4.199636 2.676596 3.815534 2.791062 2.472394 3.966538 0.000000 11.022622 3.217946 3.142694 2.138904 4.779215 3.286746 4.233974 3.024059 4.034608 1.103528 6.089303 2.211308 7.095756 6.924811 7.345170 8.130785 7.687657 7.326118 8.543574 9.238528 8.707947 8.382377 9.401328 9.026825 4.056662 5.167802 4.048550 3.824032 2.820185 3.855529 4.887248 1.800828 0.000000 6.608129 5.135248 5.155566 4.684397 2.157197 4.199203 2.732537 4.254894 2.815194 5.102397 1.121299 5.456917 2.155853 2.152901 3.436848 2.629454 2.588779 3.457797 4.601906 4.032664 4.001325 4.608189 4.813719 4.829801 4.733462 2.982821 2.623575 4.739826 4.960484 2.687766 3.104834 4.571085 6.103287 0.000000 10.322782 2.061835 2.117044 3.114550 5.375274 3.195970 4.211732 4.535833 5.281379 2.251742 6.590654 1.104999 7.156442 7.805548 7.259511 8.010265 8.694827 8.319962 8.181364 8.866028 9.915251 9.581080 8.925562 10.320063 3.890937 4.727972 3.978839 5.188137 4.829051 5.126611 6.334570 2.994482 2.437437 6.557924 0.000000 9.350549 2.644611 0.991614 4.181894 5.233042 3.725375 3.873464 5.365480 5.444100 3.289185 6.005710 2.012408 6.402260 7.404969 6.807647 6.878464 8.098338 8.252142 7.610141 7.680508 9.448929 9.575590 8.002199 10.121094 4.615775 4.132175 3.189117 6.174446 5.824257 5.007826 6.528822 3.318051 3.972012 5.654561 2.359382 0.000000 4.974394 4.843257 6.439119 4.669091 2.618814 3.702638 3.090199 4.451922 3.940582 5.866425 2.774046 5.978071 2.170493 3.424169 1.095266 3.426478 4.784697 3.243428 2.177068 3.924037 5.727862 4.515565 3.423507 5.621357 3.217552 2.688781 4.095341 4.093496 5.513829 4.771897 4.199389 6.068789 6.772304 3.783364 6.833663 6.742893 0.000000 4.965273 6.599695 6.690994 6.728453 4.075105 5.872384 4.344647 6.466888 5.107048 7.170609 2.750040 7.166601 2.178643 3.429659 3.433838 1.096760 3.573840 4.550806 3.921067 2.168850 4.755091 5.527513 3.416287 5.617194 6.197257 3.958942 4.313746 6.787294 7.277731 5.070177 5.305871 6.707929 8.236786 2.390004 8.214063 6.895593 4.335159 0.000000 7.699071 7.315007 7.135830 6.423319 3.936827 6.259123 4.924878 5.572271 4.034260 6.828066 2.754059 7.475981 3.680684 2.176500 4.938913 3.773678 1.097391 3.435233 5.985527 5.058359 2.178390 3.916275 6.011219 3.441474 6.736903 5.245560 4.801102 5.967057 5.992077 3.842440 3.675335 6.135128 7.680787 2.313599 8.577086 7.727389 5.310977 3.193475 0.000000 6.703219 6.189005 7.430687 5.036569 2.822092 4.760427 4.152493 4.082522 3.366678 6.274710 2.768790 6.950054 3.151496 2.174392 2.989727 4.371808 3.430724 1.095419 4.127521 5.225663 3.918713 2.178850 5.100751 3.444866 4.492997 4.345724 4.969750 3.586211 4.850000 4.315364 2.922889 6.279905 7.016789 3.827146 7.880574 8.004024 2.483925 4.927055 4.337419 0.000000 2.924369 6.444248 8.104656 6.903080 4.985712 5.686192 5.083740 6.912311 6.402518 8.006128 4.761049 7.764226 3.455812 5.370866 2.184623 3.918246 6.526074 5.186044 1.093959 3.447510 7.368111 6.210643 2.176959 7.233703 5.077732 4.246197 5.960959 6.528117 7.994746 7.126307 6.664426 8.254024 8.946170 5.570364 8.504940 8.143039 2.520940 5.014966 6.966889 4.539460 0.000000 2.925850 7.843935 8.294753 8.427379 5.877064 7.282302 5.923562 8.347849 7.172564 8.996823 4.740498 8.703564 3.457609 5.369852 3.922730 2.187039 5.691265 6.089344 3.448597 1.093839 6.635283 6.981669 2.177379 7.229007 7.334974 5.139631 6.102962 8.477755 9.292887 7.319728 7.405590 8.724152 10.091614 4.725060 9.640757 8.258600 5.017847 2.507741 5.515183 6.223388 4.346440 0.000000 9.074319 9.421391 9.412749 8.149768 5.773385 8.196624 7.040039 6.988183 5.616234 8.710021 4.737904 9.590930 5.544128 3.449164 6.520627 5.687186 2.178704 3.919157 7.466609 6.742503 1.095842 3.439170 7.542166 2.179120 8.518586 7.402486 7.085574 7.148471 7.215021 5.629180 4.822093 8.060260 9.415452 4.673131 10.668144 10.084701 6.762880 5.254081 2.505139 5.014530 8.318914 7.140398 0.000000 8.249070 8.574507 9.638153 7.104068 5.076997 7.115319 6.522056 5.864184 5.154325 8.280606 4.746850 9.185169 5.209206 3.447172 5.201744 6.104112 3.914897 2.174578 6.079784 6.872852 3.437913 1.095994 6.841115 2.180335 6.878342 6.794302 7.201076 5.317578 6.293020 5.960494 4.271809 8.169298 8.878574 5.581667 10.114543 10.298640 4.865252 6.460869 5.012258 2.507502 6.423522 7.705585 4.346479 0.000000 9.319439 9.947309 10.477953 8.435514 6.210950 8.547337 7.670890 7.113821 6.064944 9.327113 5.478774 10.315635 6.134738 3.940876 6.629699 6.630628 3.443501 3.444311 7.511758 7.510204 2.180818 2.183520 7.895098 1.095753 8.582993 8.016658 8.047328 6.893774 7.348581 6.494357 5.068879 8.925810 9.936127 5.903093 11.330614 11.184621 6.600355 6.594735 4.347788 4.350928 8.103872 8.098645 2.513581 2.514385 0.000000 C19H21ClN2O2 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 0 323.66849999999977 AuxInfo=1/0/N:24,21,22,17,18,15,16,19,20,8,9,7,10,14,13,23,6,12,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:45ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s5s6;s4;s5s8;s4;s5;s2s3s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s1s19s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2363606 0.1480678 0.1020834 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= 18145 NPrTT= 91517 LenC2= 15611 LenP2D= 48871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.86114375752 -1454.94835995666 -0.087216199140 -1455.16924593957 -0.220885982911 -1455.17341152628 -0.004165586717 -1455.19242184064 -0.019010314353 -1455.19438828375 -0.001966443115 -1455.19447808597 -0.000089802216 -1455.19449394558 -0.000015859609 -1455.19456388707 -0.000069941488 -1455.19457242548 -0.000008538413 -1455.19457053822 0.000001887261 -1455.19457294003 -0.000002401817 -1455.19457296701 -0.000000026971 -1455.19457296822 -0.000000001210 -1455.19457296839 -0.000000000176 -1455.19457296840 -0.000000000005 -1455.19457297 16 1.448954121045e+03 -7.730373026895e+03 2.666490549581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.63D+02 8.77D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 6.68D+01 1.78D+00. 136 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.16D-01 9.72D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.51D-04 2.96D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 6.80D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 5.34D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.32D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.325 13.567 250.972 0.924 3.956 196.456 349.649 33.587 410.625 3.411 22.826 428.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9337.400S 2017-10-10T20:02:55.000+02:00 -100.69995 -18.77334 -18.77175 -14.00284 -13.99496 -10.00366 -9.97402 -9.96674 -9.94757 -9.92911 -9.92662 -9.92406 -9.92149 -9.92080 -9.92060 -9.92052 -9.91802 -9.91552 -9.91439 -9.91177 -9.91089 -9.91066 -9.91058 -9.90711 -9.17897 -7.00467 -6.99104 -6.99070 -0.97855 -0.92467 -0.86095 -0.82608 -0.80763 -0.78108 -0.76208 -0.71469 -0.69199 -0.69035 -0.68552 -0.67875 -0.66972 -0.62563 -0.58886 -0.57697 -0.56438 -0.55511 -0.54934 -0.54044 -0.52524 -0.50738 -0.48420 -0.47026 -0.46133 -0.45141 -0.44563 -0.43105 -0.42120 -0.41419 -0.41067 -0.40608 -0.40422 -0.39642 -0.39128 -0.38814 -0.37754 -0.37411 -0.36647 -0.36232 -0.35954 -0.34799 -0.34590 -0.33906 -0.32971 -0.32688 -0.31986 -0.31635 -0.30969 -0.30776 -0.30332 -0.29839 -0.28262 -0.27906 -0.26616 -0.24566 -0.23937 -0.23179 -0.23065 -0.22240 -0.21243 -0.18794 -0.16235 -0.05696 -0.05307 -0.04025 -0.03283 -0.01256 0.03787 0.05861 0.07193 0.07578 0.08275 0.08436 0.09127 0.09396 0.09575 0.10345 0.10915 0.11336 0.12231 0.12624 0.12908 0.13061 0.13311 0.13718 0.13956 0.14355 0.14757 0.15438 0.15798 0.16152 0.16354 0.17276 0.17420 0.18154 0.18969 0.19115 0.19394 0.19885 0.20438 0.21211 0.21688 0.22421 0.22685 0.23336 0.24269 0.24662 0.26487 0.26724 0.26999 0.27456 0.27899 0.28343 0.28958 0.29392 0.29837 0.30182 0.30813 0.31943 0.32093 0.33078 0.33156 0.33747 0.34260 0.34581 0.34735 0.35132 0.35512 0.36153 0.36469 0.36911 0.37199 0.38243 0.38517 0.39097 0.39425 0.40197 0.40470 0.40721 0.40917 0.41820 0.42019 0.42466 0.43687 0.44123 0.44977 0.45795 0.46619 0.46679 0.48050 0.48304 0.49356 0.49641 0.52076 0.52629 0.54009 0.55790 0.57085 0.57856 0.58507 0.59316 0.60854 0.61355 0.61552 0.61852 0.62346 0.63215 0.63750 0.66724 0.68584 0.69036 0.69540 0.70283 0.70592 0.71264 0.73906 0.74427 0.76280 0.77658 0.78341 0.78735 0.81877 0.84554 0.84814 0.86157 0.87367 0.88272 0.88369 0.89773 0.90784 0.91665 0.92445 0.94506 0.95036 0.96745 0.96898 0.97403 0.99004 0.99151 1.00829 1.02712 1.03635 1.04323 1.04574 1.06121 1.07463 1.08079 1.10393 1.11371 1.12985 1.13448 1.15330 1.16587 1.16967 1.18943 1.19391 1.20609 1.21636 1.23150 1.26973 1.28765 1.29892 1.34027 1.34515 1.37621 1.40468 1.47349 1.51079 1.51399 1.55650 1.64002 1.73336 1.80828 5.87812 5.90900 5.91387 8.80865 22.28931 22.37382 22.44803 22.50337 22.52409 22.55429 22.55615 22.56929 22.58314 22.59736 22.62502 22.63000 22.65641 22.67406 22.68775 22.69033 22.70679 22.76477 22.79474 31.53437 31.56556 41.48636 41.55660 217.71009 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.062745 -0.260187 -0.442501 -0.103964 -0.150954 -0.089040 -0.406292 -0.448279 -0.354703 -0.401200 -0.321921 -0.099366 0.476861 0.463669 -0.353391 -0.429503 -0.451680 -0.346183 -0.229124 -0.208077 -0.223276 -0.239809 -0.114476 -0.243532 0.259228 0.248439 0.240595 0.232193 0.207861 0.190932 0.241544 0.228904 0.232030 0.206316 0.236610 0.358621 0.264807 0.233482 0.228872 0.242606 0.253198 0.252481 0.225598 0.226127 0.229231 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 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.062745 -0.260187 -0.083880 -0.103964 -0.150954 0.170188 0.082742 -0.008225 0.077772 0.059734 -0.115605 0.137244 0.476861 0.463669 -0.088584 -0.196021 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