Gaussian 09 GINC-KIMIK2019 CBGUSER 000232721 EM64L-G09RevD.01 15-Dec-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 332.35739999999976 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1649.inp" -scrdir="/scratch/" chk=000232721.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232721 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 11 10 12 5 6 9 7 8 10 7 25 26 8 27 28 29 30 31 32 33 34 35 36 13 15 14 16 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 23 24 45 46 47 48 49 50 1.8321 1.7588 1.8321 1.7588 1.5023 1.4999 1.4799 1.4999 1.5023 1.4798 1.5411 1.1111 1.1119 1.5411 1.1117 1.1133 1.1133 1.1117 1.1119 1.1111 1.1112 1.1101 1.1101 1.1112 1.3975 1.3961 1.3975 1.3961 1.3968 1.0907 1.3967 1.0907 1.397 1.0947 1.397 1.0947 1.4053 1.0876 1.4053 1.0876 1.4048 1.0875 1.4048 1.0875 1.4943 1.4943 1.1003 1.0982 1.0982 1.0982 1.0982 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 10 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 21 21 21 45 45 46 22 22 22 48 48 49 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 11 12 6 9 9 8 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 13 15 15 14 16 16 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 23 23 20 24 24 45 46 47 46 47 47 48 49 50 49 50 50 105.1226 105.1279 109.8489 111.2364 111.8905 109.8489 111.8896 111.2398 109.3622 108.4713 112.7511 109.0631 109.5824 107.5319 109.3024 112.7325 108.516 109.751 109.002 107.4543 109.3009 108.5147 112.7319 109.0038 109.7518 107.4552 109.3614 112.7506 108.4709 109.5832 109.0638 107.5321 108.005 105.3119 109.3546 115.4901 110.5461 107.9025 108.0019 109.3579 105.3087 110.5516 115.4896 107.9003 117.4751 121.2999 121.1455 117.4695 121.3059 121.1449 119.347 120.7508 119.9021 119.3469 120.7497 119.9034 119.3285 120.3519 120.3179 119.3291 120.3523 120.3169 120.2538 119.7205 120.0254 120.2541 119.7217 120.0239 120.3052 119.6797 120.0146 120.3051 119.6782 120.0162 119.6162 120.1566 120.2227 119.6161 120.1536 120.2258 110.628 112.3473 112.3423 107.1485 107.1543 106.9185 112.3449 112.3444 110.6279 106.9185 107.1544 107.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 17 19 19 19 18 18 18 20 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 22 22 22 22 22 22 9 9 9 11 11 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 33 34 13 15 4 35 36 14 16 7 25 26 7 25 26 8 27 28 8 27 28 1 33 34 1 33 34 5 29 30 5 29 30 6 31 32 6 31 32 2 35 36 2 35 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 24 45 46 47 45 46 47 48 49 50 48 49 50 73.6609 -162.4107 -46.6906 125.4541 -57.754 -73.6404 46.7179 162.4354 -125.4836 57.7271 -60.0414 -178.8822 62.1396 175.5186 56.6778 -62.3004 60.004 -62.3372 178.763 -175.9356 61.7231 -57.1766 -160.3549 82.092 -40.7532 76.3653 -41.1878 -164.033 -60.0104 -178.7699 62.3305 175.9257 57.1662 -61.7334 60.0462 -62.135 178.8871 -175.5127 62.3062 -56.6717 -76.4079 163.985 41.1387 160.3106 40.7035 -82.1429 59.709 178.164 -64.4006 178.1819 -63.3631 54.0722 -64.3529 54.1021 171.5375 -59.7078 64.3535 -178.1802 64.4031 -171.5357 -54.0693 -178.1641 -54.1028 63.3635 176.384 -3.5563 -0.4132 179.6465 -176.8015 3.6662 -0.1273 -179.6595 -176.3795 3.5624 0.4152 -179.6429 176.7973 -3.6688 0.126 179.6599 0.5066 -179.699 -179.5525 0.2418 -0.5078 179.6974 179.5498 -0.2449 0.5757 -179.6688 -179.8919 -0.1364 -0.5759 179.6707 179.8899 0.1365 -0.0651 179.1605 -179.8589 -0.6332 0.0648 -179.1612 179.8589 0.6329 -0.4815 -179.7067 179.7638 0.5387 0.4826 179.708 -179.7649 -0.5394 -89.4834 30.2114 150.8178 89.7375 -150.5676 -29.9613 -150.9067 -30.3006 89.3927 29.872 150.4782 -89.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102958 LenC2= 16112 LenP2D= 48082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.84D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00425 0.00475 0.00631 0.00708 0.00727 0.00799 0.00841 0.00912 0.00930 0.01187 0.01340 0.01540 0.01542 0.01696 0.01919 0.01929 0.02021 0.02038 0.02072 0.02074 0.02083 0.02085 0.02109 0.02111 0.02125 0.02127 0.02131 0.02149 0.02226 0.02468 0.02585 0.04051 0.04458 0.04691 0.05316 0.05603 0.05982 0.05986 0.06038 0.06462 0.06687 0.06778 0.07154 0.07154 0.07249 0.07250 0.07614 0.08695 0.08730 0.08789 0.08880 0.08965 0.09700 0.11025 0.11945 0.12560 0.13598 0.14200 0.14749 0.15620 0.15848 0.15975 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16101 0.16676 0.17190 0.17526 0.19067 0.20803 0.21436 0.21962 0.22007 0.22197 0.22306 0.22969 0.23260 0.23761 0.24015 0.24471 0.24977 0.24985 0.24997 0.25129 0.27264 0.28409 0.29192 0.29995 0.30567 0.30766 0.31815 0.32233 0.32255 0.32314 0.32382 0.32416 0.32424 0.32434 0.32483 0.32488 0.32529 0.32588 0.32600 0.32662 0.32987 0.33301 0.33335 0.33646 0.33710 0.33881 0.33882 0.33886 0.34058 0.34216 0.34431 0.34629 0.34701 0.34731 0.35093 0.35095 0.35101 0.35103 0.36702 0.41595 0.41626 0.41805 0.41828 0.44945 0.45095 0.45134 0.45562 0.46138 0.46149 0.46166 0.49098 RFO step: Lambda=-1.93045023D-08. 1 2 3 0.00268751 0.00000294 0.00000000 0.00000199 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.62967 3.48460 3.62968 3.48463 2.80391 2.79335 2.74890 2.79335 2.80396 2.74890 2.90572 2.08947 2.11174 2.90573 2.11429 2.08949 2.08949 2.11428 2.11174 2.08947 2.10371 2.08198 2.08197 2.10368 2.67435 2.67542 2.67436 2.67542 2.67034 2.06974 2.67033 2.06975 2.66963 2.06883 2.66965 2.06884 2.68136 2.07311 2.68137 2.07311 2.68236 2.07379 2.68234 2.07379 2.87102 2.87103 2.09325 2.08689 2.08714 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2.67434 2.67544 2.67037 2.06974 2.67036 2.06974 2.66963 2.06881 2.66964 2.06882 2.68134 2.07311 2.68136 2.07311 2.68238 2.07379 2.68237 2.07378 2.87102 2.87102 2.09325 2.08689 2.08716 2.08715 2.08689 2.09326 1.76298 1.76297 1.96258 2.00974 1.99833 1.96257 1.99835 2.00973 1.91977 1.89917 1.95024 1.91081 1.89458 1.88879 1.92524 1.94165 1.88776 1.90393 1.91325 1.89155 1.92524 1.88776 1.94166 1.91326 1.90391 1.89155 1.91973 1.95025 1.89916 1.89461 1.91081 1.88880 1.98915 1.78016 1.86363 1.99498 1.91918 1.90812 1.98915 1.86361 1.78017 1.91916 1.99501 1.90813 2.06753 2.12554 2.08933 2.06752 2.12554 2.08933 2.09319 2.08979 2.10020 2.09319 2.08979 2.10020 2.08924 2.07933 2.11461 2.08924 2.07933 2.11462 2.11606 2.08138 2.08570 2.11606 2.08138 2.08570 2.11988 2.08005 2.08311 2.11988 2.08005 2.08311 2.05840 2.11170 2.11298 2.05840 2.11168 2.11299 1.93933 1.94672 1.94668 1.87160 1.87105 1.88484 1.94667 1.94672 1.93934 1.88484 1.87107 1.87158 1.33340 -2.79068 -0.78924 2.26896 -0.91556 -1.33325 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-1.55451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.011014 0.002688 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.063451e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 11 10 12 5 6 9 7 8 10 7 25 26 8 27 28 29 30 31 32 33 34 35 36 13 15 14 16 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 23 24 45 46 47 48 49 50 1.9207 1.844 1.9207 1.844 1.4838 1.4782 1.4547 1.4782 1.4838 1.4547 1.5376 1.1057 1.1175 1.5376 1.1188 1.1057 1.1057 1.1188 1.1175 1.1057 1.1132 1.1017 1.1017 1.1132 1.4152 1.4158 1.4152 1.4158 1.4131 1.0953 1.4131 1.0953 1.4127 1.0948 1.4127 1.0948 1.4189 1.097 1.4189 1.097 1.4194 1.0974 1.4194 1.0974 1.5193 1.5193 1.1077 1.1043 1.1045 1.1045 1.1043 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 10 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 21 21 21 45 45 46 22 22 22 48 48 49 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 11 12 6 9 9 8 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 13 15 15 14 16 16 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 23 23 20 24 24 45 46 47 46 47 47 48 49 50 49 50 50 101.0189 101.0232 112.4412 115.1388 114.4946 112.4439 114.4957 115.1422 109.9911 108.8155 111.7424 109.4791 108.5536 108.2201 110.3074 111.2496 108.1625 109.0845 109.6224 108.3771 110.3063 108.1636 111.2497 109.62 109.0863 108.3777 109.9955 111.7413 108.8166 108.5517 109.4781 108.2184 113.9726 102.0015 106.7805 114.3022 109.9553 109.3251 113.9764 106.7822 101.9968 109.9586 114.2981 109.3248 118.4531 121.7914 119.7103 118.4513 121.7932 119.7101 119.9305 119.7373 120.3322 119.9307 119.7371 120.3321 119.7036 119.1365 121.1597 119.7034 119.1355 121.1609 121.2427 119.2528 119.5021 121.2428 119.253 119.502 121.4619 119.1761 119.3537 121.4624 119.1759 119.3535 117.9361 120.991 121.0666 117.9358 120.9905 121.0675 111.1153 111.5381 111.536 107.234 107.2045 107.9944 111.5353 111.5383 111.1158 107.9942 107.2056 107.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 12 12 12 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 17 19 19 19 18 18 18 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 22 22 22 22 22 9 9 9 11 11 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 3 33 34 13 15 4 35 36 14 16 7 25 26 7 25 26 8 27 28 8 27 28 1 33 34 1 33 34 5 29 30 5 29 30 6 31 32 6 31 32 2 35 36 2 35 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 24 45 46 47 45 46 47 48 49 50 48 49 76.4178 -159.872 -45.1967 130.1607 -52.2938 -76.4128 45.2095 159.8831 -130.1661 52.2931 -56.652 -176.5747 63.9858 169.7716 49.8489 -69.5905 56.8208 -64.3753 176.7053 -169.2914 69.5124 -49.4069 -153.3542 89.8711 -33.5133 74.0222 -42.7525 -166.137 -56.8168 -176.6984 64.3808 169.2864 49.4049 -69.5159 56.635 -64.0028 176.5598 -169.7807 69.5815 -49.8559 -73.9931 166.159 42.7753 153.3744 33.5265 -89.8573 55.4098 174.4082 -67.0677 174.9289 -66.0727 52.4515 -67.1309 51.8675 170.3916 -55.3963 67.1446 -174.9189 67.0806 -170.3785 -52.442 -174.3957 -51.8547 66.0818 177.3098 -2.8025 -0.2882 179.5995 -178.3296 1.8568 -0.8143 179.3722 -177.3072 2.8061 0.2863 -179.6004 178.3261 -1.8561 0.8155 -179.3667 1.0984 -179.4584 -178.7886 0.6546 -1.0968 179.4593 178.7892 -0.6547 1.1484 -179.8993 -179.0419 -0.0896 -1.1488 179.9013 179.0372 0.0872 -0.7714 178.3274 179.7867 -1.1145 0.7708 -178.3303 -179.7866 1.1123 -0.3561 -179.4542 -179.3066 1.5954 0.3561 179.4565 179.3043 -1.5953 -90.0326 29.5617 150.4118 89.0379 -151.3678 -30.5177 -150.5003 -29.6507 89.9428 30.4268 151.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.35739999999976 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076263 0.000000 2.687473 5.440426 0.000000 5.440380 2.687396 2.900783 0.000000 4.037580 4.529308 1.502332 2.480434 0.000000 3.258444 5.118795 1.499906 2.483323 2.457018 0.000000 5.119092 3.258863 2.483356 1.499887 1.541071 2.901515 0.000000 4.529205 4.037366 2.480479 1.502299 2.899084 1.541078 2.456974 0.000000 1.832061 6.756862 1.479864 4.291448 2.461219 2.468774 3.809738 3.813708 0.000000 6.756941 1.832080 4.291453 1.479811 3.813610 3.809691 2.468701 2.461197 5.726988 0.000000 1.758792 8.475001 3.327522 5.952774 4.451769 4.259357 5.326159 5.165755 2.851500 7.111249 0.000000 8.473965 1.758787 5.952308 3.327316 5.165617 5.325280 4.259634 4.451090 7.110567 2.851612 9.197520 0.000000 2.704521 9.823252 4.650450 7.332896 5.687878 5.605908 6.631295 6.560606 3.938587 8.489923 1.397522 10.560812 0.000000 9.822250 2.704456 7.332513 4.650389 6.560477 6.630551 5.606218 5.687416 8.489266 3.938890 10.560909 1.397544 11.932115 0.000000 2.755701 7.723094 3.196027 5.349011 4.119338 4.165172 4.634635 4.674686 3.327685 6.320303 1.396132 8.658426 2.433217 9.994493 0.000000 7.721387 2.755762 5.348228 3.195713 4.674513 4.633326 4.165415 4.118262 6.319288 3.327667 8.657702 1.396115 9.993623 2.433215 8.320342 0.000000 4.010205 10.444660 5.602766 8.084856 6.490067 6.634271 7.262535 7.391227 5.092088 9.111540 2.411918 11.359059 1.396760 12.719579 2.804272 10.921967 0.000000 10.443148 4.010143 8.084286 5.602700 7.391036 7.261595 6.634554 6.489479 9.110628 5.092404 11.358640 2.411922 12.719005 1.396744 10.922368 2.804264 13.604677 0.000000 4.044922 8.500346 4.469192 6.342387 5.168255 5.473390 5.499401 5.786509 4.633159 7.136317 2.410672 9.616817 2.803292 10.923848 1.396970 9.415524 2.428896 11.943240 0.000000 8.498114 4.044974 6.341470 4.468978 5.786303 5.497975 5.473634 5.167190 7.135060 4.633263 9.615587 2.410678 10.922408 2.803295 9.415090 1.396986 11.942287 2.428892 10.581635 0.000000 4.546453 9.852097 5.535025 7.660169 6.274683 6.585592 6.778390 7.066691 5.383311 8.516367 2.789728 10.937386 2.429736 12.263762 2.430147 10.668227 1.405277 13.254387 1.404819 11.794452 0.000000 9.850024 4.546448 7.659368 5.534900 7.066466 6.777165 6.585849 6.273847 8.515187 5.383550 10.936358 2.789736 12.262521 2.429739 10.668036 2.430142 13.253679 1.405293 11.794749 1.404801 13.046117 0.000000 6.040574 10.813417 6.891310 8.803667 7.495786 7.955052 7.855803 8.294749 6.820085 9.522368 4.283981 12.030826 3.797411 13.325503 3.798256 11.873190 2.513470 14.388255 2.513910 13.055483 1.494290 14.270690 0.000000 10.811015 6.040565 8.802817 6.891241 8.294541 7.854555 7.955327 7.494970 9.521079 6.820364 12.029445 4.283986 13.323845 3.797383 11.872688 3.798280 14.387126 2.513443 13.055448 2.513931 14.270310 1.494288 15.542167 0.000000 4.200139 5.210992 2.132871 3.440472 1.111057 3.414748 2.174351 3.891872 2.670215 4.631160 4.285917 6.009320 5.370046 7.384707 3.931865 5.598184 6.038042 8.262573 4.799312 6.718500 5.797683 7.979546 6.935552 9.212183 0.000000 4.538186 4.496420 2.187519 2.761013 1.111870 2.766066 2.181682 3.341767 2.780635 4.107031 5.238018 4.802313 6.420676 6.177592 5.099319 4.100732 7.329446 6.857409 6.201571 5.072695 7.240475 6.393777 8.493305 7.539817 1.793034 0.000000 3.812453 5.127674 2.185022 2.766499 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3.090665 2.443775 3.790826 2.639491 0.000000 5.348297 4.265236 3.426451 2.117201 3.887746 2.172730 3.405788 1.105699 4.622885 2.663897 6.166466 4.234007 7.563577 5.354820 5.749537 3.761349 8.443162 5.967891 6.878892 4.586468 8.169087 5.655691 9.417873 6.779916 4.922592 4.139440 2.454296 2.545336 4.208922 3.787713 1.801092 0.000000 2.412002 7.168768 2.165227 4.684943 3.048769 2.685799 4.418111 4.178002 1.113233 6.135286 3.799483 7.205934 4.816405 8.549375 4.381023 6.198401 6.054431 8.980649 5.708286 6.795338 6.454689 8.213551 7.919037 9.074932 3.382108 3.035603 2.629807 2.798417 5.174495 4.885353 4.645338 4.817237 0.000000 2.474861 7.204262 2.103272 4.799383 2.571686 3.399635 3.999602 4.578078 1.101734 6.203859 2.900438 7.665845 3.850541 9.070703 3.270907 6.908773 4.848009 9.727208 4.391022 7.765011 5.093988 9.164639 6.466027 10.201406 2.290160 2.955445 3.737537 3.693389 4.667581 4.199347 4.783491 5.497411 1.806893 0.000000 7.204573 2.474892 4.799518 2.103315 4.578101 3.999845 3.399710 2.571899 6.204005 1.101733 7.666165 2.900698 9.071020 3.850832 6.909046 3.271272 9.727498 4.848382 7.765236 4.391464 9.164886 5.094432 10.201605 6.466522 5.497484 4.783297 4.199609 4.667899 3.693391 3.737740 2.955609 2.290469 6.528169 6.833961 0.000000 7.168404 2.411932 4.684808 2.165170 4.178046 4.418039 2.685885 3.048676 6.135148 1.113222 7.205474 3.799552 8.548881 4.816519 6.197849 4.381137 8.980073 6.054589 6.794689 5.708460 8.212912 6.454880 9.074225 7.919273 4.817366 4.645367 4.885429 5.174364 2.798647 2.629884 3.035400 3.382107 6.712539 6.527981 1.806880 0.000000 2.915742 10.735610 5.341008 8.041263 6.341273 6.228629 7.381642 7.286420 4.332497 9.309215 2.177176 11.321349 1.095262 12.713867 3.439734 10.598913 2.181654 13.383026 3.912442 11.402356 3.458333 12.795545 4.737845 13.754425 5.986820 7.005684 6.888351 5.771432 8.236978 7.062852 6.947529 8.084345 4.877250 4.161513 9.752864 9.371207 0.000000 10.736065 2.915713 8.041363 5.341106 7.286112 7.382167 6.228349 6.341689 9.309346 4.332587 11.321253 2.177180 12.713658 1.095262 10.598475 3.439732 13.382462 2.181648 11.401503 3.912437 12.794671 3.458335 13.753195 4.737842 8.083807 6.947117 7.063568 8.237702 5.770871 6.888101 7.005988 5.987522 9.371651 9.752527 4.161707 4.877330 13.347850 0.000000 2.983778 6.801119 2.555672 4.249777 3.268346 3.453608 3.572339 3.745070 3.004958 5.273143 2.170776 7.720209 3.435037 9.079771 1.094776 7.373593 3.916617 9.996127 2.189700 8.480775 3.465603 9.750486 4.747484 10.976636 3.187289 4.330708 4.479840 3.499167 4.507532 2.944440 3.161664 4.737524 4.080749 3.165324 5.815442 5.134205 4.336675 9.526748 0.000000 6.801929 2.983811 4.250039 2.555872 3.744629 3.573142 3.453259 3.269006 5.273417 3.005108 7.720490 2.170765 9.079961 3.435034 7.373559 1.094781 9.996032 3.916622 8.480408 2.189722 9.750131 3.465616 10.976021 4.747512 4.736850 3.160852 2.945434 4.508562 3.498421 4.479630 4.331292 3.188179 5.134746 5.815169 3.165669 4.080839 9.527119 4.336669 6.401036 0.000000 4.979428 11.679813 6.807369 9.182083 7.532496 7.859080 8.305555 8.604009 6.116453 10.270509 3.437809 12.591772 2.171491 13.985127 3.918938 12.094215 1.097042 14.836395 3.430025 13.077284 2.179435 14.435875 2.763475 15.538762 6.947605 8.373605 8.683363 7.532584 9.048759 7.706843 8.043320 9.507573 6.905257 5.723610 10.823141 10.069109 2.502341 14.469266 5.013546 11.040707 0.000000 11.680832 4.979416 9.182347 6.807538 8.603606 8.306342 7.858771 7.533154 10.270817 6.116619 12.592215 3.437814 13.985492 2.171487 12.094286 3.918940 14.836408 1.097044 13.076953 3.430020 14.435552 2.179440 15.538082 2.763469 9.506871 8.042635 7.707734 9.049916 7.531858 8.683179 8.374223 6.948601 10.069691 10.822847 5.723968 6.905423 14.469863 2.502337 11.040815 5.013552 15.908956 0.000000 5.026103 8.198918 4.927224 6.135569 5.196824 5.911011 5.203835 5.918825 5.252369 6.824864 3.435887 9.478114 3.914603 10.781583 2.170616 9.390635 3.429257 11.867076 1.097400 10.622676 2.178593 11.817873 2.763169 13.142151 4.723128 6.288349 6.930636 5.984621 5.837548 4.246877 5.151734 6.901269 6.361560 5.027746 7.476093 6.314557 5.009811 11.035921 2.514244 8.484091 4.341284 12.865162 0.000000 8.200461 5.026140 6.136027 4.927465 5.918356 5.204900 5.910712 5.197689 6.825374 5.252585 9.479078 3.435884 10.782497 3.914596 9.391232 2.170619 11.867690 3.429252 10.622938 1.097400 11.818180 2.178584 13.142175 2.763178 6.900495 5.150731 4.247982 5.839115 5.983835 6.930544 6.289245 4.724299 6.315265 7.475914 5.028212 6.361752 11.037053 5.009805 8.484684 2.514267 12.865784 4.341279 10.753574 0.000000 6.693760 11.004151 7.338097 9.027357 7.534467 8.553299 7.891703 8.870749 7.144694 9.825338 4.873834 12.300353 4.357650 13.637780 4.360653 12.136472 3.092821 14.711644 3.087171 13.338960 2.178929 14.596989 1.107700 15.891345 6.742511 8.487199 9.462796 8.566527 8.362107 7.067015 8.214094 9.894088 8.155883 6.559894 10.562059 9.340366 5.188867 13.905985 5.202954 11.164454 3.204564 15.732116 3.194816 13.373327 0.000000 6.695926 11.911629 7.875800 9.702386 8.371937 8.924837 8.752641 9.284007 7.594313 10.523026 4.893973 13.112223 4.117081 14.451923 4.619762 12.876217 2.722447 15.473195 3.433150 14.018029 2.181665 15.293632 1.104332 16.534238 7.730643 9.360862 9.889786 8.717802 9.387953 7.905865 8.526514 10.218404 8.565576 7.192470 11.121266 10.060521 4.822619 14.760497 5.575428 11.893659 2.518771 16.500284 3.758764 13.991386 1.780842 0.000000 6.710630 10.651719 7.278642 8.657683 7.609868 8.283906 7.707674 8.375064 7.325926 9.300971 4.893884 11.987477 4.617459 13.276120 4.118707 11.913995 3.429153 14.381910 2.728056 13.138351 2.181743 14.340895 1.104469 15.657142 7.010595 8.666954 9.304204 8.208483 8.277955 6.746304 7.548544 9.316651 8.393181 6.979282 9.923341 8.712520 5.569168 13.486382 4.831699 10.998519 3.755436 15.370974 2.524461 13.239366 1.780614 1.786894 0.000000 10.652544 6.710635 8.657485 7.278373 8.374152 7.707919 8.283206 7.609964 9.300819 7.325737 11.987744 4.893862 13.276350 4.617640 11.913904 4.118458 14.381834 3.429423 13.137929 2.727689 14.340508 2.181733 15.656461 1.104464 9.315446 7.547246 6.746560 8.278616 8.207458 9.303652 8.667075 7.010900 8.712567 9.922569 6.979206 8.393011 13.486846 5.569442 10.998428 4.831342 15.370908 3.755887 13.238692 2.523771 15.870549 16.513200 15.736796 0.000000 11.912841 6.695928 9.702475 7.875968 9.283096 8.753497 8.924251 8.372833 10.523055 7.594676 13.112805 4.893986 14.452410 4.117317 12.876444 4.619565 15.473329 2.722800 14.017853 3.432880 15.293443 2.181673 16.533691 1.104336 10.217041 8.525060 7.906662 9.389408 8.716617 9.889465 9.361862 7.732054 10.060733 11.120464 7.193290 8.565976 14.761212 4.822976 11.893943 5.575137 16.500394 2.519439 13.990945 3.758311 16.736343 17.439016 16.513458 1.786891 0.000000 11.007143 6.693814 9.028880 7.338968 8.871235 7.893778 8.553732 7.536159 9.827071 7.145263 12.302809 4.873872 13.640306 4.357216 12.138452 4.361154 14.713870 3.092191 13.340610 3.087841 14.598798 2.178938 15.892853 1.107700 9.894292 8.214071 7.069071 8.364836 8.566329 9.463456 8.488932 6.744504 9.342290 10.563108 6.560667 8.156396 13.908799 5.188207 11.166323 5.203708 15.734418 3.203452 13.374614 3.195961 16.202094 16.738554 15.872588 1.780622 1.780833 0.000000 0.5080541 0.0670250 0.0609852 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= 272 274 277 277 278 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20910 NPrTT= 102958 LenC2= 16014 LenP2D= 47666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 273 275 276 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1681.51750654124 -1681.64196812387 -0.124461582628 -1681.90677213027 -0.264804006402 -1681.90909624002 -0.002324109751 -1681.92675694290 -0.017660702878 -1681.92766389495 -0.000906952052 -1681.92771483476 -0.000050939807 -1681.92772710444 -0.000012269680 -1681.92769208700 0.000035017434 -1681.92769798663 -0.000005899625 -1681.92769612914 0.000001857490 -1681.92769848184 -0.000002352704 -1681.92769852934 -0.000000047501 -1681.92769852963 -0.000000000291 -1681.92769852971 -0.000000000073 -1681.92769852975 -0.000000000040 -1681.92769853 16 1.676108505099e+03 -8.376396025177e+03 2.805251918738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -8.02613124e-04 -3.71724805e-04 -6.50866318e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003821956 0.047579152 -0.014923765 -0.003797132 -0.047587269 0.014934328 0.019880042 0.005199503 0.012835065 -0.019894463 -0.005200971 -0.012837206 -0.006885369 -0.007303811 -0.004008678 -0.009752259 -0.006064905 -0.007265382 0.009756449 0.006067415 0.007266122 0.006876157 0.007311396 0.004008434 0.003761013 -0.014233319 0.005221295 -0.003763714 0.014199611 -0.005218070 -0.002004197 -0.006478602 0.004250127 0.002013399 0.006468636 -0.004261566 -0.008446480 0.005530451 0.003528347 0.008437743 -0.005522454 -0.003523390 0.008585263 -0.012180973 -0.004665160 -0.008594564 0.012189988 0.004661414 -0.002852994 0.000316803 -0.000322657 0.002857071 -0.000306660 0.000323756 0.000693482 -0.001504913 0.000718768 -0.000703409 0.001496491 -0.000717658 -0.006206505 -0.004830509 -0.001025516 0.006206830 0.004831352 0.001023535 -0.008660383 -0.008150606 0.000438603 0.008656317 0.008156307 -0.000441352 0.000705085 0.001177753 -0.002602773 0.002502648 0.001980032 -0.000783807 0.002380174 0.000030681 0.003524214 0.000893832 -0.002482092 0.004162025 -0.000893719 0.002482770 -0.004156047 -0.002380312 -0.000030791 -0.003523378 -0.002505513 -0.001978939 0.000781441 -0.000707994 -0.001175102 0.002604061 0.002104078 0.000179604 -0.001650501 0.002202590 -0.001448517 -0.004529574 -0.002192702 0.001457919 0.004525517 -0.002096763 -0.000171774 0.001650069 0.001579731 0.003111963 0.000523450 -0.001575322 -0.003115413 -0.000521462 0.000116971 0.003077450 0.000385724 -0.000116652 -0.003080037 -0.000382177 -0.005783912 0.000796059 0.001344832 0.005782476 -0.000794900 -0.001344693 0.000448877 -0.005918613 -0.001839643 -0.000451022 0.005921852 0.001836022 -0.001142184 -0.002957257 0.004218561 -0.003661676 0.002406579 0.000121789 0.001822249 -0.003267881 -0.002340310 -0.001828906 0.003268792 0.002335066 0.003665672 -0.002402105 -0.000115271 0.001148040 0.002949852 -0.004222528 0.047587269 0.007773430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1681.94919633453 -1681.94941802800 -0.000221693472 -1681.94941770440 0.000000323600 -1681.94944875869 -0.000031054291 -1681.94945274377 -0.000003985085 -1681.94945087564 0.000001868138 -1681.94945401695 -0.000003141309 -1681.94945405670 -0.000000039758 -1681.94945405715 -0.000000000443 -1681.94945405723 -0.000000000085 -1681.94945405723 0.000000000004 -1681.94945406 11 1.675087754297e+03 -8.312183859105e+03 2.773605040469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074057 -88.074051 -14.004117 -14.004112 -9.952694 -9.952691 -9.930264 -9.930259 -9.928238 -9.928234 -9.925850 -9.925841 -9.913843 -9.913841 -9.904531 -9.904529 -9.902114 -9.902113 -9.901679 -9.901677 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0.147256 0.150784 0.156431 0.157818 0.158683 0.161415 0.162821 0.170030 0.171042 0.171468 0.180015 0.183410 0.186424 0.193841 0.197469 0.202827 0.204252 0.207294 0.207705 0.215412 0.228380 0.229045 0.229758 0.242218 0.247776 0.249536 0.257418 0.267788 0.268754 0.268814 0.281872 0.283338 0.298783 0.299410 0.309400 0.317109 0.322517 0.324080 0.332897 0.333635 0.340729 0.346129 0.349430 0.349631 0.353282 0.356067 0.361740 0.364864 0.367375 0.367821 0.376271 0.383611 0.386843 0.391050 0.394706 0.397889 0.401798 0.405992 0.406735 0.415488 0.416258 0.420807 0.425759 0.428229 0.430725 0.436025 0.436638 0.438831 0.448921 0.463709 0.466894 0.473365 0.483017 0.484125 0.493798 0.493964 0.514867 0.531923 0.537510 0.543502 0.556517 0.563120 0.568263 0.608096 0.620186 0.626020 0.629815 0.631398 0.637951 0.640258 0.655610 0.679368 0.680409 0.692907 0.694331 0.725309 0.725422 0.750603 0.760719 0.771868 0.785603 0.813108 0.813967 0.835274 0.848604 0.865429 0.871345 0.891114 0.894863 0.895127 0.926093 0.932392 0.933327 0.942305 0.949835 0.962155 0.962942 0.964937 0.995568 0.995635 1.006682 1.024796 1.028715 1.032384 1.042576 1.070386 1.077215 1.083776 1.087565 1.087761 1.094769 1.101318 1.103529 1.131249 1.134808 1.160739 1.162819 1.181091 1.186263 1.196051 1.213216 1.221887 1.245438 1.253042 1.255112 1.279283 1.283118 1.343894 1.351236 1.455998 1.463550 1.489127 1.523794 1.549605 5.157359 5.159284 5.179992 5.185619 5.262887 5.266232 7.484979 7.492892 22.304789 22.305313 22.473074 22.528533 22.538557 22.544564 22.566009 22.567124 22.577809 22.579107 22.618440 22.619065 22.621871 22.659456 22.661363 22.665978 22.696323 22.696632 22.790581 22.791064 31.511002 31.520462 191.737112 191.745822 121.096086 121.096087 22.048677 22.049116 15.958432 15.958569 15.957942 15.958096 15.956128 15.956147 15.957468 15.957578 15.956787 15.956789 15.955092 15.955092 15.955200 15.955201 15.955085 15.955085 15.954585 15.954595 15.956220 15.956220 18.392673 18.392673 17.452797 17.452797 17.460466 17.460465 17.472686 17.472687 1.685680 1.834519 1.509760 1.510652 1.691773 1.721738 1.462965 1.527502 1.633895 1.605830 1.705590 1.727319 1.547654 1.693663 1.508140 1.921514 1.601230 1.433973 1.453216 1.490552 1.470978 1.282956 1.169902 1.203308 1.219038 1.234914 1.127996 1.237332 1.248829 1.262541 1.387588 1.252765 1.212219 1.331306 1.012142 0.958281 1.182670 1.179383 1.190311 1.248452 1.332620 1.423356 1.186039 1.162371 1.299697 1.309549 1.172898 1.157636 1.289647 1.400426 1.401315 1.494226 1.361966 1.354726 1.770947 1.773538 1.388180 1.408803 1.131758 1.133296 1.707404 1.757944 1.753721 1.718217 1.451631 1.461523 1.397648 1.399405 2.074821 1.972510 2.099365 2.060523 1.485805 1.434019 1.207647 1.165808 1.227715 1.603026 1.092299 1.441262 1.237313 1.185112 1.205715 1.355166 1.126690 1.535069 1.121543 1.341688 1.298001 1.166418 1.199475 1.410121 1.419324 1.197689 1.239458 1.262415 1.296227 1.291714 1.200152 1.185631 1.027747 1.236731 1.295388 1.182242 1.024110 1.576732 0.884258 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2.709702 2.813509 2.769586 2.995917 2.758327 2.786773 2.722490 2.677830 2.709347 2.584111 2.642149 2.749453 2.813615 2.655704 2.742532 2.688826 2.727426 2.615184 2.668920 2.727100 2.751830 3.285889 3.066523 2.976866 3.685058 3.781095 13.870472 13.868752 13.861360 13.862715 13.869952 13.868040 29.770790 29.773207 57.408748 57.408764 57.396568 57.399149 57.411398 57.402588 57.403408 57.412026 57.408079 57.408747 57.399837 57.397652 57.382113 57.384856 57.384073 57.388553 57.395070 57.395387 57.382479 57.382507 80.073302 80.072802 495.274661 495.284206 1.675087754297D+03 PT8215.799S 2017-12-15T10:22:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.229694 0.229720 -0.078841 -0.078832 -0.374333 -0.349644 -0.349649 -0.374367 -0.675110 -0.675122 -0.229069 -0.229069 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-0.000007059 0.000012531 -0.000002906 -0.000001309 0.000007225 0.000002599 0.000001006 -0.000008353 0.000002085 0.000002101 0.000004873 -0.000004815 0.000005399 0.000004695 -0.000005455 -0.000000489 -0.000002418 0.000005628 0.000000987 0.000002383 0.000005039 -0.000005880 -0.000004920 -0.000002021 -0.000002541 -0.000005126 332.35739999999976 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232721 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.35739999999976 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-994.inp" -scrdir="/scratch/" chk=000232721-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 000232721 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000072 0.077510 0.024342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.716142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.5415786187 308 704 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.35739999999976 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.327920 0.000000 2.841770 5.541507 0.000000 5.541513 2.841838 2.866028 0.000000 4.160400 4.646302 1.483764 2.475260 0.000000 3.420604 5.213738 1.478178 2.475142 2.461922 0.000000 5.213429 3.420367 2.475048 1.478176 1.537641 2.899671 0.000000 4.646468 4.160597 2.475283 1.483792 2.905687 1.537646 2.461982 0.000000 1.920737 6.880341 1.454653 4.282773 2.480195 2.466583 3.804027 3.797513 0.000000 6.880321 1.920747 4.282766 1.454655 3.797497 3.804141 2.466597 2.480266 5.718580 0.000000 1.843970 8.666122 3.480868 5.984882 4.484292 4.429981 5.329830 5.285999 2.905745 7.192751 0.000000 8.666654 1.843985 5.985015 3.480988 5.285647 5.330408 4.429656 4.484765 7.192911 2.905854 9.362629 0.000000 2.808853 10.026851 4.832172 7.383230 5.753268 5.804648 6.653153 6.699071 4.056311 8.582073 1.415205 10.750921 0.000000 10.027504 2.808847 7.383397 4.832308 6.698719 6.653787 5.804345 5.753794 8.582271 4.056445 10.751023 1.415211 12.145518 0.000000 2.855758 7.848335 3.309624 5.313472 4.052744 4.309907 4.550620 4.783059 3.312241 6.360765 1.415773 8.769471 2.448113 10.141135 0.000000 7.849207 2.855793 5.313731 3.309810 4.782640 4.551406 4.309573 4.053400 6.361049 3.312401 8.769803 1.415769 10.141377 2.448111 8.376339 0.000000 4.133680 10.599728 5.775627 8.094502 6.508087 6.827654 7.235920 7.525952 5.190705 9.174905 2.448511 11.515391 1.413083 12.904670 2.821950 11.040487 0.000000 10.600718 4.133676 8.094765 5.775800 7.525545 7.236708 6.827338 6.508750 9.175209 5.190875 11.515813 2.448514 12.905010 1.413077 11.040547 2.821951 13.767708 0.000000 4.163908 8.576514 4.579936 6.273477 5.066291 5.618853 5.371947 5.897580 4.627604 7.152698 2.445872 9.698912 2.817240 11.047241 1.412710 9.450454 2.432129 12.045094 0.000000 8.577787 4.163940 6.273853 4.580158 5.897134 5.372902 5.618539 5.067086 7.153115 4.627806 9.699620 2.445872 11.047881 2.817234 9.450806 1.412717 12.045426 2.432124 10.604587 0.000000 4.698112 9.959134 5.695824 7.632369 6.235600 6.774754 6.700376 7.206211 5.448884 8.558534 2.855263 11.057185 2.467793 12.419786 2.470583 10.750182 1.418913 13.392145 1.419442 11.866192 0.000000 9.960415 4.698130 7.632725 5.696035 7.205766 6.701300 6.774438 6.236379 8.558937 5.449089 11.057895 2.855270 12.420433 2.467793 10.750522 2.470588 13.392469 1.418918 11.866163 1.419435 13.159964 0.000000 6.217305 10.887455 7.060160 8.762846 7.443152 8.155349 7.760196 8.446906 6.896987 9.555526 4.374403 12.133158 3.861419 13.467178 3.863941 11.944700 2.557637 14.517425 2.559045 13.122816 1.519280 14.380939 0.000000 10.889048 6.217325 8.763290 7.060405 8.446452 7.761228 8.155051 7.444025 9.556031 6.897225 12.134175 4.374413 13.468163 3.861415 11.945325 3.863955 14.518089 2.557637 13.123082 2.559052 14.381258 1.519282 15.654513 0.000000 4.264849 5.347963 2.117162 3.426448 1.105698 3.405740 2.172738 3.887830 2.663741 4.622892 4.233257 6.165886 5.353987 7.562972 3.760399 5.748865 5.966889 8.442465 4.585344 6.878151 5.654563 8.168333 6.778696 9.417081 0.000000 4.721963 4.543588 2.163040 2.773528 1.117484 2.785937 2.169470 3.352094 2.861262 4.053189 5.319396 4.877853 6.541107 6.263305 5.065484 4.204849 7.387775 6.960657 6.116417 5.203188 7.222867 6.532679 8.447897 7.708085 1.801111 0.000000 4.026353 5.169524 2.153043 2.779573 2.781021 1.118832 3.347610 2.177414 2.838572 4.067975 5.264016 4.937483 6.582696 6.219761 5.284435 3.926205 7.685125 6.631380 6.610927 4.558943 7.722079 5.934884 9.122570 6.897289 3.787561 2.639215 0.000000 2.920786 6.182780 2.103940 3.429021 3.401461 1.105712 3.880565 2.174597 2.632767 4.636544 4.125011 6.236881 5.438840 7.500894 4.213823 5.423243 6.540944 8.005145 5.572427 6.104658 6.623942 7.403272 8.052746 8.353574 4.208881 3.790650 1.804004 0.000000 6.182436 2.920412 3.428933 2.103951 2.174561 3.880584 1.105712 3.401517 4.636421 2.632789 6.236105 4.124347 7.500011 5.438186 5.422179 4.213074 8.004002 6.540205 6.103285 5.571645 7.401911 6.623152 8.352008 8.051936 2.545249 2.443842 4.132481 4.914756 0.000000 5.168951 4.026014 2.779386 2.153042 2.177430 3.347555 1.118829 2.781131 4.067749 2.838617 4.936717 5.263756 6.218962 6.582468 3.925262 5.284234 6.630480 7.684937 4.557902 6.610792 5.933894 7.721936 6.896258 9.122479 2.454392 3.090707 4.063014 4.132389 1.804008 0.000000 4.543665 4.721992 2.773643 2.163051 3.352301 2.169448 2.786128 1.117482 4.053291 2.861257 4.878366 5.319766 6.263840 6.541545 4.205598 5.066072 6.961355 7.388392 5.204076 6.117200 6.533525 7.223641 7.709008 8.448812 4.139805 4.065584 3.090666 2.443776 3.790826 2.639491 0.000000 5.348297 4.265237 3.426451 2.117201 3.887746 2.172730 3.405788 1.105699 4.622885 2.663897 6.166467 4.234007 7.563577 5.354821 5.749538 3.761349 8.443163 5.967892 6.878892 4.586469 8.169088 5.655691 9.417873 6.779915 4.922592 4.139441 2.454296 2.545337 4.208922 3.787714 1.801092 0.000000 2.412003 7.168768 2.165226 4.684943 3.048769 2.685799 4.418111 4.178003 1.113234 6.135286 3.799484 7.205933 4.816404 8.549375 4.381024 6.198401 6.054432 8.980649 5.708287 6.795337 6.454689 8.213551 7.919038 9.074931 3.382108 3.035602 2.629808 2.798417 5.174495 4.885353 4.645338 4.817238 0.000000 2.474860 7.204262 2.103272 4.799383 2.571685 3.399635 3.999602 4.578078 1.101733 6.203859 2.900438 7.665845 3.850541 9.070703 3.270906 6.908772 4.848010 9.727208 4.391022 7.765011 5.093988 9.164639 6.466027 10.201406 2.290160 2.955444 3.737537 3.693389 4.667580 4.199347 4.783491 5.497411 1.806893 0.000000 7.204572 2.474893 4.799519 2.103315 4.578102 3.999844 3.399710 2.571898 6.204005 1.101733 7.666164 2.900698 9.071020 3.850833 6.909045 3.271272 9.727498 4.848383 7.765235 4.391464 9.164885 5.094433 10.201604 6.466522 5.497484 4.783298 4.199609 4.667899 3.693391 3.737740 2.955608 2.290468 6.528169 6.833961 0.000000 7.168404 2.411932 4.684809 2.165171 4.178047 4.418039 2.685885 3.048676 6.135148 1.113222 7.205474 3.799552 8.548881 4.816519 6.197849 4.381137 8.980073 6.054590 6.794688 5.708461 8.212912 6.454881 9.074225 7.919273 4.817365 4.645368 4.885429 5.174364 2.798647 2.629884 3.035400 3.382107 6.712539 6.527980 1.806881 0.000000 2.915742 10.735610 5.341008 8.041263 6.341273 6.228629 7.381642 7.286420 4.332497 9.309215 2.177176 11.321349 1.095261 12.713867 3.439734 10.598913 2.181653 13.383026 3.912442 11.402356 3.458333 12.795546 4.737844 13.754425 5.986820 7.005684 6.888351 5.771432 8.236978 7.062852 6.947529 8.084345 4.877251 4.161513 9.752863 9.371207 0.000000 10.736065 2.915713 8.041363 5.341106 7.286112 7.382167 6.228349 6.341689 9.309345 4.332587 11.321253 2.177180 12.713657 1.095262 10.598475 3.439732 13.382462 2.181649 11.401503 3.912437 12.794671 3.458335 13.753194 4.737841 8.083807 6.947117 7.063567 8.237701 5.770870 6.888101 7.005987 5.987522 9.371651 9.752526 4.161707 4.877329 13.347849 0.000000 2.983778 6.801119 2.555672 4.249777 3.268346 3.453608 3.572339 3.745069 3.004958 5.273142 2.170776 7.720208 3.435037 9.079771 1.094777 7.373593 3.916618 9.996127 2.189700 8.480775 3.465603 9.750486 4.747485 10.976636 3.187289 4.330708 4.479840 3.499167 4.507532 2.944440 3.161664 4.737524 4.080749 3.165324 5.815441 5.134205 4.336675 9.526747 0.000000 6.801929 2.983811 4.250039 2.555871 3.744629 3.573142 3.453259 3.269006 5.273417 3.005108 7.720490 2.170765 9.079960 3.435035 7.373559 1.094781 9.996032 3.916622 8.480408 2.189722 9.750130 3.465616 10.976021 4.747512 4.736850 3.160853 2.945433 4.508561 3.498420 4.479630 4.331292 3.188179 5.134746 5.815169 3.165668 4.080840 9.527118 4.336669 6.401035 0.000000 4.979428 11.679813 6.807369 9.182083 7.532495 7.859080 8.305555 8.604009 6.116452 10.270508 3.437809 12.591772 2.171491 13.985127 3.918938 12.094214 1.097042 14.836395 3.430025 13.077284 2.179435 14.435875 2.763475 15.538761 6.947604 8.373605 8.683363 7.532584 9.048759 7.706843 8.043320 9.507573 6.905257 5.723610 10.823141 10.069109 2.502340 14.469265 5.013546 11.040706 0.000000 11.680832 4.979417 9.182348 6.807538 8.603607 8.306342 7.858772 7.533154 10.270817 6.116620 12.592216 3.437815 13.985492 2.171488 12.094287 3.918940 14.836409 1.097044 13.076954 3.430020 14.435552 2.179439 15.538083 2.763468 9.506871 8.042636 7.707735 9.049916 7.531858 8.683180 8.374224 6.948601 10.069691 10.822847 5.723969 6.905424 14.469863 2.502337 11.040815 5.013552 15.908956 0.000000 5.026103 8.198918 4.927224 6.135569 5.196825 5.911012 5.203836 5.918824 5.252369 6.824864 3.435887 9.478114 3.914604 10.781584 2.170616 9.390635 3.429258 11.867076 1.097400 10.622677 2.178593 11.817874 2.763169 13.142151 4.723129 6.288350 6.930636 5.984622 5.837549 4.246877 5.151734 6.901270 6.361561 5.027746 7.476093 6.314557 5.009811 11.035921 2.514245 8.484091 4.341284 12.865163 0.000000 8.200461 5.026140 6.136028 4.927465 5.918357 5.204900 5.910712 5.197690 6.825374 5.252585 9.479078 3.435885 10.782496 3.914596 9.391232 2.170619 11.867690 3.429252 10.622938 1.097400 11.818180 2.178584 13.142175 2.763178 6.900494 5.150731 4.247982 5.839114 5.983834 6.930543 6.289246 4.724299 6.315265 7.475913 5.028212 6.361753 11.037053 5.009805 8.484683 2.514267 12.865783 4.341279 10.753575 0.000000 6.693760 11.004151 7.338097 9.027357 7.534467 8.553299 7.891703 8.870748 7.144694 9.825337 4.873834 12.300353 4.357651 13.637781 4.360653 12.136471 3.092821 14.711644 3.087171 13.338960 2.178929 14.596989 1.107700 15.891345 6.742511 8.487199 9.462795 8.566527 8.362107 7.067015 8.214094 9.894088 8.155883 6.559894 10.562058 9.340365 5.188867 13.905985 5.202954 11.164454 3.204564 15.732116 3.194816 13.373327 0.000000 6.695926 11.911629 7.875800 9.702386 8.371937 8.924837 8.752641 9.284007 7.594313 10.523026 4.893972 13.112223 4.117082 14.451923 4.619762 12.876217 2.722447 15.473196 3.433151 14.018030 2.181665 15.293632 1.104332 16.534238 7.730644 9.360862 9.889786 8.717803 9.387953 7.905865 8.526514 10.218404 8.565577 7.192471 11.121266 10.060521 4.822619 14.760497 5.575429 11.893659 2.518772 16.500284 3.758764 13.991386 1.780842 0.000000 6.710629 10.651719 7.278641 8.657683 7.609867 8.283905 7.707674 8.375063 7.325925 9.300971 4.893883 11.987476 4.617460 13.276120 4.118707 11.913994 3.429152 14.381910 2.728055 13.138351 2.181742 14.340895 1.104469 15.657141 7.010594 8.666954 9.304204 8.208483 8.277955 6.746303 7.548543 9.316651 8.393181 6.979282 9.923340 8.712519 5.569167 13.486381 4.831698 10.998518 3.755436 15.370974 2.524460 13.239366 1.780614 1.786894 0.000000 10.652544 6.710635 8.657486 7.278372 8.374153 7.707919 8.283206 7.609965 9.300819 7.325737 11.987744 4.893862 13.276349 4.617639 11.913903 4.118459 14.381835 3.429422 13.137929 2.727688 14.340508 2.181733 15.656460 1.104464 9.315446 7.547246 6.746560 8.278616 8.207458 9.303652 8.667076 7.010900 8.712567 9.922569 6.979206 8.393011 13.486846 5.569442 10.998428 4.831342 15.370908 3.755887 13.238692 2.523771 15.870549 16.513200 15.736795 0.000000 11.912842 6.695928 9.702475 7.875968 9.283097 8.753497 8.924251 8.372833 10.523055 7.594676 13.112806 4.893986 14.452410 4.117317 12.876444 4.619566 15.473330 2.722800 14.017854 3.432880 15.293443 2.181673 16.533691 1.104336 10.217041 8.525061 7.906662 9.389408 8.716617 9.889466 9.361862 7.732055 10.060733 11.120464 7.193290 8.565977 14.761212 4.822976 11.893943 5.575137 16.500394 2.519439 13.990946 3.758312 16.736343 17.439016 16.513458 1.786892 0.000000 11.007144 6.693814 9.028881 7.338967 8.871235 7.893778 8.553732 7.536160 9.827071 7.145264 12.302809 4.873872 13.640306 4.357215 12.138452 4.361155 14.713870 3.092190 13.340611 3.087841 14.598798 2.178938 15.892853 1.107700 9.894292 8.214072 7.069071 8.364837 8.566328 9.463456 8.488933 6.744504 9.342290 10.563108 6.560667 8.156397 13.908800 5.188206 11.166323 5.203709 15.734418 3.203451 13.374614 3.195962 16.202094 16.738554 15.872588 1.780622 1.780832 0.000000 C20H26N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.35739999999976 AuxInfo=1/0/N:23,24,17,19,18,20,13,15,14,16,5,6,7,8,9,10,21,22,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:50SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5080541 0.0670250 0.0609852 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= 20910 NPrTT= 102958 LenC2= 16014 LenP2D= 47666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 273 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1681.54941883929 -1681.64754144565 -0.098122606365 -1681.91603486199 -0.268493416336 -1681.92822357294 -0.012188710952 -1681.94797145077 -0.019747877835 -1681.94938907057 -0.001417619800 -1681.94948525330 -0.000096182727 -1681.94950612137 -0.000020868066 -1681.94940471846 0.000101402910 -1681.94940942100 -0.000004702539 -1681.94940681987 0.000002601122 -1681.94941071556 -0.000003895683 -1681.94941077417 -0.000000058613 -1681.94941077525 -0.000000001079 -1681.94941077544 -0.000000000194 -1681.94941077544 0.000000000006 -1681.94941078 16 1.675088212596e+03 -8.312184910042e+03 2.773605708052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 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= 640000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.83D+02 7.61D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.18D+02 1.83D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 5.82D-01 5.29D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.50D-04 1.44D-03. 85 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.44D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.30D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.18D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.920 -32.736 272.913 1.233 0.459 157.220 595.026 -43.141 538.696 5.275 -4.210 269.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7377.900S 2017-12-19T23:06:53.000+01:00 -88.07404 -88.07404 -14.00410 -14.00409 -9.95268 -9.95268 -9.93027 -9.93026 -9.92823 -9.92823 -9.92586 -9.92585 -9.91384 -9.91383 -9.90453 -9.90452 -9.90211 -9.90211 -9.90167 -9.90167 -9.90009 -9.90009 -9.89183 -9.89183 -7.67515 -7.67514 -5.69839 -5.69838 -5.69362 -5.69361 -5.68433 -5.68432 -0.87348 -0.83926 -0.77913 -0.77872 -0.72347 -0.71655 -0.70151 -0.69096 -0.67191 -0.67129 -0.66980 -0.64258 -0.61720 -0.59897 -0.59095 -0.56956 -0.54892 -0.54536 -0.54495 -0.51217 -0.51084 -0.50075 -0.46294 -0.44743 -0.43697 -0.42979 -0.42109 -0.41838 -0.41444 -0.41329 -0.40571 -0.40051 -0.39649 -0.39563 -0.37236 -0.37168 -0.37056 -0.36960 -0.36916 -0.36710 -0.35340 -0.34308 -0.34091 -0.33879 -0.33759 -0.32606 -0.31912 -0.31693 -0.31679 -0.30792 -0.30489 -0.29997 -0.29532 -0.29519 -0.27235 -0.26987 -0.22855 -0.22799 -0.22329 -0.22326 -0.18506 -0.18396 -0.17921 -0.17356 -0.03882 -0.03840 -0.03562 -0.03555 0.01427 0.01454 0.02869 0.02880 0.07106 0.08053 0.08258 0.08828 0.09370 0.09716 0.10041 0.10533 0.11267 0.11415 0.11896 0.12256 0.12549 0.13237 0.13444 0.14376 0.14467 0.14697 0.14726 0.15079 0.15644 0.15782 0.15868 0.16142 0.16282 0.17003 0.17104 0.17147 0.18003 0.18342 0.18644 0.19383 0.19747 0.20283 0.20426 0.20731 0.20772 0.21540 0.22839 0.22904 0.22976 0.24223 0.24779 0.24955 0.25741 0.26778 0.26876 0.26882 0.28186 0.28337 0.29885 0.29950 0.30941 0.31714 0.32251 0.32409 0.33292 0.33363 0.34073 0.34612 0.34943 0.34962 0.35331 0.35608 0.36174 0.36489 0.36739 0.36782 0.37630 0.38363 0.38685 0.39104 0.39471 0.39790 0.40180 0.40603 0.40676 0.41559 0.41631 0.42083 0.42576 0.42826 0.43073 0.43603 0.43663 0.43884 0.44894 0.46372 0.46688 0.47337 0.48301 0.48414 0.49381 0.49396 0.51485 0.53192 0.53749 0.54350 0.55656 0.56314 0.56826 0.60809 0.62019 0.62602 0.62979 0.63138 0.63795 0.64024 0.65556 0.67936 0.68040 0.69283 0.69427 0.72534 0.72547 0.75062 0.76073 0.77189 0.78560 0.81309 0.81395 0.83528 0.84859 0.86539 0.87137 0.89106 0.89487 0.89512 0.92612 0.93239 0.93336 0.94231 0.94986 0.96217 0.96295 0.96496 0.99560 0.99564 1.00669 1.02482 1.02871 1.03237 1.04255 1.07039 1.07721 1.08378 1.08756 1.08777 1.09477 1.10131 1.10353 1.13125 1.13480 1.16074 1.16281 1.18111 1.18628 1.19606 1.21321 1.22189 1.24546 1.25308 1.25514 1.27928 1.28312 1.34389 1.35124 1.45599 1.46354 1.48913 1.52380 1.54964 5.15738 5.15931 5.17998 5.18561 5.26290 5.26624 7.48500 7.49291 22.30480 22.30532 22.47308 22.52854 22.53856 22.54457 22.56602 22.56712 22.57781 22.57911 22.61844 22.61906 22.62187 22.65946 22.66137 22.66598 22.69633 22.69664 22.79059 22.79107 31.51102 31.52048 191.73713 191.74584 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.178092 0.178061 -0.054647 -0.054677 -0.369411 -0.347833 -0.347821 -0.369385 -0.653299 -0.653269 -0.198567 -0.198539 -0.271871 -0.271894 -0.179758 -0.179738 -0.377559 -0.377414 -0.391878 -0.392010 0.444389 0.444389 -0.805515 -0.805515 0.213576 0.205112 0.193049 0.229270 0.229273 0.193056 0.205109 0.213578 0.247289 0.269743 0.269738 0.247282 0.249816 0.249813 0.277301 0.277281 0.230290 0.230288 0.228580 0.228579 0.234518 0.224909 0.224394 0.224384 0.224919 0.234520 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 S S N N C C C C C C C C C C C C C C C C C C C C 0.178092 0.178061 -0.054647 -0.054677 0.049277 0.074486 0.074508 0.049302 -0.136266 -0.136249 -0.198567 -0.198539 -0.022055 -0.022081 0.097543 0.097543 -0.147268 -0.147126 -0.163298 -0.163431 0.444389 0.444389 -0.121694 -0.121692 0.00000 5.01222690e-04 -1.70605218e-04 -2.72789694e-04 3.92920428e+02 -3.27361308e+01 2.72913098e+02 1.23299693e+00 4.58601116e-01 1.57220098e+02 -22.9688 -22.8591 -4.6603 -0.9640 -0.0015 -0.0008 0.0019 6.9839 7.8085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9403 -22.8061 6.9836 10.0400 14.2203 17.6998 29.2639 57.3663 65.9573 81.0762 98.7118 106.5813 141.4699 147.6294 189.4827 205.7083 226.0245 263.0154 278.4243 295.9056 308.0202 320.2055 333.1927 339.7544 357.7300 357.7618 371.0273 389.6253 396.6134 407.6243 407.7033 455.7850 481.8422 498.4267 500.0240 580.9854 603.3050 605.6218 631.7246 631.8358 660.9972 664.8300 711.1775 711.3169 747.3905 769.8201 785.0438 786.2081 820.0582 820.1386 849.5566 849.9300 851.0684 886.6714 919.0366 954.6496 955.2858 976.7007 976.8425 984.0511 984.9273 989.2081 997.9931 1005.6725 1006.3021 1019.7150 1046.6342 1046.6620 1053.9300 1071.9078 1073.1729 1083.7254 1114.7851 1114.8066 1134.0906 1146.5542 1152.7150 1152.8794 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