Gaussian 09 GINC-KIMIK2062 CBGUSER 000045256 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5377.inp" -scrdir="/scratch/" chk=000045256.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045256 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 14 15 15 4 7 10 5 6 22 8 23 24 11 12 25 9 26 27 9 28 29 30 31 13 32 33 34 35 36 37 38 39 14 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47 48 1.4209 1.362 1.2211 1.4764 1.4704 1.4634 1.5397 1.5354 1.0997 1.5256 1.0931 1.0985 1.524 1.5242 1.0965 1.5296 1.0918 1.0982 1.5236 1.096 1.0958 1.0963 1.0962 1.5253 1.0968 1.0961 1.0946 1.0959 1.0957 1.0952 1.0963 1.0938 1.5226 1.0921 1.0974 1.0962 1.0965 1.4848 1.3798 1.3797 1.3949 1.086 1.3949 1.0858 1.3947 1.0861 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 7 3 3 3 5 5 6 4 4 4 8 8 23 4 4 4 11 11 12 3 3 3 9 9 26 5 5 5 9 9 28 7 7 7 8 8 30 3 3 3 13 13 32 6 6 6 34 34 35 6 6 6 37 37 38 10 10 10 14 14 40 1 1 1 13 13 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 7 10 10 5 6 22 6 22 22 8 23 24 23 24 24 11 12 25 12 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 116.0845 112.8483 111.8127 111.5527 113.3746 110.1014 108.2398 111.4572 107.0461 106.2727 112.7345 112.8673 108.3483 110.0176 107.8347 104.5779 110.2888 110.2912 111.0746 110.9065 107.1732 107.0208 114.301 114.0483 107.5979 110.0377 107.5737 102.3549 110.7235 110.0241 109.8111 109.8039 109.7006 106.6937 111.4216 110.1494 109.491 109.8002 109.2766 106.5776 110.308 108.8833 112.2295 108.4062 110.0477 106.8283 112.286 110.5509 111.438 106.5644 108.2828 107.4782 111.8325 110.5139 112.1479 107.374 108.6808 106.0133 111.5258 113.0271 109.2916 105.5882 109.22 108.0409 108.8679 109.5085 109.7399 109.5062 110.1974 109.0077 125.9472 110.7889 123.2639 118.9146 118.8928 122.1926 118.9084 121.7712 119.3201 118.9054 122.5492 118.5399 119.9921 120.011 119.9969 119.9909 120.0226 119.9863 120.0106 119.9963 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 11 11 11 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 40 40 40 41 41 41 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 21 21 21 21 13 42 43 2 16 5 6 22 5 6 22 9 26 27 9 26 27 13 32 33 13 32 33 8 23 24 8 23 24 8 23 24 11 12 25 11 12 25 11 12 25 9 28 29 9 28 29 9 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 179.9975 60.2989 -59.3204 0.0025 -179.9379 -49.9398 75.6897 -168.5391 76.788 -157.5825 -41.8113 51.7805 179.6001 -67.6105 -75.0855 52.7341 165.5235 171.1348 52.2916 -65.7643 -61.4377 179.7191 61.6632 50.6351 176.0519 -68.6283 -74.2668 51.15 166.4697 169.921 -64.6622 50.6575 51.8703 174.7111 -66.8033 178.5816 -58.5775 59.9081 -65.1326 57.7082 176.1938 -51.3395 70.2231 -172.6309 -178.2868 -56.7242 60.4218 68.2216 -170.2158 -53.0698 -65.749 175.3893 55.9301 171.7709 52.9092 -66.55 55.2823 -63.5795 176.9613 -49.7829 -169.3446 72.6018 72.6958 -46.8659 -164.9195 -170.7217 69.7166 -48.337 -53.1312 68.9794 -174.1319 177.0309 -60.8584 56.0303 66.2734 -171.6159 -54.7272 51.9562 -70.3559 173.082 -69.7359 167.952 51.3899 173.3128 51.0007 -65.5613 -179.1102 62.1047 -58.2467 -59.9765 -178.7616 60.887 56.5254 -62.2597 177.3889 59.3642 179.0642 -61.0361 -177.5023 -57.8022 62.0974 -61.5411 58.1589 178.0586 149.9421 -30.0441 -30.0002 150.0136 -179.9905 -0.2047 -0.0048 179.781 179.9937 -0.8751 0.0079 179.1392 0.0046 179.9555 -179.7865 0.1644 -0.0109 179.8049 -179.1773 0.6385 -0.0077 -179.9673 -179.9587 0.0817 0.0109 179.9705 -179.8049 0.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 13789 LenP2D= 42735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00335 0.00380 0.00464 0.00470 0.00575 0.00593 0.00665 0.00674 0.00953 0.01290 0.01928 0.01971 0.02141 0.02157 0.02158 0.02158 0.02192 0.02241 0.02256 0.02316 0.02343 0.02426 0.03049 0.03649 0.03726 0.03970 0.04225 0.04496 0.04559 0.04681 0.04913 0.04950 0.04980 0.05118 0.05414 0.05467 0.05493 0.05568 0.05652 0.05670 0.05681 0.05748 0.05869 0.06091 0.06212 0.06342 0.07107 0.07964 0.08011 0.08112 0.08286 0.08344 0.09340 0.09780 0.10353 0.11237 0.12077 0.12187 0.12820 0.13626 0.13947 0.14792 0.15471 0.15944 0.15995 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16023 0.16048 0.16904 0.17400 0.19201 0.20937 0.21805 0.21998 0.22018 0.22513 0.23477 0.23978 0.24502 0.25039 0.25081 0.26678 0.27212 0.27785 0.28866 0.29192 0.29257 0.29422 0.30121 0.30225 0.30268 0.31016 0.32537 0.33726 0.33853 0.33913 0.33975 0.34048 0.34068 0.34085 0.34096 0.34101 0.34106 0.34121 0.34131 0.34143 0.34153 0.34172 0.34205 0.34261 0.34387 0.34431 0.34511 0.34622 0.34792 0.35186 0.35261 0.35269 0.35277 0.35300 0.35459 0.36633 0.37735 0.40670 0.42527 0.43212 0.46490 0.46742 0.48796 0.49585 0.51924 0.92211 RFO step: Lambda=-3.87904657D-07. 1 2 3 0.00284408 0.00000361 0.00000000 0.00000128 0.00000009 0.00000009 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 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 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 2.82494 2.64016 2.37571 2.83571 2.81230 2.79944 2.94956 2.95660 2.09842 2.92650 2.08908 2.09690 2.92314 2.92573 2.09689 2.93641 2.08844 2.09414 2.92534 2.09677 2.09196 2.09568 2.09360 2.92241 2.08909 2.11635 2.08478 2.09043 2.09434 2.09377 2.08982 2.08763 2.88795 2.09393 2.08869 2.08807 2.09076 2.82121 2.68163 2.68225 2.66439 2.06937 2.66660 2.06646 2.67528 2.06990 2.67467 2.07010 2.07096 2.02515 1.96558 2.00279 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1.88627 1.89120 1.96113 1.96667 1.88848 2.14101 1.95749 2.18468 2.05841 2.13156 2.09320 2.09496 2.06922 2.11901 2.09135 2.08090 2.11092 2.09457 2.09339 2.09522 2.09727 2.09182 2.09409 2.09501 2.09417 2.09400 -3.10211 1.06547 -0.97714 0.02804 -3.11145 -0.94052 1.29384 -2.98845 1.39017 -2.65865 -0.65776 0.95060 3.10774 -1.16707 -1.38134 0.77579 2.78417 2.68098 0.60855 -1.44551 -1.28776 2.92299 0.86893 0.96001 3.12377 -1.12993 -1.24139 0.92237 2.95185 2.98819 -1.13124 0.89825 0.98333 3.12967 -1.07876 -3.09731 -0.95096 1.12380 -1.02167 1.12468 -3.08375 -0.96265 1.14527 -3.09477 -3.12777 -1.01986 1.02329 1.12256 -3.05271 -1.00956 -0.90495 -3.02071 1.17644 -3.06669 1.10074 -0.98530 1.16921 -0.94655 -3.03258 -0.93634 -3.01115 1.17645 1.21141 -0.86341 -2.95899 -3.02361 1.18476 -0.91083 -0.93680 1.16672 -3.07084 -3.07635 -0.97284 1.07279 1.17713 -3.00254 -0.95691 0.92798 -1.18045 3.04979 -1.18480 2.98995 0.93701 3.05661 0.94818 -1.10477 -3.03291 1.15087 -0.89813 -0.96216 -3.06156 1.17263 1.04566 -1.05374 -3.10274 1.17103 -3.04463 -0.90573 -2.98276 -0.91523 1.22367 -0.95332 1.11421 -3.03008 -3.11172 0.03505 0.03204 -3.10438 -3.13804 0.00207 -0.00150 3.13861 3.13656 -0.00028 0.00024 -3.13660 0.00150 -3.14142 -3.13856 0.00170 0.00101 -3.13896 3.13777 -0.00220 -0.00025 3.13962 -3.14051 -0.00064 -0.00101 -3.14088 3.13896 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000027 0.009654 0.002843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.443092e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 14 15 15 4 7 10 5 6 22 8 23 24 11 12 25 9 26 27 9 28 29 30 31 13 32 33 34 35 36 37 38 39 14 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47 48 1.4949 1.3971 1.2572 1.5006 1.4882 1.4814 1.5608 1.5646 1.1104 1.5486 1.1055 1.1096 1.5469 1.5482 1.1096 1.5539 1.1052 1.1082 1.548 1.1096 1.107 1.109 1.1079 1.5465 1.1055 1.1199 1.1032 1.1062 1.1083 1.108 1.1059 1.1047 1.5282 1.1081 1.1053 1.105 1.1064 1.4929 1.4191 1.4194 1.4099 1.0951 1.4111 1.0935 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 7 3 3 3 5 5 6 4 4 4 8 8 23 4 4 4 11 11 12 3 3 3 9 9 26 5 5 5 9 9 28 7 7 7 8 8 30 3 3 3 13 13 32 6 6 6 34 34 35 6 6 6 37 37 38 10 10 10 14 14 40 1 1 1 13 13 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 7 10 10 5 6 22 6 22 22 8 23 24 23 24 24 11 12 25 12 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 116.0326 112.6196 114.7515 114.5853 110.9376 110.7995 106.3036 114.2528 108.1429 105.9329 111.8647 110.7813 108.2569 110.6518 108.7087 106.3724 110.3445 111.7466 108.9223 110.2 107.7851 107.7152 113.9682 108.6099 108.4304 110.4703 108.8076 106.2526 110.3094 109.9145 110.1075 109.4504 110.451 106.5353 110.1958 109.8262 109.654 109.352 110.8449 106.9088 112.3433 107.7581 113.494 107.9114 108.507 106.5231 110.355 111.0312 110.5752 109.1794 107.8784 107.7259 110.7464 110.2371 112.69 107.5296 107.97 107.4698 112.7842 110.4995 108.8684 107.4626 109.9238 107.1474 106.9899 108.08 108.3591 112.3584 112.6742 108.2124 122.665 112.1653 125.1696 117.9345 122.1315 119.9332 120.0334 118.5702 121.3963 119.8249 119.2415 120.933 120.0102 119.9445 120.0452 120.1642 119.8532 119.9825 120.0339 119.9847 119.9814 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 15 15 15 14 14 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 11 11 11 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 40 40 40 41 41 41 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 21 21 21 13 42 43 2 16 5 6 22 5 6 22 9 26 27 9 26 27 13 32 33 13 32 33 8 23 24 8 23 24 8 23 24 11 12 25 11 12 25 11 12 25 9 28 29 9 28 29 9 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 -177.9105 60.8802 -56.1685 1.6717 -178.2511 -53.8757 74.1346 -171.2165 79.6286 -152.3611 -37.7122 54.4351 178.045 -66.8996 -79.1495 44.4605 159.5158 153.6873 34.9511 -82.7485 -73.7281 167.5357 49.8361 55.0211 178.9907 -64.7354 -71.0924 52.8772 169.1511 171.2319 -64.7985 51.4754 56.3212 179.3046 -61.8099 -177.4932 -54.5099 64.3756 -58.5599 64.4235 -176.691 -55.18 65.5989 -177.3371 -179.2222 -58.4432 58.6207 64.3109 -174.9101 -57.8462 -51.7716 -172.9739 67.5048 -175.653 63.1447 -56.3766 67.0551 -54.1473 -173.6686 -53.654 -172.5305 67.4078 69.4114 -49.465 -169.5268 -173.2534 67.8702 -52.1916 -53.6544 66.8729 -175.9292 -176.2515 -55.7243 61.4736 67.4707 -172.002 -54.8041 53.1737 -67.6381 174.7433 -67.8825 171.3058 53.6871 175.1281 54.3163 -63.3023 -173.6275 66.0728 -51.3411 -54.9815 -175.2812 67.3049 60.0665 -60.2333 -177.6471 67.0324 -174.5066 -51.9525 -170.9402 -52.4793 70.0748 -54.659 63.8019 -173.644 -178.1485 2.1736 1.9311 -177.7469 -179.7802 0.1234 -0.0949 179.8087 179.6749 -0.0641 0.0032 -179.7358 0.1066 -179.9604 -179.7943 0.1388 0.0766 -179.8196 179.8111 -0.0851 -0.0268 179.8731 -179.9598 -0.0598 -0.0652 -179.9651 179.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301932 0.000000 4.221534 6.304187 0.000000 5.099729 7.189407 1.476406 0.000000 5.830894 7.655909 2.520788 1.539738 0.000000 6.314851 8.508465 2.468866 1.535374 2.541211 0.000000 5.108141 6.958806 1.470385 2.455135 2.904254 3.095148 0.000000 6.546737 8.244676 2.961281 2.552223 1.525596 3.189464 2.522568 0.000000 5.816759 7.409780 2.520501 2.931447 2.508732 3.738046 1.529616 1.523581 0.000000 2.887512 4.884464 1.463403 2.434533 3.144539 3.746750 2.425801 3.740068 3.126576 0.000000 6.159581 8.446995 2.851250 2.510554 3.885137 1.524046 3.645866 4.531359 4.726109 4.026408 0.000000 7.338841 9.497858 3.811178 2.510679 2.977122 1.524155 4.481610 3.835261 4.808675 4.899044 2.510692 0.000000 2.395156 4.215294 2.453093 3.776072 4.548838 4.861082 2.908919 4.843748 3.827301 1.525345 4.820470 6.174393 0.000000 1.420932 2.718884 3.807281 4.948235 5.550602 6.179865 4.312116 5.944957 4.957756 2.519810 6.150588 7.372448 1.522628 0.000000 1.361999 1.221127 5.541734 6.336549 6.947212 7.597550 6.396758 7.692330 6.979452 4.156277 7.457378 8.534858 3.661760 2.361352 0.000000 2.344186 2.384277 6.239566 6.802487 7.496048 7.975450 7.311762 8.460272 7.947638 4.948122 7.732956 8.731089 4.723488 3.663024 1.484802 0.000000 3.561971 2.885753 7.579526 8.167524 8.874090 9.304225 8.624802 9.831603 9.281083 6.294200 8.978209 10.044938 5.935969 4.771852 2.467748 1.379836 0.000000 2.712953 3.549343 5.795345 6.092952 6.821943 7.191524 7.041998 7.963715 7.678539 4.649023 6.966585 7.771160 4.813612 4.110535 2.467391 1.379741 2.415826 0.000000 4.688760 4.259743 8.429017 8.850715 9.595429 9.898079 9.594086 10.685937 10.275769 7.229518 9.508691 10.486099 7.033904 6.001208 3.746812 2.389668 1.394886 2.789732 0.000000 4.081259 4.734540 6.869054 6.982051 7.736903 7.944776 8.200477 8.997089 8.855022 5.853324 7.637975 8.333426 6.116410 5.490011 3.746570 2.389579 2.789640 1.394922 2.415981 0.000000 4.895651 5.018752 8.118737 8.327911 9.089890 9.286874 9.406091 10.311698 10.085916 7.041765 8.903873 9.707213 7.110630 6.300579 4.243896 2.759094 2.415749 2.415940 1.394692 1.394894 0.000000 4.736315 6.843834 2.098940 1.099723 2.138440 2.124387 3.379437 3.465437 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0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329886 0.000000 4.289065 6.352420 0.000000 5.099189 7.197390 1.500595 0.000000 5.952390 7.786257 2.522296 1.560841 0.000000 6.215968 8.444324 2.523297 1.564563 2.624935 0.000000 5.356771 7.217209 1.488208 2.486840 2.927773 3.136410 0.000000 6.827519 8.572249 2.978203 2.575831 1.548638 3.240612 2.543968 0.000000 6.207234 7.834475 2.551099 2.986382 2.541424 3.811021 1.553879 1.548023 0.000000 3.009950 4.927622 1.481401 2.511530 3.225484 3.820790 2.498755 3.863387 3.255009 0.000000 5.902399 8.223804 2.959603 2.554101 3.972339 1.546859 3.766268 4.630291 4.865254 4.082583 0.000000 7.280216 9.471545 3.899307 2.576784 3.072717 1.548231 4.524767 3.850211 4.861841 5.039390 2.538444 0.000000 2.430088 4.240401 2.515544 3.830723 4.707844 4.864608 3.165510 5.137942 4.204168 1.546474 4.725542 6.228435 0.000000 1.494894 2.746761 3.872705 5.010222 5.738420 6.179146 4.579046 6.295896 5.389269 2.560778 6.013187 7.426794 1.528239 0.000000 1.397112 1.257172 5.629629 6.351402 7.083196 7.514812 6.678752 8.010014 7.412248 4.283292 7.206793 8.481493 3.728971 2.453544 0.000000 2.398871 2.443651 6.363930 6.824365 7.625145 7.869180 7.593701 8.747533 8.360023 5.153011 7.449828 8.642413 4.816689 3.778116 1.492921 0.000000 3.700891 2.890928 7.735271 8.159116 8.865335 9.234115 8.942394 10.006777 9.631081 6.476320 8.834731 9.936993 6.129095 4.945199 2.495484 1.419055 0.000000 2.776869 3.715112 6.018345 6.266394 7.214347 7.118883 7.382830 8.454702 8.244467 5.049458 6.575176 7.763164 4.911410 4.270258 2.549028 1.419385 2.457334 0.000000 4.849081 4.299920 8.646719 8.896964 9.634360 9.862318 9.947622 10.888251 10.655143 7.493723 9.394382 10.405951 7.261617 6.203510 3.798043 2.450392 1.409932 2.833009 0.000000 4.187871 4.890831 7.156043 7.205507 8.145291 7.921787 8.576685 9.485820 9.424211 6.304887 7.314929 8.360414 6.270386 5.681347 3.832874 2.449114 2.829300 1.411104 2.452202 0.000000 5.044537 5.126715 8.395062 8.476491 9.312419 9.275148 9.786878 10.654038 10.563910 7.421761 8.717714 9.689012 7.323242 6.512687 4.320471 2.828247 2.447197 2.449828 1.415699 1.415376 0.000000 4.593792 6.704095 2.102477 1.110434 2.179150 2.152851 3.406422 3.513402 3.941383 2.567986 2.724447 2.801897 3.875416 4.822154 5.752441 6.030799 7.334044 5.365474 7.970878 6.212455 7.480229 0.000000 6.728115 8.565268 3.482220 2.209698 1.105494 2.839249 3.945310 2.197273 3.508687 4.193851 4.264556 2.681448 5.697983 6.676789 7.799038 8.180638 9.376253 7.653232 10.021789 8.436447 9.596257 2.556889 0.000000 5.459308 7.078187 2.791162 2.180063 1.109631 3.550518 3.315190 2.175304 2.802164 2.950943 4.724956 4.014971 4.475207 5.259192 6.462587 7.044187 8.206161 6.785193 9.019485 7.753136 8.818160 2.433179 1.773402 0.000000 6.855306 9.042358 2.777872 2.192052 2.901193 1.109624 2.823532 2.944204 3.421675 4.231752 2.161618 2.161894 5.172925 6.598015 8.199708 8.693769 10.077778 8.031728 10.786334 8.909493 10.260549 3.073962 3.208931 3.922792 0.000000 5.135717 6.831311 2.117984 3.429642 3.927774 4.098982 1.105157 3.508479 2.199330 2.633547 4.454812 5.554274 2.750375 4.121892 6.426166 7.488764 8.812508 7.430885 9.910147 8.707783 9.865439 4.206523 4.985968 4.129335 3.791152 0.000000 6.153510 8.128287 2.117923 2.777931 3.358389 2.826614 1.108173 2.832682 2.180110 3.405859 3.379371 4.221034 3.957737 5.450445 7.519244 8.353907 9.737310 8.011837 10.681247 9.139893 10.415479 3.783264 4.206028 4.019213 2.198400 1.770577 0.000000 7.537565 9.417450 3.397731 2.868345 2.190887 2.953657 2.845045 1.109562 2.184357 4.560639 4.371297 3.447809 5.743272 7.032041 8.787163 9.472257 10.776773 9.063139 11.610764 10.045021 11.279376 3.889630 2.528811 3.096267 2.366564 3.856616 2.684623 0.000000 7.543418 9.114999 3.981624 3.534121 2.191462 4.235433 3.510582 1.107017 2.195315 4.661140 5.680866 4.599978 5.962001 6.988951 8.635443 9.387219 10.578021 9.168112 11.464307 10.182026 11.285135 4.344895 2.531624 2.498835 3.950446 4.360707 3.851062 1.776451 0.000000 5.797966 7.178701 2.871796 3.426635 2.839925 4.560576 2.193927 2.182653 1.108986 3.043619 5.560532 5.574990 3.977465 4.913567 6.883048 7.909074 9.102195 7.957192 10.184924 9.179327 10.221191 4.176541 3.840773 2.647758 4.360277 2.511961 3.096429 3.094322 2.491017 0.000000 7.109225 8.651763 3.489206 3.977814 3.510757 4.556286 2.190884 2.200985 1.107883 4.225879 5.580093 5.582473 4.961242 6.155923 8.311562 9.333315 10.600082 9.261714 11.665529 10.467971 11.607464 4.988547 4.365781 3.830571 3.938008 2.545340 2.478492 2.495537 2.570476 1.780995 0.000000 2.604841 4.640281 2.101349 2.569174 3.370356 3.884418 3.415381 4.381299 4.099315 1.105500 4.041343 4.887041 2.159929 2.744576 3.800299 4.410211 5.737132 4.154214 6.640003 5.335770 6.471824 2.138893 4.141093 3.007434 4.550861 3.691800 4.207486 5.068270 5.139307 3.886155 5.142627 0.000000 3.444220 4.941268 2.184389 3.015370 3.178406 4.475927 2.753305 3.656718 2.975322 1.119924 5.007661 5.578020 2.178375 2.799776 4.514972 5.503515 6.711735 5.606220 7.798220 6.872729 7.869616 3.158419 4.178046 2.607694 4.787808 2.848009 3.816405 4.551357 4.235357 2.405692 3.927109 1.783419 0.000000 5.289283 7.590147 2.530377 2.732642 4.228697 2.190216 3.274230 4.739666 4.613950 3.565131 1.103219 3.500769 3.909150 5.251285 6.639444 7.031274 8.442113 6.287142 9.115682 7.170774 8.555082 2.985591 4.766877 4.857152 2.546545 3.734207 2.946815 4.594547 5.836612 5.250269 5.289202 3.698648 4.568434 0.000000 6.908591 9.235101 3.937129 3.523320 4.810401 2.201057 4.505475 5.298781 5.585984 5.135850 1.106209 2.822161 5.680711 7.002103 8.209165 8.410156 9.786512 7.474090 10.289393 8.126509 9.540442 3.767657 4.988412 5.667310 2.472980 5.168242 3.886478 4.831495 6.329873 6.395009 6.162227 5.141834 6.051952 1.800737 0.000000 5.592396 7.905864 3.413845 2.866298 4.298787 2.196820 4.511638 5.249167 5.564977 4.231650 1.108277 2.761116 4.886353 5.977879 6.796971 6.834155 8.175097 5.823715 8.608548 6.423204 7.831399 2.581335 4.475544 4.901269 3.090160 5.170247 4.316631 5.124657 6.246830 6.119886 6.394595 3.898717 5.193072 1.787760 1.788438 0.000000 6.972538 9.117328 4.182993 2.784418 3.311424 2.199983 5.088643 4.429187 5.440090 5.068125 2.871929 1.107975 6.293477 7.327832 8.070303 8.067534 9.299856 7.112840 9.660664 7.583967 8.880037 2.559546 2.807068 4.032931 3.091433 6.079614 4.966152 4.251009 5.114079 5.989780 6.286133 4.676704 5.617544 3.842973 3.306201 2.650162 0.000000 8.062454 10.312412 4.705105 3.532841 4.128577 2.191918 5.234633 4.727627 5.683008 5.922902 2.702196 1.105886 6.981409 8.231326 9.282594 9.385729 10.688936 8.418174 11.095406 8.934107 10.291076 3.758295 3.736049 5.104711 2.552111 6.219114 4.734982 4.137686 5.480863 6.490970 6.291418 5.789552 6.546599 3.751492 2.533803 2.962162 1.785695 0.000000 7.876873 9.975279 4.293097 2.921607 2.828287 2.221931 4.693546 3.409055 4.674652 5.423242 3.514093 1.104729 6.733310 7.922582 9.056813 9.287366 10.554392 8.495615 11.061325 9.123023 10.406245 3.306830 2.182655 3.808696 2.486093 5.784436 4.428048 2.942271 3.952888 5.386140 5.316241 5.353959 5.763665 4.374415 3.787061 3.825506 1.789775 1.782394 0.000000 3.380011 4.848959 2.835395 4.300699 5.029951 5.251572 2.928154 5.125641 3.926813 2.195351 5.203217 6.700844 1.108058 2.140003 4.562406 5.775378 7.029847 5.972516 8.225232 7.344356 8.363187 4.591652 6.093904 4.855791 5.332615 2.168137 3.706112 5.696529 5.914086 3.705192 4.475191 3.087604 2.520857 4.309551 6.067637 5.562263 6.923787 7.422539 7.121270 0.000000 2.624614 4.657343 2.695804 3.931038 5.096672 4.665743 3.473135 5.596460 4.768580 2.172280 4.185934 6.055070 1.105287 2.169883 3.967440 4.844398 6.209836 4.713656 7.231818 5.999001 7.143690 3.911907 6.011944 5.048059 5.018269 3.120980 4.004951 6.033140 6.532002 4.758661 5.501763 2.527173 3.089707 3.269892 5.059293 4.303244 6.117571 6.674283 6.713123 1.780906 0.000000 2.116814 2.727460 4.707398 5.949468 6.740623 7.007289 5.256190 7.189236 6.151899 3.530914 6.697962 8.323948 2.200266 1.104962 2.720883 4.087037 5.121799 4.717287 6.418254 6.100851 6.834388 5.809602 7.706675 6.308923 7.358488 4.618416 6.051339 7.876936 7.900597 5.701048 6.803978 3.790400 3.789159 5.830381 7.613950 6.695296 8.266803 9.065494 8.862932 2.459489 2.567701 0.000000 2.121479 2.646809 4.213536 5.269824 5.705669 6.602332 4.791927 6.205459 5.293599 2.793195 6.668602 7.781042 2.205263 1.106383 2.691718 4.090034 5.095028 4.770452 6.410434 6.156581 6.862078 5.115212 6.645367 5.054164 6.991358 4.360882 5.785659 7.065340 6.745496 4.614174 6.044916 3.018476 2.575520 5.986323 7.699614 6.658687 7.673090 8.673948 8.144154 2.579815 3.109011 1.791422 0.000000 4.037607 2.547064 8.190462 8.727998 9.341089 9.893601 9.288526 10.387640 9.904347 6.837807 9.564168 10.669365 6.391014 5.044377 2.666174 2.167762 1.095062 3.439724 2.189918 3.924097 3.449092 7.979153 9.916255 8.607950 10.676375 9.065713 10.147581 11.217673 10.904377 9.281572 10.825446 6.217532 6.939781 9.102670 10.543982 8.984073 10.084114 11.466824 11.233888 7.181258 6.596840 5.098009 5.035746 0.000000 2.413384 4.020271 5.057107 5.305404 6.369876 6.082803 6.445633 7.585783 7.387253 4.228153 5.492568 6.788420 4.154907 3.819626 2.765037 2.174136 3.442964 1.093526 3.926437 2.184814 3.446602 4.435511 6.834629 6.054899 6.984535 6.541275 7.009863 8.127514 8.366125 7.203192 8.397855 3.338382 4.927728 5.195412 6.394368 4.768564 6.202192 7.421035 7.559926 5.241923 3.848501 4.368938 4.453517 4.332097 0.000000 5.825436 4.961724 9.694357 9.944145 10.625256 10.935335 10.975278 11.877222 11.638997 8.504321 10.486318 11.452025 8.252765 7.115441 4.669369 3.443060 2.174730 3.928350 1.095342 3.444779 2.181003 9.015237 10.996818 9.965763 11.861419 10.915697 11.734400 12.628797 12.412260 11.121145 12.643413 7.666447 8.745829 10.210039 11.380087 9.692539 10.684074 12.149233 12.085317 9.183662 8.260880 7.268856 7.245904 2.527204 5.021776 0.000000 4.831643 5.853088 7.226039 7.113150 8.121878 7.641233 8.685231 9.508891 9.573660 6.576025 6.953024 7.942440 6.657966 6.295428 4.720225 3.441919 3.924742 2.174890 3.444501 1.095448 2.180125 6.087393 8.310033 7.853141 8.668725 8.914365 9.139301 9.968719 10.240519 9.443014 10.624121 5.575506 7.240705 6.933319 7.672471 5.974048 7.116870 8.416634 8.757164 7.747674 6.270434 6.767203 6.845375 5.019529 2.518537 4.349420 0.000000 6.113699 6.201231 9.294733 9.270757 10.104421 9.983318 10.716919 11.495456 11.491703 8.392717 9.393409 10.276716 8.349772 7.590682 5.416305 3.924152 3.439597 3.441768 2.180817 2.180492 1.095905 8.236707 10.302671 9.642088 11.003800 10.844659 11.303661 12.085440 12.118741 11.181243 12.549433 7.408022 8.859733 9.310537 10.157485 8.443518 9.406993 10.821589 11.005912 9.403059 8.124552 7.914081 7.946942 4.357493 4.353004 2.511817 2.510455 0.000000 0.4930525 0.1232595 0.1072507 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= 256 256 256 256 256 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 13675 LenP2D= 42241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.05D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.590704201114 -905.760947305730 -0.170243104616 -905.929931875650 -0.168984569921 -904.453213586318 1.476718289332 -905.894709602834 -1.441496016516 -906.072852082377 -0.178142479543 -906.073535636336 -0.000683553959 -906.074037492424 -0.000501856087 -906.074090404381 -0.000052911957 -906.074369922696 -0.000279518315 -906.074374899706 -0.000004977010 -906.074373015236 0.000001884469 -906.074377026146 -0.000004010909 -906.074377309280 -0.000000283134 -906.074377313082 -0.000000003802 -906.074377313501 -0.000000000419 -906.074377313495 0.000000000006 -906.074377313506 -0.000000000010 -906.074377314 18 9.028983889280e+02 -5.467981517141e+03 1.979716761705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. -6.25223171e-01 4.64283303e-01 -1.22719170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 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 1 -0.001792292 0.022422253 0.002894919 0.011117895 -0.051319531 -0.007130124 0.009454535 -0.006005292 -0.000000206 -0.013663396 0.005581255 0.000178902 0.006962496 -0.006048067 -0.009878869 0.001178198 0.004179666 0.004120578 -0.021219942 0.004410181 0.006523104 -0.002407274 0.000885112 -0.002720667 -0.002163700 -0.007807678 -0.001707416 0.002268872 -0.000932675 0.010019456 -0.002450741 0.002576994 0.009705151 -0.007557306 0.006697663 0.000500367 0.015855296 0.001506465 -0.002436582 -0.024162245 -0.022256601 0.006840235 0.014500169 0.041739620 0.000491106 -0.023647686 -0.026628193 0.003965619 0.024866206 -0.002809347 0.002534472 -0.010986135 0.025865465 -0.005676499 0.012563369 -0.001687550 0.002156141 -0.005848799 0.010554776 -0.003468511 0.006880619 0.011594749 -0.000628378 0.006810508 0.002630710 0.002345278 -0.001941353 0.007759115 -0.000401349 0.006235742 -0.003166006 -0.004342653 -0.005342568 -0.006804893 0.000072617 0.010218186 -0.001907036 0.002384678 -0.007001997 0.004947037 0.003089239 -0.007142542 0.001977019 0.003845053 -0.003234541 -0.001520518 -0.006549036 0.005650846 -0.003505870 -0.004813255 -0.004009735 -0.006721139 0.002101733 0.002781206 0.004597291 0.000244133 0.002227038 -0.007532752 -0.012949581 0.004046316 -0.005116542 0.000206167 -0.005033308 0.005908747 0.003099097 0.006690528 0.002752346 -0.000906470 0.006071359 0.003766910 -0.003213030 -0.002694668 0.004445382 0.004424568 -0.002688686 -0.000736013 -0.006789590 -0.006152982 -0.004992299 0.000415278 -0.001771944 0.002486701 0.004901167 0.004251001 -0.006325637 0.001650351 0.001487364 -0.005144930 -0.005853774 -0.001109261 -0.007031481 0.000122550 -0.005155821 -0.004412903 0.001321933 0.006268572 -0.000151119 0.001185050 -0.002787596 0.005696080 -0.001566270 0.003580200 0.005582538 -0.000306680 0.051319531 0.009548536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.100374212816 -906.100404975925 -0.000030763109 -906.100404763423 0.000000212502 -906.100405087045 -0.000000323622 -906.100405117377 -0.000000030332 -906.100405130922 -0.000000013545 -906.100405131496 -0.000000000574 -906.100405131499 -0.000000000003 -906.100405131461 0.000000000037 -906.100405131 9 9.013513727378e+02 -5.403073481016e+03 1.948349174127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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 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 -18.802020 -18.754979 -13.977333 -10.025119 -9.953604 -9.928001 -9.919740 -9.917377 -9.917117 -9.916380 -9.916134 -9.915729 -9.914682 -9.911633 -9.897428 -9.893400 -9.889139 -9.887863 -9.884205 -9.877693 -9.866445 -1.002625 -0.924562 -0.832329 -0.787751 -0.729547 -0.712248 -0.704893 -0.690824 -0.684114 -0.660372 -0.627083 -0.602724 -0.585559 -0.559565 -0.557544 -0.550744 -0.532733 -0.513773 -0.502184 -0.482322 -0.467653 -0.443914 -0.438960 -0.426381 -0.412714 -0.411546 -0.403033 -0.397782 -0.392104 -0.389463 -0.382814 -0.380858 -0.373338 -0.366097 -0.359045 -0.356779 -0.343414 -0.333936 -0.330235 -0.328261 -0.324831 -0.320358 -0.318319 -0.311254 -0.306459 -0.298919 -0.295346 -0.288801 -0.288047 -0.280396 -0.271300 -0.266464 -0.255672 -0.252347 -0.236327 -0.235677 -0.225108 -0.149636 -0.084880 -0.046072 0.003821 0.053566 0.075382 0.078298 0.087168 0.091119 0.098687 0.099500 0.102562 0.103349 0.111184 0.117889 0.122339 0.124936 0.130606 0.134858 0.138509 0.142620 0.149584 0.151920 0.153898 0.155415 0.163519 0.166661 0.170044 0.173095 0.175993 0.179777 0.186100 0.189400 0.194676 0.199065 0.201526 0.203459 0.206228 0.209404 0.210376 0.217124 0.222544 0.228836 0.230792 0.235649 0.240753 0.253570 0.259979 0.263354 0.265655 0.268932 0.275134 0.277877 0.284007 0.288726 0.293122 0.302238 0.307671 0.316306 0.317885 0.326711 0.329606 0.337190 0.339010 0.343242 0.351296 0.353896 0.357697 0.362062 0.362451 0.372995 0.381448 0.383965 0.387450 0.395879 0.397525 0.400528 0.404244 0.410865 0.419168 0.422729 0.427246 0.433421 0.444402 0.453222 0.460795 0.465413 0.469128 0.484186 0.489654 0.492604 0.502094 0.505603 0.522501 0.526118 0.533611 0.553236 0.570328 0.583338 0.591610 0.606284 0.620154 0.630212 0.657068 0.661213 0.669311 0.698789 0.705839 0.718465 0.737896 0.769767 0.774463 0.822920 0.845045 0.853355 0.859454 0.869029 0.876306 0.896670 0.901511 0.914016 0.924143 0.942710 0.954872 0.962312 0.966928 0.976821 0.988495 0.999899 1.027305 1.032187 1.048825 1.054126 1.065906 1.073883 1.084631 1.088183 1.105935 1.113245 1.122998 1.128239 1.142347 1.145234 1.150209 1.171707 1.175602 1.177184 1.191763 1.207939 1.213633 1.225024 1.266937 1.270417 1.287165 1.313427 1.337472 1.348785 1.373802 1.416654 1.454973 1.483107 1.497522 1.588249 1.672713 1.781797 22.274395 22.465379 22.477918 22.512005 22.543977 22.545942 22.579242 22.595758 22.625886 22.644138 22.655975 22.660523 22.670971 22.680052 22.681142 22.690828 22.695366 22.765806 31.572071 41.519061 41.562969 29.115511 29.117140 22.049002 15.956225 15.959025 15.953731 15.956250 15.959462 15.954543 15.955837 15.955565 15.955033 15.958460 15.958146 15.956353 15.959182 15.958547 15.958031 15.957250 15.956931 15.956805 2.479982 2.805229 1.654695 1.509594 1.420333 1.483654 1.452981 1.598915 1.622772 1.413438 1.603284 1.350408 1.595577 1.487342 1.444862 1.514297 1.382845 1.438107 1.424555 1.234906 1.227706 1.091392 1.435581 1.141083 1.284535 1.419195 1.119971 1.235169 1.653402 1.252044 1.180861 1.399335 1.118497 1.249183 1.240976 1.260302 1.262761 1.166460 1.294880 1.074658 1.109099 1.302730 1.487004 1.334775 1.319798 1.257183 1.756980 1.156492 1.235672 1.280662 1.326977 1.398561 1.524962 1.923393 1.303388 1.202518 2.447864 1.774833 1.783810 1.390561 1.918451 2.179866 1.117583 1.137260 1.049450 1.157066 1.221774 1.190786 1.232181 1.731056 1.147580 1.182775 1.190402 1.150198 1.255072 1.229803 1.241750 1.248800 1.164166 1.159822 1.221971 1.253730 1.040502 1.222053 1.727369 1.269329 1.599391 1.354406 1.429834 1.411310 1.248605 1.113508 1.418039 1.332680 1.226225 1.083217 1.331512 1.284118 1.394837 1.385622 1.385197 1.359078 1.286635 1.487719 1.706090 1.393515 1.485106 1.541179 1.394619 1.705690 1.645995 1.297100 1.536858 1.553009 1.409476 1.484447 1.608345 1.328585 1.250740 1.397427 1.587338 1.750540 1.738288 1.764146 1.694397 1.576899 1.534725 1.835283 1.773981 1.585300 1.733386 1.743516 1.897958 1.873412 2.183719 2.149650 1.947226 2.301750 2.307449 2.587955 2.323338 2.362562 2.168984 2.174867 1.724935 1.643935 1.890335 2.118040 2.205058 2.251005 2.383588 2.203942 2.293721 2.175872 1.976963 2.172474 2.094344 2.189274 3.232061 1.998105 1.940038 1.691478 1.822550 2.055219 2.975612 2.393142 2.155191 2.374411 2.218584 2.493676 2.874640 2.855496 2.731622 2.985354 2.887051 2.828791 2.898821 2.736458 2.833259 2.945352 2.991946 2.922906 2.925652 3.042142 2.904231 2.878246 2.921750 2.975518 2.966483 2.973689 2.793048 2.727478 2.834101 2.616932 2.687978 2.693758 2.637756 2.795807 2.619979 2.725308 2.631909 2.724616 2.759738 2.622744 2.749535 2.817593 2.815369 2.709449 2.696906 2.732693 2.724652 2.825619 2.852664 2.883863 2.981933 2.777899 3.046017 2.921605 3.081123 3.967704 5.039583 5.368204 57.409876 57.413942 57.407919 57.410218 57.413611 57.406163 57.400953 57.396367 57.406069 57.395362 57.393162 57.398248 57.395664 57.387458 57.368012 57.388752 57.383194 57.380876 80.071106 105.849525 105.839999 9.013513727378D+02 PT5852.500S 2017-05-10T17:58:40.000+02:00 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 O O N 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 H -0.243210 -0.225839 -0.071443 -0.035103 -0.471060 -0.078478 -0.465654 -0.423754 -0.407187 -0.365472 -0.727122 -0.757115 -0.433117 -0.293031 0.177711 0.255478 -0.377121 -0.344286 -0.227582 -0.231643 -0.231971 0.210079 0.228233 0.207368 0.218883 0.216241 0.219226 0.207252 0.214141 0.208639 0.203716 0.236869 0.177640 0.247333 0.201242 0.202751 0.211952 0.218721 0.220888 0.203480 0.233758 0.233982 0.219017 0.268828 0.257087 0.237616 0.235287 0.236773 0.00000 -9.92800 -9.91974 -9.91738 -9.91712 -9.91638 -9.91613 -9.91573 -9.91468 -9.91163 -9.89743 -9.89340 -9.88914 -9.88786 -9.88420 -9.87769 -9.86645 -1.00263 -0.92456 -0.83233 -0.78775 -0.72955 -0.71225 -0.70489 -0.69082 -0.68411 -0.66037 -0.62708 -0.60272 -0.58556 -0.55956 -0.55754 -0.55074 -0.53273 -0.51377 -0.50218 -0.48232 -0.46765 -0.44391 -0.43896 -0.42638 -0.41271 -0.41155 -0.40303 -0.39778 -0.39210 -0.38946 -0.38281 -0.38086 -0.37334 -0.36610 -0.35905 -0.35678 -0.34341 -0.33394 -0.33024 -0.32826 -0.32483 -0.32036 -0.31832 -0.31125 -0.30646 -0.29892 -0.29535 -0.28880 -0.28805 -0.28040 -0.27130 -0.26646 -0.25567 -0.25235 -0.23633 -0.23568 -0.22511 -0.14964 -0.08488 -0.04607 0.00382 0.05357 0.07538 0.07830 0.08717 0.09112 0.09869 0.09950 0.10256 0.10335 0.11118 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85928 0.94819 0.90616 1.02966 1.14758 1.24012 0.21495 0.36388 0.44926 1.13253 0.85916 0.97472 0.86014 1.24802 1.09334 1.03435 0.42499 0.24808 0.38444 1.15935 0.83093 0.82133 0.77347 0.90258 0.93593 1.18136 0.05246 0.08574 0.36321 1.17443 0.81403 0.72955 0.59726 0.90603 0.81801 0.84241 0.11447 0.01998 0.01333 1.17428 0.81420 0.71984 0.65599 0.88047 0.90060 0.87924 0.12089 0.15551 0.14434 1.17435 0.81411 0.72447 0.55538 0.88695 0.85971 0.85733 0.10714 0.05782 0.03160 1.17432 0.81418 0.72944 0.64448 0.86184 0.87419 0.89487 0.13783 0.16227 0.13438 1.17430 0.81427 0.72241 0.62775 0.88215 0.86531 0.90586 0.14355 0.08695 0.18441 1.17430 0.81427 0.72321 0.61610 0.90039 0.87908 0.87564 0.17493 0.14247 0.09054 1.17434 0.81420 0.73189 0.62159 0.82053 0.92263 0.88454 0.06213 0.17169 0.13944 1.17426 0.81428 0.72427 0.69813 0.89877 0.92254 0.87953 0.20053 0.23499 0.17517 1.17426 0.81429 0.72376 0.70491 0.91151 0.88164 0.90712 0.23607 0.17645 0.20749 1.17428 0.81414 0.72562 0.62442 0.85701 0.91546 0.89733 0.08249 0.16384 0.15710 1.17444 0.81413 0.74754 0.62571 0.83961 0.76546 0.96936 0.06566 0.07329 0.19618 1.17461 0.81387 0.80514 0.22610 0.80251 0.91176 0.73729 0.08650 0.06464 0.16589 1.17435 0.81391 0.75402 0.47218 0.90581 0.89479 0.80929 -0.10527 -0.12254 0.19255 1.17441 0.81402 0.75583 0.55840 0.89790 0.95331 0.75149 0.07874 0.14813 0.21078 1.17441 0.81400 0.75525 0.56448 0.93817 0.90806 0.75654 0.19116 0.01670 0.22168 1.17441 0.81416 0.75586 0.52180 0.92514 0.90903 0.77184 0.16402 -0.05069 0.23481 1.17441 0.81415 0.75568 0.51936 0.90025 0.93441 0.77089 0.00071 0.12323 0.22527 1.17445 0.81416 0.75966 0.52508 0.90536 0.93226 0.75496 0.04833 0.09564 0.21301 0.51859 0.28945 0.51577 0.27223 0.51475 0.28189 0.51901 0.27846 0.51861 0.28499 0.51692 0.26907 0.51438 0.28728 0.51550 0.27479 0.51448 0.28678 0.51333 0.28865 0.51497 0.25477 0.51395 0.31517 0.50731 0.24050 0.51183 0.28474 0.51041 0.29532 0.51020 0.28246 0.51081 0.27427 0.51349 0.26771 0.51254 0.29301 0.50879 0.26184 0.51323 0.24969 0.51137 0.26668 0.51043 0.21951 0.51209 0.21876 0.51533 0.25152 0.51542 0.25358 0.51542 0.25249 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 O O N 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 H -0.291457 -0.259759 -0.106352 -0.029487 -0.445360 -0.068843 -0.427799 -0.406966 -0.390927 -0.342974 -0.722482 -0.737493 -0.411675 -0.271395 0.211699 0.210916 -0.343003 -0.340452 -0.220385 -0.218362 -0.222907 0.191952 0.211997 0.203360 0.202532 0.196396 0.214011 0.198337 0.209711 0.198741 0.198017 0.230259 0.170885 0.252195 0.203438 0.194273 0.207338 0.214921 0.218797 0.194453 0.229370 0.237080 0.221953 0.270061 0.269149 0.233155 0.230996 0.232087 0.00000 -5.73421016e-01 5.61342351e-01 -1.41077340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4575 1.4268 -0.3586 2.0709 -120.4131 -124.9816 -130.7351 14.9373 -0.6988 -2.0342 4.9635 0.3950 -5.3585 14.9373 -0.6988 -2.0342 129.5548 9.5851 -8.3195 21.2010 49.2502 -25.7177 18.0946 -15.7845 6.9070 -2.3179 -9904.1536 -2362.8868 -768.1892 183.6664 -313.1620 79.4527 -19.2775 -95.0680 -12.1681 -2157.1384 -1960.9542 -525.9436 -22.1789 -39.6508 -63.8005 0 -906.1004051 3.752E-9 4.878E-5 3.6902342,0.2936573,-3.9838916,11.1055205,-0.5195641,-1.512391 C01 [X(C18H27N1O2)] -0.573421 0.5613424 -0.1410773 @ -0.000040297 0.000111787 0.000131438 0.000079887 -0.000156704 0.000012287 0.000093165 -0.000080177 -0.000053486 0.000013708 0.000008295 0.000030328 -0.000014729 0.000031216 -0.000046391 0.000005075 -0.000010974 0.000045255 -0.000031837 0.000006300 0.000105543 -0.000006945 0.000006638 -0.000001734 -0.000024307 -0.000042913 -0.000030342 -0.000102976 0.000048124 0.000062928 -0.000055880 -0.000002967 0.000035283 -0.000008973 -0.000003708 -0.000035335 0.000112554 0.000011768 -0.000043492 -0.000132528 -0.000049275 0.000023309 0.000045634 0.000220643 -0.000158723 -0.000138066 -0.000134264 0.000075028 0.000140352 0.000048787 -0.000032181 0.000049075 0.000060677 -0.000035100 -0.000042105 -0.000030871 -0.000023280 -0.000016275 -0.000050726 -0.000000916 0.000002181 -0.000007145 -0.000010585 -0.000001140 -0.000004765 0.000003896 -0.000009679 -0.000028067 0.000004822 -0.000013359 0.000003716 0.000036576 -0.000001900 0.000018762 -0.000009389 -0.000034310 0.000029966 -0.000019221 0.000030143 0.000014277 -0.000020281 0.000022457 -0.000018959 -0.000003887 -0.000008079 -0.000011132 0.000017202 -0.000001926 0.000011267 0.000030476 0.000007536 0.000019295 0.000006798 -0.000017255 -0.000003528 0.000011551 0.000029594 -0.000005561 -0.000024205 0.000020934 0.000044505 -0.000006747 0.000021425 0.000002458 -0.000044895 0.000025798 -0.000015955 -0.000014322 -0.000004373 -0.000004205 -0.000008389 0.000012635 -0.000014860 -0.000022317 0.000019510 -0.000010864 -0.000000464 0.000013586 0.000030430 0.000015969 -0.000006185 0.000004731 0.000017654 0.000003173 0.000017736 -0.000000621 0.000029725 -0.000005273 0.000007748 -0.000030112 -0.000013779 -0.000000385 -0.000016876 -0.000025028 0.000014154 -0.000005210 -0.000010204 0.000011600 0.000001822 -0.000000697 -0.000034027 -0.000014647 -0.000008772 -0.000019127 262.19809999999984 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000045256 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22979.inp" -scrdir="/scratch/" chk=000045256-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045256 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 (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| 0.000224 0.000059 0.108092 0.024985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.328815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.2725326669 264 612 264 79 79 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 48 48 48 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 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329887 0.000000 4.289065 6.352421 0.000000 5.099189 7.197391 1.500595 0.000000 5.952389 7.786257 2.522296 1.560842 0.000000 6.215967 8.444324 2.523297 1.564562 2.624935 0.000000 5.356770 7.217209 1.488208 2.486840 2.927774 3.136410 0.000000 6.827519 8.572249 2.978203 2.575830 1.548639 3.240611 2.543968 0.000000 6.207233 7.834475 2.551099 2.986382 2.541424 3.811021 1.553879 1.548024 0.000000 3.009949 4.927623 1.481402 2.511530 3.225484 3.820789 2.498755 3.863387 3.255008 0.000000 5.902398 8.223804 2.959602 2.554101 3.972340 1.546859 3.766268 4.630292 4.865253 4.082583 0.000000 7.280216 9.471546 3.899306 2.576784 3.072717 1.548231 4.524766 3.850210 4.861841 5.039390 2.538445 0.000000 2.430088 4.240402 2.515544 3.830722 4.707844 4.864607 3.165509 5.137942 4.204167 1.546474 4.725541 6.228435 0.000000 1.494894 2.746762 3.872705 5.010222 5.738420 6.179145 4.579045 6.295896 5.389268 2.560778 6.013186 7.426793 1.528239 0.000000 1.397113 1.257173 5.629630 6.351402 7.083196 7.514812 6.678752 8.010015 7.412248 4.283292 7.206792 8.481493 3.728972 2.453544 0.000000 2.398872 2.443652 6.363930 6.824366 7.625145 7.869179 7.593701 8.747533 8.360022 5.153011 7.449828 8.642414 4.816689 3.778116 1.492921 0.000000 3.700891 2.890928 7.735271 8.159116 8.865335 9.234114 8.942394 10.006777 9.631080 6.476319 8.834730 9.936993 6.129095 4.945199 2.495483 1.419055 0.000000 2.776869 3.715113 6.018345 6.266395 7.214347 7.118882 7.382829 8.454702 8.244466 5.049458 6.575176 7.763164 4.911410 4.270258 2.549028 1.419385 2.457334 0.000000 4.849081 4.299920 8.646719 8.896964 9.634360 9.862317 9.947622 10.888251 10.655143 7.493723 9.394382 10.405952 7.261617 6.203510 3.798042 2.450391 1.409932 2.833009 0.000000 4.187871 4.890831 7.156044 7.205508 8.145291 7.921787 8.576685 9.485820 9.424211 6.304887 7.314929 8.360415 6.270386 5.681346 3.832873 2.449114 2.829299 1.411104 2.452201 0.000000 5.044537 5.126715 8.395061 8.476491 9.312418 9.275147 9.786878 10.654038 10.563909 7.421760 8.717713 9.689012 7.323241 6.512687 4.320470 2.828247 2.447197 2.449828 1.415700 1.415376 0.000000 4.593791 6.704095 2.102477 1.110435 2.179150 2.152850 3.406422 3.513402 3.941383 2.567986 2.724448 2.801897 3.875415 4.822154 5.752442 6.030799 7.334044 5.365474 7.970878 6.212456 7.480229 0.000000 6.728115 8.565268 3.482220 2.209698 1.105494 2.839249 3.945310 2.197274 3.508688 4.193851 4.264556 2.681448 5.697982 6.676789 7.799038 8.180637 9.376252 7.653232 10.021789 8.436446 9.596257 2.556888 0.000000 5.459308 7.078188 2.791161 2.180063 1.109630 3.550517 3.315190 2.175304 2.802163 2.950943 4.724956 4.014971 4.475206 5.259191 6.462587 7.044188 8.206161 6.785193 9.019484 7.753136 8.818160 2.433179 1.773402 0.000000 6.855305 9.042358 2.777872 2.192052 2.901194 1.109623 2.823532 2.944205 3.421675 4.231752 2.161618 2.161893 5.172925 6.598014 8.199709 8.693769 10.077778 8.031728 10.786334 8.909493 10.260548 3.073961 3.208931 3.922792 0.000000 5.135716 6.831311 2.117984 3.429642 3.927774 4.098981 1.105156 3.508479 2.199329 2.633547 4.454812 5.554274 2.750374 4.121891 6.426166 7.488764 8.812507 7.430885 9.910146 8.707782 9.865439 4.206522 4.985968 4.129335 3.791152 0.000000 6.153509 8.128288 2.117923 2.777930 3.358389 2.826614 1.108173 2.832681 2.180110 3.405860 3.379371 4.221033 3.957737 5.450445 7.519245 8.353907 9.737310 8.011837 10.681247 9.139893 10.415479 3.783264 4.206028 4.019212 2.198399 1.770577 0.000000 7.537565 9.417451 3.397731 2.868344 2.190887 2.953657 2.845045 1.109562 2.184357 4.560639 4.371298 3.447809 5.743272 7.032041 8.787163 9.472258 10.776772 9.063139 11.610764 10.045022 11.279376 3.889630 2.528812 3.096266 2.366565 3.856616 2.684623 0.000000 7.543417 9.115000 3.981624 3.534121 2.191463 4.235433 3.510582 1.107017 2.195316 4.661140 5.680867 4.599977 5.962000 6.988951 8.635443 9.387220 10.578021 9.168113 11.464307 10.182027 11.285135 4.344895 2.531625 2.498835 3.950447 4.360707 3.851062 1.776451 0.000000 5.797965 7.178702 2.871797 3.426635 2.839925 4.560575 2.193928 2.182653 1.108986 3.043619 5.560532 5.574989 3.977465 4.913567 6.883049 7.909074 9.102195 7.957192 10.184924 9.179327 10.221191 4.176541 3.840773 2.647758 4.360277 2.511961 3.096429 3.094322 2.491017 0.000000 7.109225 8.651764 3.489206 3.977814 3.510757 4.556285 2.190884 2.200985 1.107884 4.225880 5.580094 5.582472 4.961242 6.155923 8.311562 9.333316 10.600082 9.261714 11.665529 10.467971 11.607464 4.988546 4.365781 3.830571 3.938008 2.545341 2.478492 2.495537 2.570476 1.780995 0.000000 2.604840 4.640281 2.101350 2.569175 3.370356 3.884418 3.415381 4.381300 4.099315 1.105500 4.041343 4.887041 2.159929 2.744576 3.800299 4.410211 5.737131 4.154214 6.640002 5.335769 6.471823 2.138894 4.141093 3.007434 4.550861 3.691800 4.207486 5.068270 5.139308 3.886156 5.142628 0.000000 3.444220 4.941268 2.184389 3.015369 3.178405 4.475926 2.753305 3.656718 2.975321 1.119924 5.007660 5.578020 2.178375 2.799776 4.514973 5.503516 6.711735 5.606220 7.798220 6.872729 7.869616 3.158419 4.178046 2.607693 4.787807 2.848008 3.816405 4.551356 4.235356 2.405692 3.927109 1.783419 0.000000 5.289283 7.590147 2.530377 2.732641 4.228697 2.190215 3.274230 4.739665 4.613949 3.565131 1.103218 3.500769 3.909149 5.251285 6.639444 7.031275 8.442113 6.287142 9.115682 7.170774 8.555082 2.985591 4.766876 4.857151 2.546544 3.734206 2.946815 4.594547 5.836611 5.250268 5.289201 3.698648 4.568434 0.000000 6.908591 9.235102 3.937129 3.523319 4.810401 2.201057 4.505475 5.298781 5.585983 5.135850 1.106210 2.822162 5.680710 7.002102 8.209165 8.410156 9.786512 7.474090 10.289393 8.126509 9.540442 3.767657 4.988412 5.667310 2.472979 5.168242 3.886478 4.831496 6.329873 6.395009 6.162227 5.141834 6.051952 1.800737 0.000000 5.592396 7.905865 3.413845 2.866298 4.298787 2.196820 4.511638 5.249167 5.564977 4.231650 1.108276 2.761116 4.886352 5.977879 6.796972 6.834155 8.175097 5.823716 8.608548 6.423204 7.831399 2.581335 4.475544 4.901269 3.090160 5.170247 4.316631 5.124658 6.246831 6.119886 6.394595 3.898718 5.193072 1.787760 1.788438 0.000000 6.972537 9.117329 4.182992 2.784418 3.311424 2.199984 5.088643 4.429187 5.440089 5.068125 2.871930 1.107975 6.293476 7.327831 8.070303 8.067534 9.299856 7.112840 9.660664 7.583967 8.880037 2.559546 2.807068 4.032930 3.091432 6.079614 4.966152 4.251009 5.114079 5.989779 6.286133 4.676704 5.617544 3.842973 3.306202 2.650162 0.000000 8.062454 10.312412 4.705105 3.532841 4.128578 2.191918 5.234633 4.727627 5.683009 5.922902 2.702196 1.105887 6.981408 8.231326 9.282594 9.385728 10.688935 8.418174 11.095406 8.934107 10.291076 3.758295 3.736049 5.104711 2.552111 6.219115 4.734981 4.137687 5.480864 6.490970 6.291418 5.789553 6.546599 3.751491 2.533803 2.962162 1.785695 0.000000 7.876873 9.975280 4.293097 2.921607 2.828288 2.221932 4.693546 3.409055 4.674652 5.423242 3.514093 1.104728 6.733310 7.922582 9.056813 9.287366 10.554391 8.495615 11.061325 9.123023 10.406245 3.306830 2.182655 3.808696 2.486093 5.784436 4.428048 2.942272 3.952889 5.386140 5.316242 5.353960 5.763665 4.374414 3.787061 3.825506 1.789775 1.782394 0.000000 3.380011 4.848960 2.835395 4.300699 5.029951 5.251571 2.928153 5.125641 3.926812 2.195351 5.203217 6.700843 1.108059 2.140003 4.562407 5.775379 7.029847 5.972516 8.225232 7.344357 8.363187 4.591652 6.093904 4.855790 5.332615 2.168137 3.706112 5.696528 5.914085 3.705193 4.475191 3.087603 2.520857 4.309551 6.067637 5.562263 6.923787 7.422539 7.121269 0.000000 2.624614 4.657343 2.695804 3.931039 5.096673 4.665743 3.473135 5.596460 4.768580 2.172280 4.185934 6.055071 1.105287 2.169882 3.967441 4.844398 6.209836 4.713656 7.231818 5.999002 7.143690 3.911907 6.011944 5.048059 5.018269 3.120980 4.004952 6.033140 6.532002 4.758662 5.501763 2.527173 3.089707 3.269892 5.059293 4.303244 6.117571 6.674284 6.713123 1.780906 0.000000 2.116815 2.727460 4.707398 5.949469 6.740623 7.007289 5.256190 7.189236 6.151898 3.530914 6.697962 8.323948 2.200266 1.104962 2.720884 4.087037 5.121799 4.717288 6.418254 6.100851 6.834388 5.809602 7.706675 6.308923 7.358488 4.618416 6.051339 7.876936 7.900597 5.701048 6.803978 3.790400 3.789159 5.830382 7.613950 6.695296 8.266803 9.065495 8.862932 2.459489 2.567701 0.000000 2.121479 2.646809 4.213536 5.269824 5.705670 6.602332 4.791927 6.205459 5.293599 2.793196 6.668603 7.781042 2.205264 1.106384 2.691719 4.090035 5.095028 4.770452 6.410434 6.156581 6.862078 5.115213 6.645368 5.054164 6.991358 4.360882 5.785660 7.065341 6.745496 4.614175 6.044917 3.018476 2.575521 5.986324 7.699615 6.658688 7.673091 8.673948 8.144155 2.579815 3.109011 1.791422 0.000000 4.037608 2.547064 8.190463 8.727999 9.341090 9.893601 9.288526 10.387640 9.904347 6.837807 9.564169 10.669366 6.391014 5.044377 2.666174 2.167762 1.095063 3.439725 2.189917 3.924097 3.449092 7.979154 9.916255 8.607950 10.676375 9.065714 10.147582 11.217673 10.904378 9.281573 10.825447 6.217532 6.939781 9.102671 10.543982 8.984073 10.084115 11.466824 11.233888 7.181259 6.596841 5.098010 5.035746 0.000000 2.413384 4.020271 5.057107 5.305404 6.369876 6.082803 6.445632 7.585783 7.387252 4.228152 5.492568 6.788420 4.154907 3.819625 2.765037 2.174136 3.442964 1.093526 3.926437 2.184814 3.446602 4.435511 6.834629 6.054899 6.984535 6.541275 7.009863 8.127514 8.366125 7.203192 8.397855 3.338382 4.927727 5.195412 6.394368 4.768565 6.202192 7.421035 7.559926 5.241923 3.848501 4.368938 4.453517 4.332097 0.000000 5.825436 4.961724 9.694357 9.944145 10.625256 10.935335 10.975278 11.877222 11.638997 8.504321 10.486317 11.452025 8.252765 7.115441 4.669368 3.443059 2.174730 3.928350 1.095342 3.444778 2.181003 9.015237 10.996817 9.965763 11.861418 10.915697 11.734400 12.628797 12.412260 11.121145 12.643413 7.666447 8.745830 10.210039 11.380087 9.692539 10.684074 12.149233 12.085316 9.183662 8.260880 7.268856 7.245904 2.527204 5.021776 0.000000 4.831643 5.853088 7.226039 7.113151 8.121878 7.641233 8.685231 9.508891 9.573660 6.576025 6.953024 7.942441 6.657965 6.295428 4.720225 3.441918 3.924741 2.174889 3.444501 1.095448 2.180124 6.087393 8.310033 7.853141 8.668725 8.914365 9.139301 9.968719 10.240520 9.443015 10.624121 5.575506 7.240705 6.933319 7.672471 5.974048 7.116870 8.416634 8.757165 7.747673 6.270434 6.767203 6.845375 5.019529 2.518537 4.349420 0.000000 6.113700 6.201231 9.294734 9.270758 10.104421 9.983318 10.716919 11.495456 11.491703 8.392717 9.393409 10.276717 8.349772 7.590682 5.416305 3.924152 3.439597 3.441768 2.180818 2.180492 1.095905 8.236708 10.302671 9.642089 11.003800 10.844659 11.303661 12.085441 12.118741 11.181244 12.549434 7.408022 8.859733 9.310537 10.157485 8.443519 9.406993 10.821589 11.005912 9.403060 8.124552 7.914081 7.946943 4.357493 4.353005 2.511817 2.510455 0.000000 C18H27NO2 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 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,19,20,8,9,13,17,18,5,7,10,14,6,16,4,15,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,18.3,20.1/rA:48OO1NCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s3;s6;s6;s10;s1s13;s1s2;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4930525 0.1232595 0.1072507 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= 16290 NPrTT= 81525 LenC2= 13675 LenP2D= 42241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.05D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.651040095067 -905.803700180012 -0.152660084946 -905.909266915146 -0.105566735134 -904.974683130176 0.934583784970 -906.008768182029 -1.034085051853 -906.088577031285 -0.079808849257 -906.099089376357 -0.010512345071 -906.099801166821 -0.000711790465 -906.099951420621 -0.000150253800 -906.099971856827 -0.000020436206 -906.100439254499 -0.000467397672 -906.100439880416 -0.000000625917 -906.100438123947 0.000001756469 -906.100440751967 -0.000002628020 -906.100440858085 -0.000000106118 -906.100440859436 -0.000000001351 -906.100440859921 -0.000000000485 -906.100440859944 -0.000000000023 -906.100440859962 -0.000000000018 -906.100440860 19 9.013511589154e+02 -5.403073252574e+03 1.948349120132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353716. IVT= 231346 IEndB= 231346 NGot= 939524096 MDV= 327475061 LenX= 327475061 LenY= 327404924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136357. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.49D+02 1.09D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.27D+02 2.36D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.51D-01 8.06D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.14D-04 9.12D-04. 72 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.88D-08 1.86D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.60D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.23D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.793 12.060 224.140 -13.905 2.103 147.376 378.502 9.106 410.189 -46.829 12.422 243.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4583.600S 2017-05-10T18:18:02.000+02:00 -18.80202 -18.75498 -13.97735 -10.02512 -9.95360 -9.92800 -9.91974 -9.91738 -9.91712 -9.91638 -9.91614 -9.91573 -9.91468 -9.91164 -9.89743 -9.89340 -9.88914 -9.88787 -9.88421 -9.87769 -9.86644 -1.00262 -0.92456 -0.83233 -0.78775 -0.72955 -0.71225 -0.70489 -0.69082 -0.68411 -0.66037 -0.62708 -0.60272 -0.58556 -0.55957 -0.55754 -0.55074 -0.53273 -0.51377 -0.50218 -0.48232 -0.46765 -0.44392 -0.43896 -0.42638 -0.41272 -0.41155 -0.40304 -0.39778 -0.39210 -0.38946 -0.38281 -0.38086 -0.37334 -0.36610 -0.35905 -0.35678 -0.34341 -0.33394 -0.33024 -0.32826 -0.32483 -0.32036 -0.31832 -0.31125 -0.30646 -0.29892 -0.29535 -0.28880 -0.28805 -0.28039 -0.27130 -0.26646 -0.25567 -0.25235 -0.23633 -0.23568 -0.22511 -0.14964 -0.08488 -0.04607 0.00382 0.05356 0.07537 0.07830 0.08717 0.09112 0.09868 0.09950 0.10256 0.10335 0.11118 0.11789 0.12233 0.12494 0.13061 0.13486 0.13850 0.14262 0.14958 0.15192 0.15390 0.15541 0.16351 0.16666 0.17004 0.17310 0.17599 0.17977 0.18610 0.18940 0.19467 0.19906 0.20152 0.20346 0.20623 0.20940 0.21038 0.21712 0.22255 0.22883 0.23079 0.23565 0.24075 0.25357 0.25997 0.26335 0.26565 0.26893 0.27513 0.27788 0.28400 0.28872 0.29312 0.30223 0.30767 0.31630 0.31789 0.32672 0.32960 0.33719 0.33901 0.34324 0.35130 0.35390 0.35769 0.36206 0.36245 0.37300 0.38143 0.38396 0.38745 0.39588 0.39753 0.40053 0.40424 0.41086 0.41917 0.42273 0.42724 0.43342 0.44440 0.45322 0.46078 0.46540 0.46912 0.48418 0.48965 0.49260 0.50209 0.50560 0.52250 0.52611 0.53361 0.55323 0.57032 0.58333 0.59161 0.60629 0.62015 0.63020 0.65708 0.66121 0.66930 0.69878 0.70584 0.71847 0.73790 0.76976 0.77445 0.82288 0.84504 0.85335 0.85945 0.86903 0.87630 0.89667 0.90151 0.91402 0.92414 0.94271 0.95487 0.96231 0.96693 0.97682 0.98850 0.99989 1.02729 1.03219 1.04883 1.05412 1.06590 1.07388 1.08463 1.08818 1.10593 1.11324 1.12299 1.12824 1.14235 1.14523 1.15021 1.17171 1.17560 1.17718 1.19176 1.20794 1.21363 1.22502 1.26694 1.27042 1.28717 1.31343 1.33747 1.34879 1.37381 1.41665 1.45497 1.48311 1.49752 1.58825 1.67272 1.78180 22.27440 22.46538 22.47792 22.51200 22.54397 22.54594 22.57924 22.59576 22.62588 22.64414 22.65597 22.66052 22.67097 22.68005 22.68114 22.69082 22.69537 22.76581 31.57206 41.51906 41.56297 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 O O N 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 H -0.291460 -0.259767 -0.106309 -0.029682 -0.445360 -0.068745 -0.427938 -0.406949 -0.390904 -0.342951 -0.722461 -0.737502 -0.411691 -0.271422 0.211714 0.210949 -0.343019 -0.340451 -0.220390 -0.218362 -0.222910 0.191980 0.212008 0.203384 0.202524 0.196437 0.214050 0.198351 0.209709 0.198745 0.198023 0.230263 0.170884 0.252194 0.203431 0.194259 0.207335 0.214919 0.218797 0.194454 0.229380 0.237087 0.221956 0.270059 0.269138 0.233162 0.230993 0.232087 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 O O N C C C C C C C C C C C C C C C C C C -0.291460 -0.259767 -0.106309 0.162297 -0.029968 0.133779 -0.017451 0.001111 0.005864 0.058196 -0.072577 -0.096451 0.012143 0.187620 0.211714 0.210949 -0.072960 -0.071312 0.012772 0.012631 0.009177 0.00000 -5.64868804e-01 5.72712436e-01 -1.29498151e-01 2.41793412e+02 1.20598616e+01 2.24140055e+02 -1.39050793e+01 2.10302475e+00 1.47375578e+02 -9.3168 -0.0004 0.0003 0.0007 4.1486 5.8634 14.2635 20.3698 35.9928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0955 19.9887 31.0227 51.6199 52.8106 61.9878 101.5313 106.8654 116.7974 147.8826 171.8328 195.9309 208.7951 220.9714 233.3790 240.9534 244.4122 277.5853 315.5180 340.9070 347.1570 378.8861 403.8558 404.1523 411.6939 437.3227 442.0600 460.8780 484.2347 516.7247 534.6260 614.2407 626.5424 662.5932 680.1624 702.3893 750.5642 759.8327 794.9070 796.5870 814.8223 820.0372 841.8843 866.1533 866.6656 880.1776 882.2793 902.2378 919.7283 930.7795 955.1750 958.4585 990.0222 990.4477 997.0003 1008.6625 1016.4527 1021.3040 1023.9433 1045.2989 1058.9860 1069.4175 1077.1820 1087.3563 1089.7094 1093.9148 1111.2902 1139.8984 1164.3753 1173.7026 1174.3395 1180.3804 1182.0753 1192.0590 1205.1359 1241.5339 1247.2018 1252.5396 1268.5234 1281.0340 1305.5690 1310.7080 1314.5736 1317.6511 1321.0337 1330.9593 1334.8159 1343.4266 1346.3063 1357.1531 1360.5412 1369.1881 1384.8342 1389.6188 1392.9982 1437.6473 1452.4486 1459.8640 1463.1156 1468.8825 1471.4410 1472.0735 1473.7652 1478.5730 1480.7764 1486.5402 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