Gaussian 09 GINC-KIMIK2125 CBGUSER 000036912 EM64L-G09RevD.01 4-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 212.16259999999988 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10284.inp" -scrdir="/scratch/" chk=000036912.chk nprocshared=8 mem=31GB #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 000036912 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 8 40 5 12 13 10 11 17 5 8 10 18 7 19 8 9 11 20 9 14 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 16 36 37 38 39 41 42 43 1.4219 0.9723 1.4553 1.4626 1.4627 1.4655 1.4655 1.4605 1.5545 1.5333 1.5447 1.0977 1.5558 1.1026 1.5285 1.5424 1.5409 1.0983 1.5468 1.5367 1.1018 1.0972 1.0999 1.0968 1.0989 1.0961 1.0971 1.0987 1.5216 1.0979 1.0941 1.5215 1.0897 1.0979 1.0936 1.0948 1.0954 1.5256 1.0947 1.0965 1.0964 1.0947 1.0957 1.0958 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 10 10 11 5 5 5 8 8 10 2 2 2 4 4 7 8 8 8 9 9 11 5 5 5 9 9 14 1 1 1 4 4 6 6 6 6 7 7 23 3 3 3 4 4 25 3 3 3 6 6 27 2 2 2 15 15 29 2 2 2 16 16 31 7 7 7 33 33 34 12 12 12 16 16 36 13 13 13 15 15 38 3 3 3 41 41 42 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 12 13 13 11 17 17 8 10 18 10 18 18 4 7 19 7 19 19 9 11 20 11 20 20 9 14 21 14 21 21 4 6 22 6 22 22 7 23 24 23 24 24 4 25 26 25 26 26 6 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 41 42 43 42 43 43 107.4899 112.452 112.4369 105.0477 113.139 111.2815 111.229 109.9164 115.8727 108.7917 107.9832 105.8086 107.9897 111.5163 113.684 106.4334 116.1281 104.0614 103.7014 110.8757 108.8547 108.7582 113.6654 106.6883 107.8379 113.3957 116.1576 106.0067 111.9522 104.474 103.4014 110.7954 111.3702 106.9563 107.4225 109.9844 110.3352 117.019 106.6129 109.8283 106.6277 111.3192 104.5176 113.1445 109.7927 109.3746 108.3704 109.4975 106.4379 113.2506 109.4896 109.9273 108.6994 108.4156 106.8486 102.9663 112.1421 113.546 109.4123 109.6332 108.9482 102.9185 115.1518 111.7754 109.1852 109.255 108.3327 112.9831 111.1915 111.8977 108.0321 106.757 105.5818 105.1687 111.5134 110.8767 111.7094 109.7273 107.8618 105.1534 110.8646 111.557 109.6802 111.7025 107.8962 110.5969 112.1234 110.5929 108.3595 106.6101 108.3636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 40 40 40 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 11 11 11 17 17 17 10 10 10 17 17 17 10 10 10 11 11 11 8 8 8 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 2 2 2 4 4 4 19 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 9 9 9 21 21 21 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 12 12 12 36 36 36 37 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 6 22 4 7 19 4 7 19 15 29 30 15 29 30 16 31 32 16 31 32 4 25 26 4 25 26 6 27 28 6 27 28 41 42 43 41 42 43 2 7 19 2 7 19 2 7 19 1 6 22 1 6 22 1 6 22 3 25 26 3 25 26 3 25 26 9 14 21 9 14 21 9 14 21 1 4 22 1 4 22 1 4 22 7 23 24 7 23 24 7 23 24 3 27 28 3 27 28 3 27 28 6 23 24 6 23 24 6 23 24 33 34 35 33 34 35 33 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 13 38 39 -177.5835 -58.0764 62.5497 52.9002 -173.4831 -59.9651 171.2307 -55.1526 58.3655 164.7288 47.2186 -76.8182 42.1318 -75.3783 160.5848 -164.8738 76.4297 -47.7471 -42.2671 -160.9636 74.8596 51.0316 -70.173 173.3813 177.1209 55.9163 -60.5294 -50.0872 -171.5677 71.345 -176.2045 62.315 -54.7723 57.614 -63.451 175.4815 -175.2484 63.6866 -57.3809 -177.0377 50.5623 -62.6928 60.2324 -72.1676 174.5773 -61.6112 165.9888 52.7337 57.0187 -64.8319 175.057 -175.7108 62.4386 -57.6725 -60.2828 177.8666 57.7555 66.2657 -171.7301 -56.0155 -57.4772 64.527 -179.7584 -171.4649 -49.4607 66.2539 -164.4475 -32.6661 81.509 -33.0533 98.728 -147.0968 80.4077 -147.8109 -33.6358 -57.7291 63.7622 -176.3497 176.5251 -61.9836 57.9044 59.278 -179.2307 -59.3426 -48.2314 70.935 -176.38 74.7774 -166.0561 -53.3711 -166.5019 -47.3355 65.3495 56.0316 177.955 -66.2465 -68.0781 53.8453 169.6438 173.8623 -64.2143 51.5842 31.8363 -87.3222 159.2631 -101.9732 138.8682 25.4535 146.7961 27.6376 -85.7772 -18.3305 103.3419 -138.8614 114.118 -124.2096 -6.4129 -133.9779 -12.3055 105.4912 -24.8742 -146.1272 93.6612 94.5464 -26.7065 -146.9182 -146.0309 92.7162 -27.4955 25.2283 -93.236 146.4876 148.0145 29.5502 -90.7262 -93.6713 147.8643 27.588 -0.2196 119.0385 -121.3836 120.9051 -119.8368 -0.259 -119.5246 -0.2665 119.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 11297 LenP2D= 37254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.15D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00376 0.00473 0.00609 0.00814 0.00891 0.00966 0.01032 0.01063 0.01371 0.01385 0.01585 0.02330 0.02587 0.02662 0.02834 0.03363 0.03577 0.03743 0.03947 0.04381 0.04514 0.04535 0.04584 0.04652 0.04781 0.05025 0.05082 0.05171 0.05188 0.05212 0.05412 0.05511 0.05621 0.05636 0.05765 0.06031 0.06087 0.06214 0.06260 0.06402 0.06579 0.06639 0.06918 0.07078 0.07099 0.07193 0.07466 0.07494 0.08326 0.08378 0.08806 0.09040 0.09270 0.09349 0.09510 0.09640 0.09748 0.10274 0.11142 0.11510 0.12229 0.14819 0.15307 0.15714 0.15771 0.15989 0.16041 0.16192 0.16275 0.17058 0.17249 0.18070 0.18220 0.19001 0.20641 0.21636 0.23674 0.25605 0.26450 0.27001 0.27205 0.27639 0.28261 0.28265 0.28565 0.29520 0.30838 0.31156 0.31584 0.31820 0.32929 0.33484 0.33551 0.33752 0.33808 0.33870 0.33902 0.33919 0.33982 0.34002 0.34013 0.34036 0.34079 0.34094 0.34116 0.34132 0.34167 0.34185 0.34274 0.34289 0.34354 0.34397 0.34663 0.34753 0.35001 0.35147 0.35523 0.36147 0.36882 0.38782 0.41593 0.52692 RFO step: Lambda=-1.67286030D-07. 1 2 3 0.00127752 0.00000121 0.00000000 0.00000097 0.00000025 0.00000025 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 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.78837 1.87195 2.81926 2.81839 2.81808 2.79368 2.78413 2.77458 2.94473 2.90821 2.92972 2.09081 2.96834 2.12052 2.91558 2.93704 2.92981 2.10183 2.96045 2.92631 2.09999 2.10572 2.09464 2.09421 2.12423 2.09136 2.09439 2.12685 2.93169 2.11937 2.08623 2.92462 2.08383 2.12033 2.08479 2.09362 2.08338 2.95704 2.08684 2.08548 2.08559 2.08679 2.08887 2.11803 2.08955 1.89317 2.01533 1.97386 1.80730 2.02681 1.97048 1.97867 1.91700 2.04921 1.87553 1.88045 1.87103 1.86273 1.95150 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2.01961 1.84146 1.96226 1.84016 1.85493 1.88914 1.97895 1.90460 1.88364 1.90187 1.90431 2.04671 1.85575 1.90581 1.88887 1.89699 1.86105 1.98583 1.93742 1.88168 1.87675 1.90495 1.87410 1.96668 1.88797 1.94864 1.91710 1.87940 1.86122 1.81731 1.94432 1.94275 1.92213 1.95832 1.87984 1.81737 1.94205 1.93364 1.96861 1.92486 1.87802 1.94063 1.91282 1.91950 1.89452 1.88470 1.91117 1.82750 1.93963 1.92957 1.96281 1.92618 1.87882 1.82172 1.92670 1.94420 1.92675 1.96480 1.88015 1.91681 1.97676 1.91921 1.88153 1.88533 1.88156 3.12957 -1.06434 1.06207 0.85674 3.12906 -1.12975 2.93407 -1.07679 0.94759 2.89939 0.82818 -1.27031 0.73222 -1.33899 2.84570 -2.94243 1.21528 -0.87327 -0.74855 -2.87404 1.32060 0.77495 -1.34477 2.89028 3.10182 0.98210 -1.06604 -0.81957 -2.94237 1.29815 3.14043 1.01763 -1.02504 0.93622 -1.16829 3.00863 -2.99677 1.18190 -0.92436 -3.05811 0.98193 -1.01870 1.06940 -1.17375 3.10881 -1.02831 3.01173 1.01111 1.01731 -1.13088 3.08655 -3.01457 1.12043 -0.94533 -1.01526 3.11974 1.05398 1.26485 -2.86520 -0.83744 -0.90926 1.24387 -3.01156 -2.91402 -0.76088 1.26687 -2.97084 -0.71411 1.33078 -0.72607 1.53066 -2.70763 1.25543 -2.77102 -0.72613 -1.02219 1.07022 3.13442 3.02856 -1.16221 0.90199 1.03720 3.12961 -1.08938 -0.87799 1.23684 -3.04458 1.24968 -2.91868 -0.91691 -2.95673 -0.84190 1.15987 0.99521 3.10140 -1.16144 -1.16701 0.93919 2.95954 3.02552 -1.15147 0.86888 0.68355 -1.41391 2.85458 -1.60353 2.58219 0.56749 2.66594 0.56848 -1.44621 0.85959 2.95417 -1.22711 3.10067 -1.08793 1.01397 -1.17776 0.91683 3.01873 -0.42735 -2.55079 1.64711 1.65897 -0.46447 -2.54976 -2.53042 1.62934 -0.45595 0.46431 -1.60610 2.58906 2.57210 0.50169 -1.58634 -1.61085 2.60193 0.51390 -0.02209 2.04828 -2.13319 2.08605 -2.12676 -0.02505 -2.09885 -0.02847 2.07324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.006093 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.489681e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 8 40 5 12 13 10 11 17 5 8 10 18 7 19 8 9 11 20 9 14 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 16 36 37 38 39 41 42 43 1.4755 0.9906 1.4919 1.4914 1.4913 1.4784 1.4733 1.4682 1.5583 1.539 1.5503 1.1064 1.5708 1.1221 1.5429 1.5542 1.5504 1.1122 1.5666 1.5485 1.1113 1.1143 1.1084 1.1082 1.1241 1.1067 1.1083 1.1255 1.5514 1.1215 1.104 1.5476 1.1027 1.122 1.1032 1.1079 1.1025 1.5648 1.1043 1.1036 1.1036 1.1043 1.1054 1.1208 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 8 5 5 12 10 10 11 5 5 5 8 8 10 2 2 2 4 4 7 8 8 8 9 9 11 5 5 5 9 9 14 1 1 1 4 4 6 6 6 6 7 7 23 3 3 3 4 4 25 3 3 3 6 6 27 2 2 2 15 15 29 2 2 2 16 16 31 7 7 7 33 33 34 12 12 12 16 16 36 13 13 13 15 15 38 3 3 3 41 41 42 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 12 13 13 11 17 17 8 10 18 10 18 18 4 7 19 7 19 19 9 11 20 11 20 20 9 14 21 14 21 21 4 6 22 6 22 22 7 23 24 23 24 24 4 25 26 25 26 26 6 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 41 42 43 42 43 43 108.4706 115.4698 113.0939 103.5508 116.1275 112.9 113.3697 109.836 117.4114 107.4599 107.7417 107.2023 106.7268 111.8127 111.6272 108.6342 114.8317 103.6757 105.5709 110.3386 106.4997 109.3004 116.9637 107.4829 106.0195 110.6049 115.6914 105.5203 112.4507 105.4138 106.2809 108.2416 113.3819 109.1335 107.9241 108.963 109.1092 117.2838 106.335 109.1914 108.198 108.6964 106.6264 113.7742 111.0207 107.8308 107.5178 109.1433 107.3634 112.6689 108.184 111.657 109.8556 107.6737 106.6291 104.1277 111.3955 111.3078 110.1228 112.2129 107.7103 104.1103 111.2767 110.7883 112.7994 110.291 107.6047 111.1981 109.6092 109.9723 108.5397 107.9933 109.4883 104.7106 111.1294 110.5653 112.4547 110.3644 107.6448 104.3719 110.3746 111.4086 110.3916 112.5819 107.7276 109.8323 113.2703 109.9702 107.7905 108.0163 107.7972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 40 40 40 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 11 11 11 17 17 17 10 10 10 17 17 17 10 10 10 11 11 11 8 8 8 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 2 2 2 4 4 4 19 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 9 9 9 21 21 21 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 12 12 12 36 36 36 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 8 8 8 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 6 22 4 7 19 4 7 19 15 29 30 15 29 30 16 31 32 16 31 32 4 25 26 4 25 26 6 27 28 6 27 28 41 42 43 41 42 43 2 7 19 2 7 19 2 7 19 1 6 22 1 6 22 1 6 22 3 25 26 3 25 26 3 25 26 9 14 21 9 14 21 9 14 21 1 4 22 1 4 22 1 4 22 7 23 24 7 23 24 7 23 24 3 27 28 3 27 28 3 27 28 6 23 24 6 23 24 6 23 24 33 34 35 33 34 35 33 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 13 38 179.108 -61.187 60.6507 49.0532 179.2397 -64.7568 168.0821 -61.7314 54.2721 166.1019 47.4402 -72.7926 41.928 -76.7337 163.0335 -168.6469 69.572 -50.0981 -42.9387 -164.7199 75.61 44.4786 -76.964 165.6846 177.8559 56.4133 -60.9381 -47.026 -168.6693 74.2962 179.8099 58.1665 -58.8679 53.5766 -66.9985 172.3194 -171.7311 67.6939 -52.9882 -175.2251 56.2663 -58.3791 61.2709 -67.2377 178.1169 -58.9267 172.5647 57.9193 58.2573 -64.8206 176.8231 -172.7466 64.1754 -54.1809 -58.2032 178.7189 60.3625 72.431 -164.1969 -48.0401 -52.1282 71.2439 -172.5992 -166.987 -43.6149 72.542 -170.1689 -40.8513 76.3085 -41.5676 87.75 -155.0901 71.972 -158.7105 -41.5506 -58.5674 61.3187 179.5813 173.5431 -66.5708 51.6919 59.4207 179.3068 -62.4306 -50.2608 70.8934 -174.4157 71.6373 -167.2086 -52.5176 -169.3599 -48.2057 66.4852 57.045 177.7356 -66.5172 -66.8308 53.8598 169.6069 173.3844 -65.925 49.8222 39.1062 -81.0714 163.5103 -91.9263 147.8961 32.4778 152.6963 32.5187 -82.8996 49.269 169.2827 -70.3003 177.683 -62.3032 58.1138 -67.4647 52.549 172.9661 -24.3961 -146.0524 94.4706 95.1326 -26.5237 -146.0008 -144.8957 93.4481 -26.029 26.7041 -91.9069 148.4565 147.4704 28.8594 -90.7772 -92.1846 149.2044 29.5677 -1.381 117.2185 -122.3558 119.401 -121.9995 -1.5738 -120.3833 -1.7839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226788 0.000000 4.273220 3.788168 0.000000 2.433295 2.488809 2.512595 0.000000 2.894973 1.455341 3.176415 1.554546 0.000000 2.437691 4.301189 2.510963 2.467976 2.967006 0.000000 3.393892 2.521424 3.181849 2.639566 1.555803 2.634267 0.000000 1.421925 3.824263 2.925526 1.533285 2.528139 1.528549 3.016560 0.000000 2.921194 3.876222 3.144501 2.964904 2.593136 1.542406 1.546820 2.528978 0.000000 3.761092 3.086563 1.465503 1.544651 2.626447 2.897058 3.344182 2.489845 3.614527 0.000000 3.769567 4.652417 1.465531 2.905281 3.630261 1.540874 3.327097 2.496612 2.580941 2.446108 0.000000 4.549042 1.462564 4.610210 2.870131 2.425472 5.154284 3.827200 4.276297 5.014155 3.506485 5.515024 0.000000 5.078345 1.462652 4.990229 3.802579 2.425332 5.259836 2.935700 4.945345 4.447931 4.494543 5.757687 2.321471 0.000000 4.844619 2.919600 3.178635 3.598431 2.624899 3.563124 1.536742 4.204723 2.555676 3.711273 3.660261 4.367794 3.142340 0.000000 6.006798 2.335200 5.732142 4.328877 3.663955 6.516905 4.819219 5.761047 6.192127 4.750585 6.782029 1.521634 2.419921 5.029970 0.000000 6.279919 2.334420 5.935634 4.777283 3.663594 6.571366 4.388279 6.102533 5.900416 5.267506 6.911800 2.420241 1.521542 4.386076 1.525573 0.000000 5.643543 4.873730 1.460525 3.808507 4.526290 3.804981 4.521381 4.246896 4.489330 2.415482 2.414749 5.584318 6.064295 4.171074 6.535880 6.808700 0.000000 2.636824 2.745548 3.426152 1.097685 2.172760 3.400749 3.545816 2.114921 3.951074 2.153643 3.866233 2.531754 4.052347 4.541450 4.039612 4.785042 4.560807 0.000000 2.489000 2.059524 4.146000 2.113104 1.102593 3.371538 2.109234 2.702821 2.926892 3.502519 4.365886 2.631349 2.618078 3.431217 3.860169 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2.958367 1.783162 0.000000 0.990592 5.184183 4.831950 3.305041 3.792604 2.715471 4.165374 2.021053 3.324481 4.501661 4.062430 5.595471 5.984425 5.550799 7.071425 7.284827 6.177492 3.537438 3.303475 2.554916 4.540560 2.379875 2.873179 4.228638 4.693684 5.414691 4.823871 4.148627 5.145270 5.666010 6.314030 5.623215 6.258543 6.089887 5.619719 7.509582 7.752025 8.018689 7.840778 0.000000 6.282736 4.850074 2.116332 4.138298 4.765364 4.628853 4.798952 4.875252 5.136799 2.665247 3.404002 5.419604 6.081077 4.059910 6.229346 6.607375 1.105380 4.764661 5.835849 5.499633 5.837393 4.922142 6.199714 5.273820 2.981892 2.430252 3.646947 3.788011 6.264279 4.823385 6.078920 6.924523 4.258328 4.769860 3.026756 7.205101 5.855353 6.415676 7.708133 6.872129 0.000000 5.959068 5.781160 2.170772 4.248945 5.305766 4.262972 5.401983 4.488561 5.254353 2.828543 2.838913 6.238463 7.144956 5.050264 7.324650 7.843940 1.120814 4.825271 6.221771 4.874371 6.509584 4.170739 6.231458 5.425859 2.621994 3.203707 3.188519 2.666596 6.863739 5.532413 7.233064 7.809689 5.526396 5.714519 4.004391 8.204305 7.079945 7.837638 8.918849 6.349101 1.798657 0.000000 6.302850 5.743563 2.118340 4.651566 5.255323 4.126347 4.846375 4.872625 4.699000 3.406146 2.668946 6.577651 6.885866 4.127034 7.537813 7.703088 1.105741 5.506101 6.247282 4.745029 5.879067 4.906787 5.772626 4.532937 3.759790 3.656830 2.416081 3.021579 7.295141 6.117094 6.697474 7.617032 4.703551 4.515395 3.038366 8.540855 7.326026 7.547461 8.769999 6.677429 1.789019 1.799024 0.000000 0.7163452 0.3400071 0.3149774 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 11245 LenP2D= 37017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.28D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -732.373162677922 -732.459900944872 -0.086738266950 -732.745206673971 -0.285305729099 -732.751195399912 -0.005988725941 -732.756323336726 -0.005127936814 -732.756400176641 -0.000076839915 -732.756416876929 -0.000016700288 -732.756095887922 0.000320989006 -732.756097556431 -0.000001668509 -732.756097514128 0.000000042303 -732.756097760662 -0.000000246534 -732.756097765931 -0.000000005269 -732.756097766801 -0.000000000870 -732.756097766858 -0.000000000056 -732.756097766846 0.000000000012 -732.756097767 15 7.300530707316e+02 -4.538903991547e+03 1.659660338100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31779884e-01 -7.61710288e-02 -2.52091565e-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 8 7 7 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 -0.024294882 -0.022055320 -0.002124308 0.013456302 0.010308728 0.006222441 -0.005464926 -0.000377078 0.008383997 0.004595543 -0.000501466 0.003172672 0.014493161 -0.007135699 -0.003911830 -0.000259389 0.009218727 0.007016770 0.000475630 0.004716084 0.011114455 0.003956940 0.020072572 0.006565956 -0.000370643 -0.012589875 -0.008725043 -0.006452319 -0.007111464 0.003845523 -0.002166348 -0.005995955 0.004067415 -0.008233112 0.011628355 -0.004724350 -0.012221012 0.006569066 0.003709521 0.001074559 0.013448707 0.002516911 -0.012197901 0.006474521 -0.011128040 -0.015091801 0.003171593 0.008549238 -0.006139537 0.001605818 0.009867378 -0.005176609 0.000997923 -0.003635283 0.000247328 -0.013783220 -0.005001420 0.009391484 -0.002364364 -0.000091704 -0.003349711 -0.005993958 -0.001275575 0.006779733 0.010281112 -0.007169314 0.001702114 -0.006974859 -0.001544874 0.001488203 0.005655697 0.004428741 0.006973746 0.000275290 -0.015601885 -0.005109740 0.003694047 0.002880483 0.002381885 0.003416800 0.005444551 0.012472646 0.000232238 -0.012033050 0.002276369 -0.013759598 -0.005027022 0.007311258 0.000588431 -0.003269345 0.009109326 0.000642916 0.005299706 0.001120373 -0.015263557 -0.000130456 -0.001059311 0.003215092 -0.004022926 -0.006518025 -0.000567167 0.004738492 0.006498450 0.001129302 0.000955784 -0.004101727 -0.001475666 -0.005355906 -0.000264481 0.004117517 -0.002996184 -0.001085511 0.002941074 0.004032819 -0.005445093 -0.002819510 0.003261419 0.011035695 -0.012378156 0.000868783 -0.005575781 0.002752560 -0.001716751 0.009312506 0.003680529 -0.012399958 0.004424608 0.000312213 0.004942169 0.024294882 0.007505594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.777147303361 -732.777160743481 -0.000013440120 -732.777160678920 0.000000064561 -732.777160854617 -0.000000175697 -732.777160860750 -0.000000006134 -732.777160861387 -0.000000000637 -732.777160861439 -0.000000000052 -732.777160861429 0.000000000010 -732.777160861 8 7.289384904126e+02 -4.502021048362e+03 1.641946866470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.754203 -13.980526 -13.971324 -9.941781 -9.916306 -9.910742 -9.906771 -9.905825 -9.903374 -9.900532 -9.899373 -9.892905 -9.883767 -9.882805 -9.882259 -9.879672 -9.843077 -0.921671 -0.838100 -0.829185 -0.740424 -0.701494 -0.687191 -0.664819 -0.639013 -0.617885 -0.604371 -0.585250 -0.545373 -0.538487 -0.513116 -0.499018 -0.493005 -0.462437 -0.445174 -0.426737 -0.421736 -0.409687 -0.405575 -0.397806 -0.385211 -0.376290 -0.373270 -0.371899 -0.355001 -0.342445 -0.341668 -0.336050 -0.327032 -0.325659 -0.320307 -0.305772 -0.301578 -0.297994 -0.290413 -0.288096 -0.287137 -0.280129 -0.268040 -0.263964 -0.252323 -0.244984 -0.238709 -0.211455 -0.150517 -0.148217 0.042749 0.069238 0.084176 0.090175 0.099993 0.103065 0.105610 0.107317 0.113109 0.119395 0.124163 0.126082 0.133105 0.135147 0.138982 0.144737 0.154517 0.156580 0.161764 0.164038 0.165853 0.172575 0.178190 0.180752 0.183589 0.186526 0.189523 0.190701 0.206610 0.211250 0.213574 0.223135 0.223603 0.227529 0.238027 0.242154 0.245229 0.254323 0.263835 0.265503 0.270885 0.272487 0.274702 0.283097 0.287564 0.291533 0.297316 0.304715 0.316869 0.327287 0.335208 0.343573 0.352146 0.355234 0.368324 0.371878 0.381961 0.385117 0.391484 0.396592 0.402341 0.407003 0.414155 0.424353 0.430192 0.438019 0.455979 0.464230 0.470375 0.482047 0.490721 0.495529 0.509678 0.514273 0.526952 0.529533 0.548459 0.561299 0.563562 0.579953 0.585722 0.606238 0.628448 0.646653 0.691644 0.706197 0.725940 0.761941 0.796394 0.809165 0.829720 0.854070 0.873674 0.880704 0.898788 0.904325 0.916623 0.924188 0.942084 0.971237 0.981387 0.989116 0.998175 1.009761 1.012543 1.031499 1.037584 1.045217 1.056327 1.069264 1.077850 1.084348 1.105386 1.130772 1.138430 1.147190 1.152753 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0.14355 0.07075 0.22825 1.17435 0.81416 0.73219 0.63162 0.86354 0.92753 0.83192 0.08995 0.20023 0.10487 1.17435 0.81414 0.73234 0.62861 0.82234 0.89969 0.90222 0.05395 0.16807 0.16346 1.17423 0.81424 0.72205 0.71698 0.93545 0.88170 0.89527 0.26352 0.16729 0.21138 1.17431 0.81422 0.72466 0.62547 0.86926 0.91900 0.86379 0.12455 0.21599 0.12087 1.17431 0.81422 0.72507 0.62280 0.88807 0.90816 0.85690 0.14923 0.19978 0.11930 1.17429 0.81432 0.73480 0.68070 0.93044 0.81097 0.93638 0.20810 0.09884 0.22325 0.51802 0.24186 0.51150 0.25894 0.51635 0.29305 0.52098 0.28357 0.51830 0.28123 0.51437 0.28574 0.51331 0.29838 0.51182 0.30675 0.51415 0.24040 0.51572 0.27049 0.51142 0.30951 0.51225 0.30476 0.51975 0.26755 0.51881 0.25834 0.51214 0.30811 0.51225 0.25635 0.51264 0.30308 0.50349 0.20375 0.51524 0.28118 0.51627 0.26304 0.51610 0.25904 0.51509 0.28330 0.49043 0.17962 0.51280 0.26098 0.50864 0.30113 0.51314 0.26663 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 O N N 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 -0.458706 -0.152335 -0.086770 -0.153423 -0.033942 -0.133373 -0.078665 -0.157093 -0.435085 -0.439867 -0.425315 -0.370350 -0.359164 -0.782126 -0.452115 -0.457831 -0.612081 0.240124 0.229560 0.190594 0.195441 0.200467 0.199894 0.188304 0.181434 0.245450 0.213800 0.179067 0.182986 0.212706 0.222855 0.179749 0.231400 0.184286 0.292757 0.203579 0.220687 0.224864 0.201610 0.329947 0.226220 0.190230 0.220229 0.00000 6.83229769e-01 -6.29926010e-02 -3.07218340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7366 -0.1601 -0.7809 1.9108 -95.2470 -104.3426 -106.6686 -2.4029 -0.7893 -2.6540 6.8391 -2.2565 -4.5826 -2.4029 -0.7893 -2.6540 13.1374 -9.7820 -9.3453 20.4791 -18.7552 -7.0606 2.2259 -1.8464 -2.7062 5.8548 -3350.3959 -1152.6027 -989.9081 -61.5476 -22.8273 -96.8119 9.9317 -20.9790 -2.4700 -710.0320 -718.0915 -380.8359 30.1543 -20.9822 -15.5970 0 -732.7771609 3.978E-9 2.701E-5 5.0846992,-1.6776677,-3.4070315,-1.7864696,-0.5868361,-1.9731969 C01 [X(C14H26N2O1)] 0.6832298 -0.0629926 -0.3072183 @ 0.000002128 0.000030960 -0.000059786 0.000001484 -0.000010026 0.000007188 -0.000049943 0.000034977 0.000048610 0.000089920 -0.000004615 -0.000023597 -0.000045968 0.000041448 0.000010396 -0.000003431 0.000024222 0.000004347 -0.000013541 -0.000017036 -0.000019925 -0.000011131 0.000010880 0.000017379 -0.000033809 -0.000029738 0.000041646 -0.000083773 -0.000022908 -0.000074109 0.000096422 -0.000074415 -0.000032004 -0.000015800 -0.000003542 0.000029248 0.000002525 -0.000008222 -0.000026462 0.000061054 -0.000001175 0.000078628 0.000001086 -0.000019919 -0.000003122 0.000006092 0.000030014 -0.000009384 0.000040440 0.000049440 -0.000039727 0.000001498 -0.000009459 0.000005943 -0.000003621 -0.000022511 0.000003146 0.000018891 0.000014096 -0.000003405 -0.000030977 0.000009609 -0.000011297 -0.000001813 -0.000005900 -0.000003246 0.000025957 0.000007742 -0.000005235 -0.000007521 0.000000787 0.000004765 0.000011697 0.000008078 0.000018080 0.000007188 -0.000005380 0.000026252 -0.000013397 -0.000008709 0.000035234 -0.000013393 0.000011572 0.000019923 0.000008361 -0.000014804 -0.000012362 -0.000003513 -0.000001417 -0.000017027 -0.000002892 0.000013571 -0.000015217 -0.000009494 -0.000014194 0.000009072 -0.000012028 0.000017143 -0.000023171 -0.000008413 -0.000013764 -0.000006530 -0.000013271 0.000029688 -0.000019064 0.000001252 0.000011393 -0.000012572 0.000021024 0.000007105 0.000002694 -0.000030424 -0.000001539 -0.000003410 0.000011040 -0.000019764 -0.000018632 0.000011738 -0.000010174 0.000050432 -0.000008915 -0.000009594 0.000011242 -0.000003034 -0.000013051 0.000007054 0.000000305 -0.000010873 0.000008006 212.16259999999988 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036912 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12099.inp" -scrdir="/scratch/" chk=000036912-Freq.chk nprocshared=8 mem=31GB #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 000036912 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000160 0.000048 0.041654 0.009738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.594548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.3585306878 222 512 222 66 66 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 43 43 43 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 0 212.16259999999988 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230692 0.000000 4.315242 3.975887 0.000000 2.442797 2.526191 2.537127 0.000000 2.889643 1.491890 3.288607 1.558283 0.000000 2.522810 4.372359 2.516941 2.492045 2.989516 0.000000 3.507651 2.533868 3.234707 2.636558 1.570776 2.664975 0.000000 1.475541 3.866887 2.895468 1.538960 2.534592 1.542860 3.056833 0.000000 3.003515 3.901369 3.202212 2.959085 2.579457 1.554216 1.566605 2.542223 0.000000 3.790356 3.157275 1.478354 1.550340 2.656354 2.937359 3.317056 2.495206 3.628054 0.000000 3.826723 4.803958 1.473299 2.942589 3.715325 1.550389 3.389459 2.478476 2.646598 2.504884 0.000000 4.605141 1.491430 4.757491 2.951133 2.522657 5.267842 3.902957 4.369503 5.094504 3.563683 5.659914 0.000000 5.078610 1.491263 5.250816 3.861568 2.488956 5.364205 3.028138 5.007091 4.517722 4.605712 5.968135 2.343178 0.000000 4.906560 2.956007 3.076505 3.490286 2.640892 3.511193 1.548537 4.142247 2.589420 3.514607 3.600814 4.393709 3.393793 0.000000 6.083167 2.400139 5.938307 4.439959 3.784183 6.656602 4.907428 5.881098 6.291193 4.853514 6.973211 1.551384 2.458863 5.106562 0.000000 6.333651 2.396739 6.197551 4.880944 3.767753 6.702848 4.470759 6.209600 5.985462 5.398106 7.133236 2.467447 1.547642 4.556934 1.564796 0.000000 5.709173 5.054444 1.468246 3.851151 4.633172 3.841768 4.547113 4.251675 4.551552 2.455714 2.458140 5.715032 6.325230 4.013143 6.727809 7.067731 0.000000 2.634379 2.738502 3.438243 1.106411 2.164944 3.443051 3.554151 2.144688 3.959204 2.148270 3.902451 2.568370 4.054704 4.440847 4.111028 4.845107 4.591369 0.000000 2.403633 2.134186 4.229381 2.124678 1.122132 3.336595 2.161664 2.670609 2.865322 3.538428 4.397390 2.816307 2.690707 3.520674 4.063805 4.011671 5.630850 2.393066 0.000000 2.778490 5.415468 3.429248 3.464664 3.979899 1.112239 3.572262 2.179876 2.165946 3.933394 2.143019 6.272809 6.330870 4.450560 7.689848 7.717748 4.596131 4.293361 4.129686 0.000000 3.928885 2.865937 4.343959 3.500925 2.153231 3.509009 1.111268 3.851770 2.148162 4.363013 4.418109 4.230553 2.796613 2.144235 5.040461 4.320229 5.633781 4.265338 2.299704 4.251225 0.000000 2.120547 4.685232 3.103583 2.173609 3.499711 2.178925 4.098837 1.114300 3.506143 2.665153 2.625054 4.964230 5.940711 5.025582 6.500850 7.024201 4.220711 2.468047 3.668335 2.522753 4.949612 0.000000 2.717246 4.351688 4.214496 3.474993 2.978083 2.147852 2.183458 2.826224 1.108434 4.451619 3.536558 5.451860 4.764281 3.461343 6.653464 6.290763 5.600483 4.305019 2.830713 2.365003 2.286900 3.813710 0.000000 4.042606 4.678419 3.511329 3.915799 3.513883 2.185430 2.189845 3.496853 1.108210 4.292989 2.849039 5.980966 5.180258 2.632806 7.071196 6.629208 4.649830 4.969141 3.895357 2.531658 2.624425 4.338022 1.777555 0.000000 4.075201 4.041198 2.154372 2.171698 3.564836 3.488533 4.362133 2.801015 4.483814 1.124095 2.937228 4.111375 5.525389 4.629780 5.424855 6.198782 2.716041 2.344905 4.282476 4.309588 5.392702 2.509545 5.223542 5.167719 0.000000 4.608831 2.767024 2.100543 2.180285 2.827197 3.873863 3.560192 3.457734 4.262378 1.106699 3.411967 3.077776 4.194487 3.451161 4.130750 4.730021 2.694469 2.555697 3.816351 4.927892 4.524742 3.717745 5.114761 4.871383 1.797468 0.000000 4.683342 5.462180 2.101923 3.914954 4.421081 2.190728 3.722289 3.456887 2.868340 3.422414 1.108303 6.478265 6.487568 3.644080 7.693252 7.687345 2.682480 4.933829 5.127796 2.511972 4.665755 3.672578 3.791142 2.623786 3.927761 4.172460 0.000000 4.067910 5.612667 2.158984 3.441531 4.516092 2.174839 4.410773 2.739390 3.568551 2.924771 1.125482 6.269046 6.868573 4.707119 7.652661 7.980067 2.749373 4.202946 5.098923 2.376819 5.426837 2.410999 4.297508 3.813772 2.924952 3.926016 1.791363 0.000000 4.179439 2.168540 5.329596 3.111230 2.732108 5.377241 4.218347 4.288226 5.238395 4.085402 6.011589 1.121521 2.749510 5.031470 2.204943 3.022430 6.421002 2.496491 2.571224 6.271570 4.415775 4.873641 5.382144 6.228188 4.513992 3.852383 6.896137 6.542051 0.000000 4.701896 2.154011 4.358989 2.760308 2.911066 5.212449 4.315888 4.226564 5.340163 3.015067 5.369881 1.103986 3.322442 4.692076 2.218231 3.385966 5.153850 2.233346 3.378096 6.221516 4.871320 4.598674 5.818771 6.218774 3.339073 2.468702 6.257366 5.837187 1.797190 0.000000 5.483641 2.152507 5.271875 4.315144 2.843987 5.368307 2.771698 5.327260 4.292692 4.928207 5.926518 3.324749 1.102715 2.839574 3.393363 2.221219 6.302578 4.744108 3.168574 6.306489 2.363977 6.325344 4.589606 4.745129 5.957201 4.544425 6.264825 6.929351 3.803136 4.194798 0.000000 4.763884 2.161143 5.836931 4.092077 2.694580 5.488595 3.301177 5.021738 4.599906 5.138296 6.346627 2.731210 1.122032 4.057767 2.988854 2.204212 7.046500 4.174818 2.408734 6.342156 2.832200 5.992331 4.581891 5.353612 5.992862 4.908571 6.911519 7.199775 2.667880 3.790907 1.795372 0.000000 5.505340 2.565171 3.693050 3.852707 2.840802 4.437103 2.202393 4.808482 3.551201 3.841576 4.491284 3.958172 2.780211 1.103221 4.371159 3.701244 4.482532 4.628091 3.732190 5.436333 2.541236 5.681665 4.319026 3.702661 4.950223 3.461208 4.623842 5.555027 4.731968 4.346786 2.173690 3.654144 0.000000 5.566090 3.949356 3.836095 4.466713 3.572486 3.988946 2.185619 4.888424 2.850314 4.508589 4.103123 5.421508 4.115513 1.107896 6.040878 5.296015 4.651379 5.456380 4.297019 4.752197 2.419602 5.788756 3.619013 2.480885 5.600831 4.509382 3.863632 5.226794 6.011741 5.783277 3.336064 4.688816 1.794934 0.000000 5.009201 3.349232 2.176903 3.328363 2.979945 3.268403 2.186249 3.960285 2.820006 2.902435 2.899991 4.620469 4.134194 1.102477 5.440446 5.158216 2.939375 4.322649 3.995491 4.233291 3.067252 4.656424 3.867305 2.815500 3.958403 2.882889 2.918761 3.964724 5.335281 4.657935 3.751602 4.862892 1.784371 1.804955 0.000000 6.536275 3.313132 6.870366 5.144152 4.562458 7.436563 5.787631 6.512756 7.112083 5.683406 7.848056 2.204862 3.226744 6.133378 1.104306 2.233410 7.684649 4.626239 4.627882 8.423006 5.839306 7.080743 7.360963 7.957099 6.132273 5.026915 8.628449 8.461597 2.383797 2.798945 4.224254 3.451232 5.428243 7.055743 6.492899 0.000000 6.763399 2.949004 5.946465 4.833738 4.367585 7.062230 5.405526 6.351069 6.793339 4.900892 7.143503 2.197165 3.214016 5.331653 1.103590 2.206440 6.507859 4.545971 4.853498 8.137519 5.675092 6.874901 7.297744 7.497592 5.408577 4.000679 7.829009 7.794291 3.063628 2.401460 3.968974 3.947461 4.520318 6.280942 5.504745 1.782194 0.000000 7.075848 2.920735 6.298600 5.405896 4.320867 7.098269 4.778689 6.775798 6.339205 5.660295 7.344952 3.198870 2.191476 4.496809 2.206830 1.103644 6.995131 5.499395 4.767323 8.148222 4.680766 7.578878 6.774742 6.839061 6.507346 4.865252 7.788838 8.239897 3.960458 3.925869 2.413990 3.071729 3.485384 5.151985 5.051413 2.975393 2.333604 0.000000 6.915709 3.322489 7.223738 5.742357 4.559232 7.517703 5.230496 6.985327 6.711327 6.405352 8.079619 3.256771 2.205060 5.434698 2.234979 1.104284 8.146327 5.631149 4.579870 8.481060 4.887970 7.830388 6.873305 7.363766 7.183404 5.789486 8.632373 8.928701 3.519678 4.240296 2.788143 2.399417 4.602637 6.073111 6.135137 2.410802 2.958367 1.783162 0.000000 0.990592 5.184183 4.831951 3.305041 3.792604 2.715472 4.165375 2.021053 3.324481 4.501661 4.062431 5.595472 5.984425 5.550799 7.071425 7.284828 6.177492 3.537438 3.303475 2.554916 4.540561 2.379875 2.873179 4.228638 4.693684 5.414691 4.823872 4.148627 5.145270 5.666010 6.314030 5.623214 6.258543 6.089887 5.619719 7.509582 7.752025 8.018689 7.840779 0.000000 6.282736 4.850073 2.116332 4.138298 4.765364 4.628854 4.798952 4.875252 5.136800 2.665247 3.404003 5.419604 6.081077 4.059910 6.229346 6.607375 1.105381 4.764662 5.835849 5.499633 5.837394 4.922143 6.199714 5.273820 2.981892 2.430252 3.646948 3.788011 6.264279 4.823385 6.078921 6.924522 4.258328 4.769861 3.026756 7.205101 5.855353 6.415677 7.708133 6.872129 0.000000 5.959068 5.781160 2.170772 4.248945 5.305766 4.262972 5.401983 4.488561 5.254353 2.828543 2.838913 6.238463 7.144956 5.050264 7.324651 7.843941 1.120815 4.825271 6.221771 4.874370 6.509585 4.170739 6.231458 5.425859 2.621994 3.203707 3.188519 2.666596 6.863739 5.532412 7.233064 7.809689 5.526396 5.714520 4.004392 8.204306 7.079946 7.837639 8.918850 6.349101 1.798658 0.000000 6.302850 5.743564 2.118340 4.651566 5.255323 4.126348 4.846376 4.872625 4.699001 3.406147 2.668946 6.577652 6.885866 4.127034 7.537814 7.703088 1.105741 5.506102 6.247282 4.745028 5.879068 4.906788 5.772626 4.532937 3.759790 3.656830 2.416081 3.021580 7.295142 6.117094 6.697475 7.617033 4.703551 4.515396 3.038367 8.540856 7.326027 7.547462 8.770000 6.677430 1.789020 1.799025 0.000000 C14H26N2O 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 0 212.16259999999988 AuxInfo=1/0/N:14,17,15,16,12,13,9,11,10,7,6,4,5,8,3,2,1/E:(3,4)(5,6)/rA:43ONNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s5;s1s4s6;s6s7;s3s4;s3s6;s2;s2;s7;s12;s13s15;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7163453 0.3400071 0.3149774 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= 11935 NPrTT= 59088 LenC2= 11245 LenP2D= 37017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.28D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -732.424149899104 -732.503127149388 -0.078977250284 -732.766691069384 -0.263563919996 -732.771615416116 -0.004924346732 -732.777033148634 -0.005417732518 -732.777123291750 -0.000090143116 -732.777141668134 -0.000018376383 -732.777151319585 -0.000009651452 -732.777152146095 -0.000000826509 -732.777152205097 -0.000000059002 -732.777152424509 -0.000000219412 -732.777152429626 -0.000000005117 -732.777152429974 -0.000000000348 -732.777152429937 0.000000000037 -732.777152429985 -0.000000000048 -732.777152430 15 7.289385574003e+02 -4.502021181856e+03 1.641946941337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082525. IVT= 169972 IEndB= 169972 NGot= 4160749568 MDV= 3854211716 LenX= 3854211716 LenY= 3854161991 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924952. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.46D+02 2.05D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.29D+01 3.39D-01. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.53D-02 1.52D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-05 2.12D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.83D-10 2.22D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.77D-14 1.96D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.09D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 575 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.379 -1.998 151.489 0.630 -2.225 148.487 262.131 -1.260 253.080 1.011 -1.697 249.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2838.600S Thu May 4 19:28:07 2017 -18.75420 -13.98052 -13.97132 -9.94179 -9.91631 -9.91074 -9.90677 -9.90583 -9.90337 -9.90053 -9.89937 -9.89291 -9.88377 -9.88280 -9.88226 -9.87967 -9.84308 -0.92167 -0.83810 -0.82918 -0.74042 -0.70149 -0.68719 -0.66482 -0.63901 -0.61789 -0.60437 -0.58525 -0.54537 -0.53849 -0.51311 -0.49902 -0.49300 -0.46244 -0.44517 -0.42673 -0.42174 -0.40969 -0.40557 -0.39781 -0.38521 -0.37629 -0.37327 -0.37190 -0.35500 -0.34244 -0.34167 -0.33605 -0.32703 -0.32566 -0.32031 -0.30577 -0.30158 -0.29799 -0.29041 -0.28810 -0.28714 -0.28013 -0.26804 -0.26396 -0.25232 -0.24498 -0.23871 -0.21146 -0.15051 -0.14821 0.04275 0.06923 0.08418 0.09017 0.09999 0.10307 0.10561 0.10732 0.11311 0.11939 0.12416 0.12608 0.13311 0.13515 0.13898 0.14474 0.15452 0.15658 0.16176 0.16404 0.16586 0.17257 0.17819 0.18075 0.18359 0.18653 0.18953 0.19070 0.20661 0.21125 0.21357 0.22314 0.22361 0.22753 0.23803 0.24215 0.24523 0.25433 0.26383 0.26550 0.27089 0.27249 0.27470 0.28310 0.28757 0.29154 0.29732 0.30472 0.31687 0.32729 0.33522 0.34357 0.35214 0.35523 0.36833 0.37188 0.38197 0.38512 0.39151 0.39660 0.40234 0.40701 0.41415 0.42435 0.43020 0.43802 0.45598 0.46423 0.47038 0.48204 0.49072 0.49553 0.50968 0.51426 0.52696 0.52954 0.54848 0.56131 0.56356 0.57995 0.58571 0.60625 0.62845 0.64666 0.69165 0.70621 0.72593 0.76192 0.79639 0.80914 0.82972 0.85407 0.87367 0.88071 0.89879 0.90434 0.91663 0.92419 0.94208 0.97124 0.98139 0.98912 0.99818 1.00978 1.01256 1.03150 1.03759 1.04522 1.05633 1.06926 1.07785 1.08435 1.10539 1.13078 1.13843 1.14719 1.15275 1.16467 1.16879 1.17879 1.19401 1.20232 1.20694 1.22237 1.24565 1.26864 1.28254 1.30687 1.30975 1.34099 1.35347 1.39434 1.43506 1.48942 1.54579 1.55518 1.57488 1.71184 1.81478 22.46206 22.52747 22.57326 22.59254 22.60114 22.61700 22.63286 22.65142 22.67629 22.69601 22.70124 22.71589 22.71890 22.74588 31.55063 31.61214 41.56231 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 O N N 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 -0.458673 -0.152445 -0.086747 -0.153561 -0.033835 -0.133228 -0.078917 -0.157206 -0.434962 -0.439708 -0.425390 -0.370259 -0.359068 -0.782041 -0.452203 -0.457765 -0.612117 0.240142 0.229580 0.190575 0.195500 0.200467 0.199855 0.188272 0.181411 0.245423 0.213811 0.179076 0.182979 0.212698 0.222826 0.179716 0.231397 0.184282 0.292746 0.203589 0.220702 0.224840 0.201593 0.329947 0.226225 0.190233 0.220242 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 O N N C C C C C C C C C C C C C C -0.128726 -0.152445 -0.086747 0.086581 0.195745 0.057347 0.116583 0.043261 -0.046835 -0.012874 -0.032504 0.025418 0.043474 -0.073616 -0.027912 -0.031332 0.024583 0.00000 6.76846787e-01 -9.16744509e-02 -3.14177394e-01 1.81378513e+02 -1.99766090e+00 1.51489128e+02 6.29623387e-01 -2.22542519e+00 1.48486993e+02 -25.7879 -20.7144 -0.0004 -0.0003 0.0006 2.6145 10.4055 52.5820 96.8440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7099 52.3957 96.8331 103.4787 125.5852 135.6647 165.3850 192.4355 209.7079 211.1195 225.5559 242.2513 263.7391 271.4530 298.0490 308.6207 329.8977 339.2094 354.2805 389.5421 401.7922 429.6822 482.8465 576.0514 613.3221 631.8911 635.7165 680.4149 716.3530 764.7872 777.3544 782.7669 833.0874 853.4546 869.3988 887.9211 907.6020 910.7025 934.4590 945.2772 954.7623 970.0554 978.9530 1008.1272 1012.6195 1038.2255 1058.1513 1068.2342 1080.2048 1087.0198 1090.0539 1104.0251 1111.0540 1119.5557 1122.5846 1135.9846 1147.7902 1163.2273 1170.1533 1189.5070 1193.4802 1206.2451 1220.9203 1229.0132 1243.4725 1250.6091 1266.0908 1275.9232 1282.7009 1287.4107 1290.6278 1305.5596 1316.7593 1321.0145 1330.8141 1338.3006 1346.0177 1355.2863 1360.3481 1364.9211 1367.5049 1375.4126 1379.5965 1383.6127 1397.9534 1431.0888 1447.2547 1454.3993 1459.6050 1462.7662 1465.0192 1476.6948 1478.3107 1482.7302 1484.5627 1493.0119 1515.3151 2788.2446 2808.4686 2826.2430 2835.2149 2843.5248 2847.8169 2921.4900 2947.1549 2953.4515 2966.7409 2982.0566 2994.5663 3006.2856 3007.6929 3012.9687 3016.0962 3020.2101 3026.7863 3037.6570 3053.0829 3062.0507 3064.2778 3067.4052 3086.7339 3087.5017 3558.5358 1.7923 3.6405 2.3649 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