Gaussian 09 GINC-KIMIK2031 CBGUSER 000213889 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10745.inp" -scrdir="/scratch/" chk=000213889.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 10 4 5 9 10 11 12 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 13 37 38 14 15 18 19 16 39 17 40 20 41 20 42 21 43 22 44 23 24 45 24 46 47 48 49 50 1.2213 1.5028 1.5027 1.4966 1.4053 1.4881 1.4475 1.5378 1.1113 1.1114 1.5367 1.1111 1.1135 1.5337 1.1051 1.1082 1.5335 1.1083 1.1054 1.1065 1.1056 1.5303 1.1158 1.1145 1.5122 1.1159 1.1209 1.4079 1.4054 1.4029 1.4022 1.3929 1.092 1.3958 1.0885 1.4055 1.0891 1.4024 1.0886 1.3976 1.089 1.3972 1.0908 1.4942 1.3984 1.0886 1.3988 1.0891 1.0973 1.1002 1.0988 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 5 10 10 11 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 10 10 35 1 1 3 3 3 3 13 13 37 3 3 14 11 11 18 12 12 16 12 12 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 24 19 19 24 20 20 20 47 47 48 21 21 22 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 5 9 9 11 12 12 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 3 9 9 13 37 38 37 38 38 14 15 15 18 19 19 16 39 39 17 40 40 20 41 41 20 42 42 21 43 43 22 44 44 17 23 23 24 45 45 24 46 46 47 48 49 48 49 49 22 50 50 111.0125 109.7173 110.5723 121.6656 120.8266 117.4697 109.5366 108.0053 112.6924 109.627 109.858 107.0448 109.6488 112.7052 107.9294 110.1675 109.6797 106.6143 111.082 109.5926 109.4746 110.5263 109.5677 106.4859 111.1777 109.4252 109.4975 109.7193 110.5515 106.3472 109.9667 110.1819 110.179 110.1385 110.1874 106.1239 110.4176 113.6878 109.3895 107.0523 109.7667 106.3991 120.5339 120.2178 119.2223 112.3021 109.9624 108.7464 108.7523 111.3471 105.5085 120.1288 119.8972 119.974 119.3541 120.9367 119.6935 119.6917 120.0432 120.2363 119.7598 120.5373 119.6991 120.7021 119.4532 119.8438 120.6259 119.3477 120.0245 120.054 120.0978 119.8477 120.0338 119.9433 120.0226 119.2342 119.9497 120.8126 120.1757 119.8691 119.9551 120.2202 119.8038 119.9759 112.7605 110.854 111.5946 107.0616 107.0452 107.2313 119.822 120.1042 120.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 11 11 12 12 10 10 10 12 12 12 10 10 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 35 35 36 36 3 3 37 37 38 38 3 3 15 15 3 3 14 14 11 11 19 19 11 11 18 18 12 12 39 39 12 12 40 40 14 14 41 41 15 15 42 42 13 13 43 43 13 13 44 44 16 16 16 17 17 17 18 18 45 45 19 19 46 46 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 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 1 9 1 9 13 37 38 13 37 38 14 15 14 15 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 1 3 1 3 1 3 18 19 18 19 18 19 16 39 16 39 17 40 17 40 21 43 21 43 22 44 22 44 20 41 20 41 20 42 20 42 17 23 17 23 16 23 16 23 24 45 24 45 24 46 24 46 47 48 49 47 48 49 22 50 22 50 21 50 21 50 60.2839 179.6309 -62.3359 -177.2006 -57.8536 60.1797 -60.1503 62.9584 -179.5803 177.831 -59.0603 58.401 170.5879 -69.0808 49.6859 -66.6357 53.6956 172.4623 179.3576 1.2097 1.6605 -176.4875 -77.7739 160.9832 45.9158 99.9974 -21.2456 -136.3129 42.9716 -137.0828 -134.8194 45.1262 -57.6457 179.9356 63.4889 -175.9895 61.5919 -54.8548 66.6445 -55.7741 -172.2209 57.3553 -63.9982 179.8045 -67.239 171.4075 55.2102 175.7052 54.3516 -61.8456 55.1236 -66.4647 176.7712 176.9997 55.4114 -61.3526 -65.9563 172.4554 55.6913 -54.9808 66.6334 -176.6234 66.2006 -172.1852 -55.442 -176.8186 -55.2044 61.5388 112.365 -69.4811 -11.8691 166.2848 -126.9582 51.1958 132.9092 -48.5381 -105.1565 73.3962 10.6833 -170.764 179.0453 -2.9 -0.9002 177.1545 -178.6876 2.023 1.258 -178.0314 178.5543 -1.1986 -0.0167 -179.7696 -178.7702 1.4186 -0.2223 179.9664 -0.0764 179.5926 -178.1272 1.5418 -0.6436 179.856 178.6518 -0.8486 0.6879 -179.9838 -178.9799 0.3485 -0.3249 -179.6473 179.1721 -0.1503 0.2171 -179.7558 179.9706 -0.0023 0.2622 -179.8486 -179.9267 -0.0375 171.3857 -68.5941 50.859 -9.2968 110.7235 -129.8235 -0.1781 179.899 179.7948 -0.1281 -0.0618 179.8611 -179.9508 -0.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16680 LenP2D= 51521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00379 0.00471 0.00493 0.00537 0.00694 0.00749 0.00825 0.01071 0.01185 0.01478 0.01550 0.01565 0.01867 0.02016 0.02057 0.02066 0.02082 0.02086 0.02094 0.02096 0.02100 0.02107 0.02110 0.02111 0.02115 0.02117 0.02119 0.02122 0.02137 0.02439 0.02943 0.03844 0.03946 0.04249 0.04420 0.04876 0.04970 0.05082 0.05357 0.05496 0.05812 0.06009 0.06267 0.06549 0.06601 0.07166 0.07244 0.07889 0.07974 0.08008 0.08458 0.08751 0.09011 0.09125 0.09925 0.10494 0.11961 0.12294 0.13683 0.13808 0.14798 0.15672 0.15865 0.15945 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16008 0.16014 0.16030 0.16135 0.17822 0.21115 0.21988 0.22002 0.22026 0.22447 0.22724 0.23074 0.23663 0.24192 0.24515 0.24913 0.24984 0.25171 0.25412 0.27492 0.27650 0.28227 0.28911 0.29431 0.29534 0.31372 0.31468 0.31597 0.31890 0.31962 0.32037 0.32164 0.32320 0.32431 0.32467 0.32653 0.32778 0.32789 0.32972 0.32997 0.33083 0.33102 0.33138 0.33681 0.33828 0.33946 0.34115 0.34622 0.34840 0.34910 0.34926 0.34943 0.34968 0.34989 0.35053 0.35306 0.35778 0.38605 0.41185 0.41513 0.41652 0.41818 0.44633 0.44838 0.45199 0.45494 0.45733 0.45985 0.46272 0.47493 0.48610 0.56663 0.81669 RFO step: Lambda=-1.26910358D-07. 1 2 3 0.00153547 0.00000158 0.00000000 0.00000054 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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1.92108 1.90727 1.92917 1.90734 1.93059 1.86744 1.97792 1.95828 1.88843 1.83376 1.91750 1.88582 2.14015 2.09333 2.04970 1.99523 1.87589 1.88770 1.89595 1.92216 1.88346 2.11102 2.09699 2.07516 2.08073 2.12778 2.07424 2.09662 2.08788 2.09847 2.10143 2.09717 2.08430 2.12268 2.07769 2.08282 2.11713 2.08041 2.08557 2.10802 2.08434 2.09082 2.10258 2.08739 2.09321 2.05325 2.11065 2.11920 2.09497 2.09256 2.09564 2.10058 2.08955 2.09305 1.94647 1.94028 1.94524 1.87799 1.88243 1.86788 2.08595 2.09845 2.09878 1.02617 -3.14159 -1.09282 -3.06308 -0.94766 1.10111 -1.02553 1.09595 3.13721 3.07313 -1.08858 0.95269 2.99757 -1.21218 0.86664 -1.09679 0.97664 3.05546 3.10533 -0.03785 -0.02066 3.11935 -1.36855 2.80882 0.77945 1.75770 -0.34811 -2.37748 0.80478 -2.34369 -2.32151 0.81321 -0.98479 -3.11855 1.11775 -3.07825 1.07117 -0.97571 1.15191 -0.98186 -3.02874 0.98575 -1.11960 3.11896 -1.14567 3.03217 0.98754 3.08726 0.98191 -1.06271 0.94376 -1.15092 3.08156 3.06264 0.96796 -1.08274 -1.15276 3.03574 0.98504 -0.94540 1.14924 -3.08237 1.15268 -3.03587 -0.98428 -3.06307 -0.96843 1.08315 1.97664 -1.16342 -0.16724 2.97588 -2.19190 0.95123 2.59642 -0.57747 -1.59213 1.51717 0.46716 -2.70672 3.12734 -0.03655 -0.00745 3.11184 -3.11944 0.04791 0.01542 -3.10042 3.10231 -0.03883 -0.00799 3.13405 -3.10517 0.03584 0.00425 -3.13792 -0.00291 3.14004 -3.12207 0.02088 -0.01329 -3.14158 3.10274 -0.02556 0.00525 3.13242 -3.13771 -0.01053 0.00284 -3.12427 3.13109 0.00399 0.00618 3.14110 -3.13587 -0.00095 0.00130 3.14085 -3.13971 -0.00016 3.00929 -1.17798 0.90431 -0.14727 1.94865 -2.25225 -0.00052 3.13780 -3.13542 0.00290 -0.00319 -3.14151 3.14045 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000016 0.006904 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.530660e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 10 4 5 9 10 11 12 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 13 37 38 14 15 18 19 16 39 17 40 20 41 20 42 21 43 22 44 23 24 45 24 46 47 48 49 50 1.2693 1.4895 1.4901 1.4873 1.4033 1.4896 1.4499 1.5416 1.1068 1.1217 1.5416 1.121 1.1045 1.5458 1.107 1.1078 1.5456 1.1076 1.1068 1.1097 1.1063 1.5411 1.1143 1.1063 1.5303 1.1037 1.1055 1.4185 1.4157 1.418 1.4175 1.4084 1.0924 1.4123 1.0958 1.4199 1.0971 1.4165 1.0966 1.4132 1.0981 1.413 1.0954 1.5187 1.414 1.096 1.4145 1.096 1.1037 1.1069 1.1059 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 5 10 10 11 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 10 10 35 1 1 3 3 3 3 13 13 37 3 3 14 11 11 18 12 12 16 12 12 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 24 19 19 24 20 20 20 47 47 48 21 21 22 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 5 9 9 11 12 12 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 3 9 9 13 37 38 37 38 38 14 15 15 18 19 19 16 39 39 17 40 40 20 41 41 20 42 42 21 43 43 22 44 44 17 23 23 24 45 45 24 46 46 47 48 49 48 49 49 22 50 50 111.5108 111.0495 112.026 120.7227 120.4911 118.7794 111.0027 108.2044 110.8377 110.3342 109.0993 107.2926 110.8657 110.4616 108.5901 109.4897 110.4262 106.9276 110.7589 109.2843 108.9102 110.7359 109.4901 107.5874 110.8556 108.8894 109.1855 109.5869 110.7099 107.5346 110.0711 109.2807 110.534 109.2838 110.6146 106.9906 113.3464 112.2042 108.2008 105.0608 109.8532 108.041 122.6296 119.9423 117.428 114.3151 107.4831 108.1604 108.6181 110.1311 107.9255 120.9608 120.1343 118.9038 119.2194 121.9067 118.8485 120.122 119.6248 120.2408 120.4008 120.1552 119.4277 121.6207 119.0446 119.3347 121.3006 119.2023 119.4926 120.7779 119.4248 119.7973 120.4685 119.5973 119.9343 117.6463 120.9265 121.4219 120.0334 119.8944 120.071 120.3526 119.7242 119.923 111.5283 111.174 111.4543 107.5956 107.853 107.0207 119.5176 120.2316 120.2505 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 11 11 12 12 10 10 10 12 12 12 10 10 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 35 35 36 36 3 3 37 37 38 38 3 3 15 15 3 3 14 14 11 11 19 19 11 11 18 18 12 12 39 39 12 12 40 40 14 14 41 41 15 15 42 42 13 13 43 43 13 13 44 44 16 16 16 17 17 17 18 18 45 45 19 19 46 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 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 1 9 1 9 13 37 38 13 37 38 14 15 14 15 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 1 3 1 3 1 3 18 19 18 19 18 19 16 39 16 39 17 40 17 40 21 43 21 43 22 44 22 44 20 41 20 41 20 42 20 42 17 23 17 23 16 23 16 23 24 45 24 45 24 46 24 46 47 48 49 47 48 49 22 50 22 50 21 50 21 58.7864 -180.009 -62.6229 -175.5089 -54.3043 63.0819 -58.7479 62.8075 179.7679 176.089 -62.3556 54.6048 171.7309 -69.4618 49.6378 -62.8522 55.9552 175.0548 177.7908 -2.2936 -1.2476 178.668 -78.4052 160.9563 44.6659 100.6494 -19.9891 -136.2795 46.0637 -134.3208 -132.9932 46.6223 -56.4187 -178.6795 64.0465 -176.363 61.3763 -55.8978 66.0047 -56.256 -173.5301 56.4725 -64.1593 178.6976 -65.6518 173.7164 56.5733 176.8715 56.2397 -60.9034 54.0754 -65.9449 176.5641 175.4847 55.4644 -62.0267 -66.0441 173.9356 56.4445 -54.1704 65.8481 -176.6115 66.0469 -173.9347 -56.3943 -175.5024 -55.4839 62.0565 113.3538 -66.5641 -9.4931 170.589 -125.4783 54.6038 148.7319 -33.1276 -91.2621 86.8784 26.7333 -155.1262 179.1848 -2.092 -0.4353 178.2879 -178.7326 2.7468 0.8907 -177.6298 177.744 -2.2302 -0.4538 179.572 -177.9077 2.0574 0.2394 -179.7955 -0.1635 179.9169 -178.8787 1.2017 -0.7632 -179.9971 177.7681 -1.4659 0.3027 179.473 -179.778 -0.6076 0.1595 -179.0065 179.3913 0.2253 0.3524 179.9691 -179.6735 -0.0568 0.0758 179.959 -179.8892 -0.006 172.3202 -67.5938 51.7143 -8.541 111.5449 -129.147 -0.0308 179.782 -179.6468 0.166 -0.1816 -179.9943 179.9354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364630 0.000000 2.282569 3.124882 0.000000 4.680709 1.502834 4.427383 0.000000 3.426273 1.502656 3.804764 2.477089 0.000000 5.826544 2.483734 5.386920 1.537781 2.930037 0.000000 4.861849 2.484381 4.882786 2.930190 1.536655 2.512036 0.000000 5.903949 2.933114 5.835027 2.532552 2.532916 1.533723 1.533531 0.000000 2.390500 1.496648 2.533071 2.452782 2.465449 3.811129 3.819526 4.332067 0.000000 1.221253 2.485923 1.405286 3.807968 2.996962 4.960251 4.360634 5.273725 1.530310 0.000000 3.640629 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1.114325 2.123487 3.954420 4.596959 4.295637 5.013072 5.732948 6.375106 6.958604 4.843409 4.759229 7.261522 5.715091 5.638886 8.721835 6.072866 3.124316 2.657989 2.550292 2.985179 4.931142 4.776518 4.718832 4.840074 4.586328 5.714877 0.000000 3.182053 2.112838 2.775430 2.598357 3.409628 4.028522 4.607848 4.893467 1.106325 2.181061 2.726946 4.168377 2.661683 4.803385 5.234823 6.207005 6.549016 3.060792 3.298215 6.990810 3.934280 4.116594 8.498036 4.393914 2.292632 2.976249 3.729307 3.692247 4.674317 4.212918 4.794518 5.518864 5.176845 5.892300 1.797017 0.000000 4.435077 3.957098 2.103549 4.954543 4.778434 5.514417 5.350611 6.154114 3.921972 3.377349 1.103692 2.560342 2.153709 3.843969 2.551128 4.770987 3.815494 3.051635 3.054809 4.790127 4.310303 4.311289 6.193269 4.823765 4.768331 5.903147 5.745000 4.458503 6.417365 4.914681 4.720938 6.174215 6.974971 6.752934 4.997906 3.828584 0.000000 3.929964 2.281463 2.113655 3.170673 3.333639 3.798727 3.937873 4.538214 2.572171 2.695241 1.105482 3.325671 2.174499 4.560754 3.734311 5.758649 5.137162 2.662695 3.444902 6.028711 4.062786 4.611269 7.512915 4.863130 3.064269 4.145437 4.272869 3.355130 4.706016 3.344262 3.508747 4.898823 5.302529 5.241562 3.681989 2.541614 1.786415 0.000000 2.475234 5.347633 2.720571 6.612098 5.731485 7.811305 7.058526 8.121998 4.217610 2.830869 3.987975 2.176525 4.343893 1.092389 3.431364 2.174039 3.908373 5.719809 3.794361 3.455466 6.485965 4.868224 4.730384 6.131312 6.621152 6.950553 6.071037 5.027064 8.723819 7.797404 7.004300 7.539983 8.454876 9.053845 4.510540 4.439225 4.383412 4.791877 0.000000 4.510363 4.868007 2.711940 6.155653 5.079944 6.563045 5.533947 6.729319 4.922277 3.902107 2.842449 2.182547 4.144918 3.438414 1.095800 3.904891 2.171664 5.181323 4.718738 3.450008 6.433319 6.065992 4.730897 6.814126 6.299177 7.018626 6.047740 4.364792 7.603444 6.021807 4.818233 6.032907 7.539205 7.237703 5.847244 5.246761 2.143308 3.295937 4.343490 0.000000 4.620987 7.541969 4.658669 8.903976 7.719607 9.960634 8.885227 10.130143 6.589108 5.097516 5.800458 3.437481 6.257061 2.165028 3.906625 1.097092 3.424327 7.669759 5.591621 2.178540 8.398451 6.552039 2.759755 7.913338 8.957377 9.312292 8.125706 6.825050 10.942231 9.828084 8.679991 9.212504 10.535325 10.965876 6.914609 6.857837 5.776455 6.699157 2.491278 5.001880 0.000000 5.966766 7.210585 4.651574 8.569559 7.254501 9.015683 7.736808 9.056448 7.059626 5.761731 5.075664 3.441000 6.110226 3.912691 2.169906 3.425478 1.096635 7.265888 6.243296 2.176869 8.344345 7.470298 2.769337 8.438304 8.718261 9.362879 8.114060 6.360674 10.071306 8.488287 7.042525 8.035843 9.820602 9.527041 7.851841 7.401510 4.323456 5.721935 5.004887 2.485861 4.337782 0.000000 5.849134 3.809395 4.086509 3.770178 5.187818 4.275513 5.597090 5.576707 3.985326 4.591076 2.731265 5.236607 2.178585 6.287578 5.657269 7.472163 6.954483 1.098056 3.436293 7.791617 2.178361 3.916345 9.225356 3.442457 2.976993 4.715450 5.956214 5.539290 4.713316 3.687193 5.221807 6.682885 6.308754 6.149386 4.947679 3.270431 3.165443 2.423184 6.366567 5.225164 8.327204 7.481464 0.000000 4.033935 5.139141 2.679576 6.036241 6.150452 7.195928 7.293665 7.999307 4.123119 3.393497 2.789284 2.874512 2.177857 2.954129 3.868027 3.972580 4.687566 3.435044 1.095384 4.758621 3.920625 2.177440 6.080122 3.443954 5.599691 6.610789 6.713570 5.815449 7.949443 6.952410 7.057765 8.101387 8.509264 8.864867 4.804741 3.661369 3.171984 3.793204 2.823369 4.379024 4.510162 5.604979 4.342465 0.000000 7.457845 5.872312 5.904909 5.552715 7.347702 6.212263 7.899036 7.671337 5.656664 6.313237 4.720804 6.936536 3.451376 7.674570 7.517807 8.810347 8.673965 2.177739 3.921262 9.288748 1.096036 3.438929 10.644466 2.180363 4.499848 6.217079 7.925253 7.745870 6.323920 5.795515 7.650356 8.996714 8.237901 8.262535 6.385618 4.638277 5.141769 4.749527 7.554983 7.284719 9.489886 9.262564 2.505167 5.016644 0.000000 6.130740 6.805931 5.029298 7.279836 8.051557 8.488091 9.176130 9.574967 5.748205 5.497274 4.751148 5.376011 3.446936 5.293625 6.279702 6.123801 6.986178 3.914304 2.175697 6.939865 3.437842 1.096013 8.069142 2.179166 6.534054 7.748831 8.503672 7.940773 8.995931 8.264350 9.001393 10.091507 10.019756 10.439894 6.268279 4.915280 5.143883 5.571501 4.943093 6.701659 6.401248 7.823743 5.012348 2.503064 4.346520 0.000000 7.163922 9.159166 6.324693 10.570491 9.171547 11.187843 9.835606 11.209980 8.736144 7.276615 6.994532 4.901445 7.792865 4.646860 4.082512 3.472336 2.673602 9.062871 7.534236 2.180548 9.965762 8.598289 1.103666 9.760897 10.692107 11.256524 9.886263 8.192784 12.247570 10.747003 9.257465 10.054754 11.876869 11.757646 9.373515 9.060904 6.367125 7.793241 5.607834 4.758453 3.824792 2.425318 9.470732 6.676735 10.959874 8.658106 0.000000 6.549548 9.075800 6.314115 10.537316 8.950495 11.290567 9.780121 11.206212 8.498760 6.967253 7.307663 4.886842 8.124346 4.248913 4.466810 2.933252 3.240818 9.492659 7.763756 2.178582 10.404009 8.853011 1.106911 10.121051 10.745648 11.069506 9.492183 7.910998 12.360704 11.017766 9.382511 9.901428 11.728651 11.850467 8.944386 8.936356 6.921623 8.085418 5.018069 5.338419 2.918167 3.453011 9.951478 6.781586 11.451459 8.833126 1.783799 0.000000 6.927928 9.347958 6.323273 10.735318 9.502147 11.568253 10.398771 11.716909 8.651937 7.159866 7.116024 4.899315 7.646317 4.185760 4.550923 2.833305 3.343085 8.980982 7.077717 2.181311 9.711447 7.982636 1.105880 9.267467 10.761056 11.329904 10.107404 8.553379 12.591946 11.217775 9.945229 10.694154 12.296956 12.393960 9.184949 8.874778 6.668087 8.048246 4.924771 5.468706 2.726381 3.619024 9.571294 6.103329 10.759892 7.833453 1.785893 1.779005 0.000000 7.577591 7.107754 6.266574 7.095671 8.550380 8.101044 9.435141 9.451135 6.378294 6.673548 5.471763 6.997379 3.942323 7.296307 7.769106 8.279602 8.694130 3.443125 3.446211 8.951036 2.181840 2.182455 10.169752 1.095740 6.104556 7.594770 9.021720 8.737926 8.336269 7.816006 9.251914 10.475826 9.916990 10.201014 6.948854 5.322416 5.895884 5.937651 7.007646 7.874741 8.715413 9.410537 4.348729 4.349010 2.514942 2.513250 10.624607 10.989235 10.037213 0.000000 0.2759595 0.1622279 0.1165240 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= 281 281 281 282 282 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 19306 NPrTT= 97602 LenC2= 16636 LenP2D= 51255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 279 280 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.741166447936 -998.747123650258 -0.005957202322 -999.024333305304 -0.277209655046 -998.988893020327 0.035440284977 -999.181420042051 -0.192527021724 -999.199971553800 -0.018551511748 -999.201167510240 -0.001195956441 -999.201436560268 -0.000269050028 -999.201451364839 -0.000014804571 -999.201578235072 -0.000126870233 -999.201578342377 -0.000000107305 -999.201579044915 -0.000000702538 -999.201579288426 -0.000000243510 -999.201579334781 -0.000000046356 -999.201579338562 -0.000000003780 -999.201579338980 -0.000000000418 -999.201579339017 -0.000000000037 -999.201579339008 0.000000000009 -999.201579339 18 9.947436860207e+02 -6.392908661153e+03 2.364273605135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33371653e-01 -7.15853575e-01 -8.26979833e-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 49 50 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000922467 0.046072164 0.053574962 -0.007245857 -0.006539029 0.014220772 0.000739338 -0.002848342 -0.012454478 0.007032911 0.000970255 -0.010310551 0.010602846 0.003981917 -0.009383979 -0.001696815 -0.006398782 -0.001941712 -0.000127355 0.006778034 -0.000867454 -0.005126693 0.001219925 -0.004041426 0.002457380 -0.007691798 -0.009166800 0.003764336 -0.035987714 -0.036294231 -0.011160223 0.005214322 -0.010853819 -0.012931344 -0.006298154 0.002322275 -0.006525219 0.006421764 -0.006256883 -0.003998213 -0.004586794 0.007831087 -0.004449420 -0.003393770 -0.002343380 0.001152328 0.000364651 0.002703812 0.001581908 0.001604533 -0.003796534 -0.003105067 -0.000493450 -0.002143096 0.005461403 0.005934571 0.002856962 0.005946225 0.003900930 -0.001550564 -0.005386890 -0.009333229 -0.002645318 0.008968855 0.000025406 0.004770282 0.008590303 0.007593849 -0.000113511 0.003000175 -0.009824902 0.002254131 -0.000574597 0.002484842 0.001392441 -0.001787887 0.002048982 0.004573720 -0.001826066 -0.003598915 0.003824730 -0.003328386 -0.004013967 0.000348216 -0.001181302 -0.001573807 0.000814103 0.001254086 0.000845640 0.001176378 0.000808519 -0.001477331 0.000923830 -0.000646664 0.001055206 0.001374719 0.000140234 -0.000424969 0.002559658 -0.000514695 0.000108824 -0.000948584 -0.000489075 0.003743811 -0.002116639 -0.002895933 0.004644727 -0.002430473 -0.001931732 0.000571717 0.008768010 0.007926527 -0.001103046 0.006027009 0.000332576 -0.000850637 -0.000904805 -0.002997377 -0.000346027 -0.003285484 0.003195013 0.000922075 0.003804465 0.002106286 0.002663471 -0.003884032 -0.004507015 0.001577124 -0.002748398 0.001418636 0.002600214 0.000618532 -0.002769598 -0.004318168 -0.000870290 0.004181180 -0.000692416 0.002137566 -0.000062062 0.000725986 -0.004463529 0.000331472 0.004028366 0.002794805 0.003709976 -0.001393928 0.002800535 0.001640507 -0.004914130 0.001342969 0.053574962 0.008459044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.212126950487 -999.212147888525 -0.000020938039 -999.212147819174 0.000000069351 -999.212147992286 -0.000000173112 -999.212148011386 -0.000000019100 -999.212148015134 -0.000000003748 -999.212148015765 -0.000000000631 -999.212148015784 -0.000000000020 -999.212148015836 -0.000000000051 -999.212148016 9 9.939756919737e+02 -6.357847352163e+03 2.347131993946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85918 0.97186 0.86586 1.23909 1.06936 1.06906 0.41686 0.32063 0.30000 1.15943 0.83084 0.83026 0.77218 0.97197 0.90600 1.12101 0.15878 0.04556 0.30878 1.15920 0.83100 0.81451 0.75585 1.02127 1.03696 1.01696 0.21385 0.25282 0.15051 1.17435 0.81419 0.73126 0.62934 0.86410 0.85122 0.90811 0.11189 0.12585 0.14506 1.17433 0.81419 0.73065 0.63880 0.90350 0.82104 0.90489 0.14355 0.08991 0.13630 1.17429 0.81422 0.72357 0.62455 0.89290 0.88419 0.88182 0.12508 0.12834 0.14617 1.17429 0.81423 0.72371 0.62433 0.88184 0.89316 0.88557 0.10328 0.15313 0.14347 1.17430 0.81428 0.72398 0.61498 0.88163 0.85365 0.91864 0.14846 0.05841 0.21162 1.17430 0.81404 0.72834 0.68609 0.84909 0.92311 0.87797 0.10310 0.15684 0.15672 1.17455 0.81395 0.78786 0.28330 0.83802 0.82259 0.81077 0.13678 0.11926 0.10612 1.17425 0.81405 0.72470 0.74476 0.99091 0.83192 0.83597 0.23282 0.08610 0.13684 1.17438 0.81405 0.76042 0.33553 0.80678 0.82189 0.94221 -0.01711 0.02795 -0.16359 1.17442 0.81398 0.75843 0.37691 0.85376 0.89851 0.82381 -0.08444 -0.14035 0.04300 1.17438 0.81401 0.75522 0.52867 0.85129 0.83754 0.92671 0.08835 0.19250 0.17393 1.17436 0.81404 0.75017 0.54361 0.87707 0.83139 0.91371 0.16598 0.17408 0.15140 1.17438 0.81403 0.74986 0.56669 0.86868 0.83061 0.91469 0.18115 0.15174 0.11558 1.17440 0.81404 0.75124 0.54999 0.85966 0.83458 0.91676 0.15060 0.21058 0.15405 1.17438 0.81406 0.75054 0.55541 0.87051 0.91456 0.82955 0.22799 0.05190 0.23545 1.17438 0.81400 0.75130 0.56436 0.85191 0.93576 0.82705 0.15315 0.11650 0.19080 1.17442 0.81406 0.75783 0.39362 0.84832 0.81937 0.90315 -0.00942 0.06419 -0.21492 1.17442 0.81415 0.75543 0.52319 0.85539 0.92808 0.81917 0.09700 0.09664 0.16164 1.17442 0.81413 0.75551 0.52851 0.86523 0.91316 0.82370 0.18522 -0.03258 0.20380 1.17420 0.81432 0.72336 0.73026 0.89397 0.90351 0.93328 0.18209 0.19816 0.25649 1.17442 0.81417 0.75487 0.53772 0.85222 0.93355 0.81706 0.09435 0.11849 0.14777 0.51776 0.26623 0.51054 0.30796 0.51029 0.30919 0.51713 0.24084 0.51367 0.29135 0.51249 0.28870 0.51241 0.28728 0.51344 0.28847 0.51292 0.29455 0.51554 0.26938 0.50770 0.25839 0.51106 0.24346 0.51251 0.24588 0.50331 0.20538 0.51248 0.21571 0.51606 0.25227 0.51583 0.25528 0.51665 0.25411 0.51557 0.25351 0.51522 0.22874 0.51621 0.25692 0.51595 0.25674 0.51137 0.26586 0.50723 0.25824 0.50843 0.26391 0.51584 0.25522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244411 -0.104818 -0.252924 -0.355367 -0.357149 -0.395141 -0.397006 -0.399960 -0.469594 0.106797 -0.572311 0.497480 0.481962 -0.342603 -0.395805 -0.367425 -0.415898 -0.424364 -0.379213 0.449382 -0.225115 -0.231101 -0.809627 -0.244620 0.216010 0.181497 0.180525 0.242038 0.194980 0.198811 0.200309 0.198091 0.192536 0.215076 0.233910 0.245488 0.241611 0.291303 0.271811 0.231666 0.228890 0.229243 0.230921 0.256033 0.226872 0.227310 0.222770 0.234522 0.227664 0.228945 0.00000 -1.12343819e-01 -6.78184222e-01 -1.00041013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2855 -1.7238 -2.5428 3.0852 -127.7942 -135.9305 -147.5165 7.6437 6.0655 -7.1308 9.2862 1.1499 -10.4362 7.6437 6.0655 -7.1308 18.9785 -25.8190 -130.8772 41.0290 33.0550 -9.2537 22.5353 -0.9887 -49.5767 -7.2281 -6914.1788 -4652.2106 -1137.1017 -565.8149 -182.2272 -661.8511 -147.2966 -218.5855 -188.1627 -1842.7021 -1317.4885 -1031.0762 -58.5972 -26.7476 -186.5599 0 -999.212148 4.743E-9 2.869E-5 6.9040769,0.8549479,-7.7590248,5.6828945,4.509562,-5.3015483 C01 [X(C21H26N2O1)] -0.1123438 -0.6781842 -1.0004101 @ 0.000001557 0.000117212 0.000095485 0.000002610 0.000008591 -0.000001601 -0.000023065 0.000019314 0.000107626 -0.000007938 0.000032922 0.000005906 0.000000050 -0.000040822 -0.000014053 0.000006272 -0.000031120 -0.000016129 0.000000107 0.000027761 -0.000016155 -0.000036619 0.000001213 0.000008448 0.000033155 0.000012082 0.000096285 -0.000008903 -0.000119480 -0.000182137 0.000028595 -0.000012892 -0.000029786 -0.000018530 -0.000002901 -0.000073485 -0.000000209 -0.000008454 0.000016641 0.000005034 0.000012577 -0.000024839 -0.000024256 -0.000016221 0.000027998 -0.000012668 0.000003159 0.000022944 0.000037013 0.000017235 -0.000002862 0.000005029 0.000002225 0.000002461 0.000012314 -0.000004118 0.000006723 -0.000020274 -0.000006112 -0.000011681 0.000008274 -0.000020725 0.000020619 -0.000001286 0.000010987 0.000005518 0.000025423 0.000032595 -0.000024303 -0.000008969 -0.000009715 -0.000002007 -0.000001405 -0.000006971 0.000005702 -0.000000758 -0.000012780 0.000000747 -0.000000654 0.000010582 0.000003824 0.000004308 0.000003966 0.000008881 -0.000000748 -0.000000719 0.000004626 -0.000004753 -0.000002932 0.000006104 -0.000004397 -0.000008834 0.000002763 -0.000002737 -0.000011441 -0.000007607 0.000010161 -0.000005921 -0.000006556 0.000007999 -0.000010387 0.000001512 0.000014978 -0.000007093 -0.000025618 -0.000003709 -0.000008028 0.000007119 -0.000012300 0.000010398 -0.000012666 0.000003502 0.000028242 -0.000015434 -0.000002361 0.000005867 0.000005602 0.000005079 -0.000001575 0.000001053 -0.000007303 0.000008086 -0.000010664 -0.000006212 -0.000007042 -0.000000230 0.000009658 -0.000007226 0.000008786 -0.000002553 -0.000009910 -0.000002761 0.000007981 0.000003337 0.000011247 -0.000000833 0.000003121 0.000003696 -0.000012939 0.000001604 0.000011292 0.000000412 -0.000016718 -0.000005541 -0.000007722 0.000008099 -0.000021237 0.000004589 0.000008962 0.000007747 296.2374999999998 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213889 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20947.inp" -scrdir="/scratch/" chk=000213889-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000071 0.083997 0.024482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.474903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.5275111078 292 680 292 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450420 0.000000 2.345497 3.126451 0.000000 4.742066 1.489462 4.431060 0.000000 3.523812 1.490071 3.761386 2.463009 0.000000 5.927170 2.498183 5.401130 1.541588 2.936795 0.000000 4.976328 2.496646 4.849288 2.933922 1.541613 2.533405 0.000000 6.010503 2.946383 5.826821 2.540710 2.542031 1.545796 1.545578 0.000000 2.436976 1.487347 2.517290 2.453994 2.468769 3.823348 3.831891 4.352135 0.000000 1.269298 2.530600 1.403326 3.841886 3.030763 5.018863 4.409556 5.330643 1.541110 0.000000 3.692370 3.088447 1.489610 4.081543 4.084112 4.868915 4.869609 5.587345 2.876044 2.514791 0.000000 2.829318 4.466871 1.449938 5.836540 4.832288 6.719256 5.840627 6.996428 3.868547 2.477199 2.530004 0.000000 4.420557 3.854667 2.537334 4.468079 5.126380 5.422888 5.990757 6.435016 3.333221 3.281850 1.530317 3.486372 0.000000 2.888324 5.428452 2.496094 6.779330 5.743144 7.823450 6.917026 8.080290 4.531198 3.043470 3.706971 1.418463 4.305757 0.000000 4.038971 5.164012 2.483435 6.528368 5.384996 7.145517 6.085283 7.322870 4.909428 3.644535 3.047896 1.415682 4.185093 2.440775 0.000000 4.114536 6.738398 3.781845 8.124949 6.929198 9.094998 8.011699 9.267788 5.916248 4.405058 4.874777 2.449609 5.480673 1.408358 2.809592 0.000000 4.992856 6.535167 3.778929 7.923897 6.645579 8.528476 7.318445 8.626928 6.214999 4.844001 4.400526 2.454037 5.387626 2.816137 1.412303 2.426784 0.000000 5.538459 4.147597 3.779975 4.294006 5.562845 5.077789 6.215552 6.332389 3.920061 4.335747 2.543828 4.841988 1.417973 5.719585 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3.880010 4.072874 5.098891 4.940602 4.571569 6.030521 5.743142 5.787662 5.935330 6.407003 7.074006 7.192329 7.785124 7.696683 4.220678 3.754251 1.788182 0.000000 6.843669 3.448052 6.364541 2.174667 3.933474 1.107014 3.502538 2.196980 4.621874 5.942725 5.752546 7.723669 6.104436 8.797234 8.187442 10.098352 9.580698 5.550388 7.336247 10.480546 6.389831 7.988465 11.962772 7.576907 2.526314 2.481304 4.171737 4.978075 0.000000 6.157661 2.771802 5.208931 2.170407 3.355014 1.107807 2.819400 2.181607 4.113116 5.121832 4.440668 6.462606 5.034971 7.681066 6.718761 8.896752 8.090985 4.614652 6.387992 9.108201 5.706904 7.215455 10.558588 6.930404 2.485570 3.093777 4.052253 4.172532 1.787129 0.000000 5.200599 2.770221 4.604465 3.352755 2.169970 2.820694 1.107553 2.182478 4.120990 4.495359 4.441173 5.495076 5.669109 6.707427 5.517105 7.728117 6.735401 5.895508 6.884900 7.770715 7.238194 8.063053 9.111845 8.222904 4.167285 4.051375 3.096504 2.487587 3.843088 2.654811 0.000000 5.385392 3.446140 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5.013072 5.732949 6.375106 6.958604 4.843409 4.759230 7.261522 5.715091 5.638887 8.721836 6.072866 3.124316 2.657989 2.550291 2.985179 4.931142 4.776517 4.718831 4.840073 4.586328 5.714877 0.000000 3.182052 2.112839 2.775430 2.598358 3.409628 4.028523 4.607848 4.893468 1.106326 2.181061 2.726947 4.168377 2.661683 4.803385 5.234824 6.207005 6.549016 3.060792 3.298215 6.990810 3.934280 4.116594 8.498036 4.393914 2.292632 2.976250 3.729308 3.692248 4.674318 4.212918 4.794519 5.518864 5.176846 5.892301 1.797017 0.000000 4.435077 3.957098 2.103549 4.954544 4.778435 5.514418 5.350611 6.154114 3.921972 3.377350 1.103693 2.560342 2.153709 3.843968 2.551128 4.770987 3.815494 3.051635 3.054810 4.790127 4.310303 4.311289 6.193268 4.823765 4.768331 5.903147 5.745000 4.458503 6.417365 4.914681 4.720938 6.174216 6.974971 6.752934 4.997907 3.828585 0.000000 3.929964 2.281463 2.113655 3.170672 3.333639 3.798727 3.937873 4.538214 2.572170 2.695241 1.105482 3.325672 2.174499 4.560754 3.734312 5.758649 5.137163 2.662695 3.444902 6.028712 4.062786 4.611269 7.512915 4.863130 3.064268 4.145436 4.272868 3.355129 4.706016 3.344261 3.508747 4.898823 5.302528 5.241562 3.681989 2.541614 1.786416 0.000000 2.475234 5.347634 2.720571 6.612098 5.731485 7.811305 7.058526 8.121997 4.217610 2.830869 3.987975 2.176525 4.343894 1.092389 3.431364 2.174038 3.908372 5.719809 3.794362 3.455465 6.485966 4.868224 4.730384 6.131312 6.621152 6.950553 6.071036 5.027064 8.723819 7.797404 7.004299 7.539982 8.454876 9.053845 4.510541 4.439225 4.383412 4.791877 0.000000 4.510362 4.868007 2.711940 6.155653 5.079944 6.563046 5.533947 6.729318 4.922277 3.902107 2.842448 2.182546 4.144918 3.438413 1.095799 3.904891 2.171664 5.181323 4.718738 3.450008 6.433319 6.065992 4.730896 6.814126 6.299177 7.018626 6.047739 4.364791 7.603444 6.021807 4.818233 6.032907 7.539205 7.237703 5.847244 5.246761 2.143307 3.295937 4.343489 0.000000 4.620987 7.541969 4.658669 8.903976 7.719607 9.960635 8.885227 10.130143 6.589108 5.097516 5.800458 3.437481 6.257062 2.165028 3.906625 1.097092 3.424327 7.669760 5.591622 2.178539 8.398452 6.552039 2.759756 7.913338 8.957377 9.312292 8.125705 6.825049 10.942231 9.828083 8.679991 9.212504 10.535325 10.965876 6.914609 6.857837 5.776455 6.699157 2.491277 5.001880 0.000000 5.966766 7.210585 4.651574 8.569559 7.254501 9.015683 7.736808 9.056448 7.059626 5.761731 5.075664 3.441000 6.110226 3.912690 2.169906 3.425478 1.096635 7.265888 6.243296 2.176869 8.344345 7.470298 2.769337 8.438303 8.718261 9.362879 8.114060 6.360674 10.071306 8.488287 7.042525 8.035843 9.820602 9.527041 7.851841 7.401510 4.323456 5.721935 5.004886 2.485861 4.337782 0.000000 5.849134 3.809395 4.086508 3.770178 5.187818 4.275514 5.597089 5.576706 3.985326 4.591076 2.731265 5.236608 2.178585 6.287578 5.657269 7.472163 6.954483 1.098056 3.436294 7.791617 2.178362 3.916345 9.225356 3.442457 2.976992 4.715450 5.956214 5.539289 4.713315 3.687193 5.221807 6.682885 6.308754 6.149386 4.947678 3.270431 3.165443 2.423184 6.366567 5.225164 8.327204 7.481464 0.000000 4.033935 5.139141 2.679576 6.036241 6.150452 7.195928 7.293665 7.999307 4.123119 3.393498 2.789284 2.874512 2.177858 2.954130 3.868027 3.972580 4.687566 3.435044 1.095384 4.758621 3.920625 2.177439 6.080122 3.443953 5.599690 6.610789 6.713569 5.815449 7.949443 6.952409 7.057764 8.101387 8.509264 8.864867 4.804741 3.661368 3.171984 3.793203 2.823370 4.379024 4.510162 5.604978 4.342465 0.000000 7.457844 5.872312 5.904908 5.552715 7.347702 6.212263 7.899035 7.671337 5.656663 6.313237 4.720804 6.936535 3.451375 7.674570 7.517807 8.810347 8.673965 2.177738 3.921261 9.288748 1.096035 3.438928 10.644466 2.180363 4.499847 6.217079 7.925253 7.745869 6.323920 5.795515 7.650356 8.996714 8.237901 8.262535 6.385618 4.638276 5.141769 4.749526 7.554983 7.284719 9.489886 9.262564 2.505167 5.016644 0.000000 6.130740 6.805931 5.029298 7.279836 8.051558 8.488091 9.176130 9.574967 5.748205 5.497274 4.751148 5.376012 3.446937 5.293626 6.279703 6.123802 6.986178 3.914303 2.175697 6.939865 3.437842 1.096013 8.069143 2.179166 6.534054 7.748831 8.503672 7.940773 8.995931 8.264350 9.001393 10.091508 10.019756 10.439894 6.268279 4.915279 5.143884 5.571502 4.943094 6.701659 6.401248 7.823743 5.012349 2.503064 4.346520 0.000000 7.163923 9.159166 6.324693 10.570491 9.171548 11.187844 9.835606 11.209979 8.736145 7.276615 6.994532 4.901445 7.792865 4.646860 4.082512 3.472336 2.673602 9.062871 7.534236 2.180548 9.965763 8.598289 1.103665 9.760897 10.692107 11.256525 9.886262 8.192784 12.247570 10.747003 9.257465 10.054754 11.876869 11.757647 9.373515 9.060905 6.367125 7.793242 5.607833 4.758454 3.824792 2.425318 9.470732 6.676735 10.959874 8.658106 0.000000 6.549549 9.075800 6.314116 10.537316 8.950495 11.290568 9.780121 11.206212 8.498761 6.967253 7.307663 4.886842 8.124347 4.248913 4.466810 2.933252 3.240817 9.492659 7.763756 2.178582 10.404009 8.853011 1.106911 10.121051 10.745648 11.069506 9.492183 7.910998 12.360704 11.017765 9.382511 9.901428 11.728651 11.850467 8.944387 8.936356 6.921623 8.085419 5.018069 5.338419 2.918168 3.453011 9.951478 6.781586 11.451459 8.833126 1.783798 0.000000 6.927928 9.347958 6.323273 10.735318 9.502147 11.568254 10.398772 11.716909 8.651937 7.159866 7.116024 4.899315 7.646318 4.185760 4.550924 2.833305 3.343085 8.980982 7.077717 2.181311 9.711447 7.982635 1.105881 9.267466 10.761056 11.329904 10.107404 8.553379 12.591946 11.217775 9.945229 10.694154 12.296956 12.393960 9.184950 8.874778 6.668087 8.048247 4.924770 5.468706 2.726381 3.619024 9.571294 6.103329 10.759891 7.833453 1.785893 1.779006 0.000000 7.577591 7.107754 6.266574 7.095671 8.550380 8.101044 9.435140 9.451135 6.378294 6.673549 5.471764 6.997379 3.942323 7.296307 7.769106 8.279602 8.694130 3.443124 3.446210 8.951036 2.181840 2.182455 10.169752 1.095740 6.104555 7.594770 9.021720 8.737926 8.336269 7.816006 9.251913 10.475825 9.916989 10.201014 6.948853 5.322415 5.895884 5.937650 7.007646 7.874741 8.715413 9.410536 4.348729 4.349010 2.514942 2.513249 10.624607 10.989235 10.037213 0.000000 C21H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,8,21,22,6,7,18,19,16,17,14,15,4,5,11,9,20,13,12,10,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:50O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s3;s11;s12;s12;s14;s15;s13;s13;s16s17;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759595 0.1622279 0.1165240 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= 19306 NPrTT= 97602 LenC2= 16636 LenP2D= 51255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.764994878923 -998.719483724389 0.045511154534 -999.013817556289 -0.294333831900 -999.023038909905 -0.009221353616 -999.175414419449 -0.152375509544 -999.210246927956 -0.034832508507 -999.211316637475 -0.001069709519 -999.211722052833 -0.000405415358 -999.211739381024 -0.000017328191 -999.212134203973 -0.000394822948 -999.212142126914 -0.000007922941 -999.212139241680 0.000002885234 -999.212143139914 -0.000003898234 -999.212143232576 -0.000000092662 -999.212143240929 -0.000000008353 -999.212143241343 -0.000000000414 -999.212143241476 -0.000000000134 -999.212143241541 -0.000000000065 -999.212143242 18 9.939756146464e+02 -6.357846994094e+03 2.347131725098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.39D+02 8.22D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.04D+02 1.77D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.29D-01 4.55D-02. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 9.83D-05 5.29D-04. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.33D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.33D-12 8.49D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.29D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 690 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.738 22.202 232.125 -11.040 12.254 192.945 475.587 43.956 378.225 -39.319 24.699 405.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9694.600S 2017-11-26T01:59:58.000+01:00 -18.72595 -14.03601 -13.99490 -9.99269 -9.94284 -9.93340 -9.92286 -9.91937 -9.91834 -9.91236 -9.91231 -9.90996 -9.90855 -9.90818 -9.90801 -9.90550 -9.90504 -9.90244 -9.90012 -9.89951 -9.89322 -9.89162 -9.89034 -9.88967 -0.94074 -0.85847 -0.84246 -0.78014 -0.77086 -0.72217 -0.70534 -0.69002 -0.67880 -0.67617 -0.67331 -0.64863 -0.62874 -0.61112 -0.56299 -0.56023 -0.55216 -0.54867 -0.53620 -0.53117 -0.49625 -0.49132 -0.46809 -0.45054 -0.44555 -0.43125 -0.41850 -0.41527 -0.40865 -0.40509 -0.40271 -0.39396 -0.38761 -0.38271 -0.38071 -0.37389 -0.37078 -0.36991 -0.36578 -0.35811 -0.35326 -0.34617 -0.34003 -0.33959 -0.32885 -0.31913 -0.31708 -0.31311 -0.30897 -0.30305 -0.30220 -0.29987 -0.29622 -0.28213 -0.27384 -0.27207 -0.23624 -0.22892 -0.22549 -0.22161 -0.19434 -0.18668 -0.17072 -0.04814 -0.04262 -0.03849 -0.03336 -0.01237 0.07507 0.07803 0.08534 0.08968 0.09129 0.09658 0.10081 0.10445 0.10599 0.10957 0.11289 0.12013 0.12644 0.12819 0.13027 0.13594 0.13818 0.14301 0.14553 0.15031 0.15242 0.15626 0.15918 0.16167 0.16814 0.17093 0.17826 0.18172 0.18686 0.18916 0.19393 0.19624 0.19864 0.20022 0.20361 0.20722 0.21033 0.21300 0.21928 0.22486 0.23422 0.23743 0.24510 0.24654 0.25232 0.25907 0.26510 0.27170 0.28104 0.28414 0.28963 0.29100 0.29430 0.29841 0.30149 0.30581 0.31549 0.32198 0.32797 0.33500 0.33813 0.34368 0.34432 0.34795 0.35479 0.35706 0.36134 0.36364 0.36690 0.37220 0.37882 0.38071 0.38925 0.39379 0.39622 0.40049 0.40481 0.40804 0.41496 0.41770 0.42629 0.42815 0.42937 0.43468 0.43810 0.44460 0.45190 0.45351 0.46467 0.47428 0.47998 0.48384 0.48753 0.49572 0.50668 0.50832 0.51383 0.51848 0.53367 0.54255 0.55099 0.55313 0.56326 0.60662 0.61539 0.61966 0.63488 0.63620 0.64399 0.64907 0.66047 0.66815 0.67290 0.67746 0.71417 0.72268 0.74463 0.75549 0.76716 0.78122 0.78338 0.82355 0.84364 0.85267 0.88043 0.88568 0.89437 0.91029 0.91540 0.91760 0.93117 0.93427 0.94430 0.96741 0.97165 0.97743 0.98927 0.99705 0.99772 1.00834 1.02125 1.03042 1.03736 1.05772 1.06208 1.07182 1.08094 1.09316 1.10258 1.10740 1.11702 1.11972 1.13458 1.14913 1.17167 1.17558 1.18047 1.19560 1.20361 1.20690 1.24193 1.24466 1.25697 1.27495 1.31019 1.32739 1.36338 1.38756 1.41273 1.45328 1.45830 1.49551 1.51878 1.56542 1.61067 1.73269 22.31149 22.33170 22.46333 22.52193 22.54052 22.54664 22.55610 22.58385 22.58987 22.60139 22.61480 22.63240 22.64751 22.66136 22.66788 22.67540 22.68067 22.69805 22.71542 22.78161 22.78796 31.54469 31.55799 41.58293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244389 -0.104784 -0.252787 -0.355494 -0.356923 -0.395043 -0.397090 -0.400065 -0.469382 0.106719 -0.572516 0.497356 0.481935 -0.342712 -0.395724 -0.367469 -0.415876 -0.424356 -0.379286 0.449364 -0.225051 -0.231049 -0.809648 -0.244615 0.216030 0.181482 0.180472 0.241950 0.194976 0.198770 0.200323 0.198088 0.192588 0.215106 0.233875 0.245420 0.241663 0.291361 0.271791 0.231704 0.228919 0.229264 0.230938 0.256081 0.226843 0.227282 0.222787 0.234537 0.227673 0.228958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.244389 -0.104784 -0.252787 0.042018 0.065500 -0.001297 0.001321 0.007630 0.009912 0.106719 -0.039491 0.497356 0.481935 -0.070921 -0.164020 -0.138550 -0.186612 -0.193418 -0.123205 0.449364 0.001792 -0.003766 -0.124651 -0.015657 0.00000 4.82178246e-01 5.70058155e-01 -9.56988337e-01 2.96737511e+02 2.22018202e+01 2.32124647e+02 -1.10403109e+01 1.22536564e+01 1.92944801e+02 -5.9070 -0.0003 0.0005 0.0006 3.8479 7.8080 23.7608 24.8193 26.8000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6354 24.7827 26.7042 28.3716 40.4980 48.3098 55.9157 64.9292 95.7181 106.7353 150.5617 162.2773 182.7820 214.2342 238.1702 258.6329 283.9496 298.3639 310.5763 330.7500 373.4747 386.7696 400.9772 402.7983 407.8650 413.4814 444.2519 446.6127 461.3117 492.7721 518.3826 535.5131 577.9213 615.0571 623.2376 636.2566 683.6617 692.9379 707.0383 721.5668 745.8227 772.0570 794.1073 798.4006 803.6519 821.2311 832.9134 850.8002 852.8227 855.2111 868.4378 902.3434 918.2072 940.8650 956.2136 963.5706 977.7950 980.1728 985.8188 989.3156 993.8174 995.9527 1008.0102 1022.4813 1028.0590 1046.7821 1046.9685 1077.1362 1083.1999 1100.5105 1104.3639 1120.8619 1129.6571 1148.0667 1151.7375 1172.2389 1180.4083 1188.0104 1191.9241 1202.7183 1224.3168 1229.2495 1235.3567 1257.5708 1265.8709 1274.8171 1291.8007 1303.7179 1312.0294 1327.2216 1334.8467 1340.6083 1348.5882 1355.5787 1362.9384 1367.3577 1376.6519 1387.4562 1392.0682 1397.6902 1411.2704 1440.4247 1452.1507 1458.8043 1459.4380 1467.6376 1469.9392 1470.9427 1474.9251 1475.3959 1481.5015 1487.2752 1505.7952 1576.9364 1588.6470 1594.0179 1613.7006 1623.8530 2839.6454 2853.5833 2920.3947 2970.0047 2975.5072 2981.4115 2985.1624 2989.7975 3016.1788 3027.9405 3034.9428 3043.2887 3044.3277 3053.6335 3053.8341 3057.9583 3083.2313 3109.0441 3120.6786 3123.7365 3125.3973 3137.1823 3145.5284 3149.6228 3163.5519 3181.8042 1.4219 2.0971 4.1247 4.1232 3.6013 3.3681 3.9197 5.3705 4.0363 4.9203 3.2749 4.6314 4.2947 4.5559 1.9179 3.1405 3.9142 2.4916 3.2111 2.7967 2.5504 2.2410 2.8811 2.8335 3.2518 2.9950 3.7922 3.2991 3.2340 2.8494 3.0603 2.1927 4.4172 6.3363 3.9573 6.7274 4.6834 4.0651 2.0750 2.4357 1.8264 3.9184 4.4211 4.2638 1.5232 1.5973 1.2739 2.6802 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