Gaussian 09 GINC-KIMIK2021 CBGUSER 000127940 EM64L-G09RevD.01 3-Jul-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 326.2435999999998 0 1 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7433.inp" -scrdir="/scratch/" chk=000127940.chk nprocshared=4 mem=7GB #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 000127940 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26 9 43 23 6 8 33 15 20 42 23 50 51 7 12 27 10 28 29 9 30 31 11 32 18 34 35 14 16 36 37 38 14 15 19 39 17 17 40 23 21 22 20 41 44 24 45 25 46 26 47 26 48 49 1.4334 0.9724 1.2449 1.4549 1.4611 1.0196 1.3767 1.3693 1.0105 1.393 1.0153 1.0116 1.5401 1.529 1.0967 1.5362 1.098 1.0984 1.5411 1.0971 1.0956 1.4929 1.0973 1.508 1.0975 1.0983 1.3996 1.3934 1.0944 1.0966 1.0961 1.4092 1.3966 1.4229 1.086 1.3993 1.3978 1.0844 1.4518 1.3868 1.3868 1.3759 1.0814 1.0808 1.3949 1.0832 1.3949 1.0863 1.3947 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 15 15 20 23 23 50 3 3 3 7 7 12 6 6 6 10 10 28 3 3 3 9 9 30 1 1 1 8 8 11 7 7 7 18 18 34 9 9 14 6 6 6 36 36 37 14 14 15 11 11 13 4 4 13 11 11 17 15 15 16 10 10 21 13 13 20 4 4 19 18 18 24 18 18 25 2 2 5 21 21 26 22 22 26 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 8 33 33 20 42 42 50 51 51 7 12 27 12 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 11 32 11 32 32 18 34 35 34 35 35 14 16 16 36 37 38 37 38 38 15 19 19 13 39 39 13 17 17 17 40 40 16 23 23 21 22 22 20 41 41 19 44 44 24 45 45 25 46 46 5 17 17 26 47 47 26 48 48 25 49 49 107.4849 110.7864 110.3358 109.7307 110.1751 125.0045 124.8204 119.2664 125.9502 114.7833 110.9216 109.5331 110.0596 110.4219 108.0865 107.754 114.9625 108.9316 109.3035 109.0488 107.9295 106.3168 111.5193 110.9443 111.8053 110.5615 105.674 106.087 109.399 109.0025 106.4194 112.1987 109.0317 110.6177 113.8791 110.6315 108.5357 109.6806 108.8911 104.805 119.4903 119.7331 120.7766 112.6005 110.1717 112.0352 105.8461 108.8155 107.041 118.7662 134.1633 107.0706 119.1982 121.3461 119.4519 107.1116 130.2235 122.6649 121.0486 116.7621 122.1893 117.5455 121.7835 120.671 119.4047 119.42 121.1753 107.7196 126.8619 125.4185 107.9231 120.6118 131.4651 119.4102 121.2762 119.3069 119.4083 121.1496 119.442 120.6599 121.5124 117.8215 120.0016 119.9889 120.0093 120.0014 120.0059 119.9927 120.0033 119.9961 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 8 8 8 33 33 33 6 6 6 33 33 33 20 20 42 42 15 15 42 42 50 50 51 51 3 3 3 12 12 12 27 27 27 3 3 3 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 8 8 32 32 7 7 34 34 35 35 9 9 16 16 9 9 14 14 15 15 19 19 14 14 19 19 14 14 15 15 4 4 13 13 11 11 40 40 15 15 16 16 10 10 22 22 10 10 21 21 13 13 41 41 18 18 45 45 18 18 46 46 21 21 47 47 22 22 48 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 23 23 23 23 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 11 32 7 12 27 7 12 27 9 30 31 9 30 31 13 17 13 17 19 44 19 44 2 17 2 17 10 28 29 10 28 29 10 28 29 36 37 38 36 37 38 36 37 38 18 34 35 18 34 35 18 34 35 1 11 32 1 11 32 1 11 32 14 16 14 16 14 16 21 22 21 22 21 22 13 39 13 39 17 40 17 40 11 39 11 39 4 17 4 17 20 41 20 41 16 23 16 23 15 23 15 23 2 5 2 5 24 45 24 45 25 46 25 46 4 44 4 44 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 -58.2308 178.7503 59.4267 -177.6939 60.1656 -58.1281 60.5845 -61.5561 -179.8497 179.5694 55.848 -62.3614 -58.3546 177.924 59.7147 -0.0046 179.9867 179.9847 -0.024 -0.0054 179.9689 -179.9948 -0.0204 -0.4384 -179.5515 179.7028 0.5897 55.3732 178.0744 -66.1501 176.9943 -60.3046 55.4709 -65.367 57.3341 173.1096 -73.9801 168.1142 49.0692 163.581 45.6753 -73.3697 45.7379 -72.1678 168.7872 62.7836 -61.2875 -175.7576 -59.8546 176.0743 61.6042 -174.9492 60.9797 -53.4904 179.0309 -59.8688 63.0242 -57.0313 64.069 -173.038 57.3392 178.4395 -58.6675 63.6029 -116.353 -57.7252 122.3188 -179.7188 0.3253 -89.978 89.9947 34.6043 -145.423 148.7607 -31.2666 -179.9612 -0.6672 -0.0057 179.2883 179.9815 -0.0926 0.0261 179.952 -0.0223 -179.3297 179.9926 0.6851 -179.9765 0.0315 0.0124 -179.9797 179.9706 0.0576 -0.0158 -179.9287 179.9983 0.0541 -0.0116 -179.9558 -0.0174 179.9275 -179.9392 0.0057 0.8405 179.9456 -179.1019 0.0031 179.9893 -0.9596 0.0172 179.0682 -179.9858 -0.1222 -0.0136 179.8499 0.0131 -179.9574 179.9276 -0.0429 -0.0179 179.8087 -179.0878 0.7388 0.0109 179.9713 -179.855 0.1053 0.0155 179.9669 -179.8111 0.1404 -0.0119 -179.9634 -179.9723 0.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18457 LenP2D= 56680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.11D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00225 0.00265 0.00305 0.00508 0.00547 0.00724 0.00863 0.01185 0.01328 0.01640 0.01668 0.01746 0.01790 0.01882 0.01937 0.01983 0.02009 0.02030 0.02060 0.02095 0.02108 0.02135 0.02151 0.02158 0.02158 0.02161 0.02173 0.02196 0.02211 0.02245 0.02280 0.02288 0.02490 0.03341 0.03762 0.04004 0.04358 0.04727 0.04853 0.04940 0.05079 0.05326 0.05476 0.05503 0.05541 0.05584 0.06092 0.07206 0.08138 0.08555 0.09176 0.09347 0.12397 0.12647 0.12856 0.13282 0.14109 0.15807 0.15909 0.15962 0.15997 0.16000 0.16000 0.16000 0.16002 0.16010 0.16018 0.16023 0.16044 0.16055 0.16124 0.16167 0.17794 0.18436 0.20384 0.20744 0.22006 0.22007 0.22115 0.22336 0.23237 0.23510 0.23517 0.24018 0.24336 0.24608 0.24835 0.24955 0.25301 0.25738 0.26569 0.28441 0.28911 0.29682 0.30018 0.31613 0.33214 0.33485 0.33865 0.33906 0.33941 0.33992 0.34019 0.34050 0.34107 0.34135 0.34218 0.34329 0.34717 0.35175 0.35243 0.35275 0.35281 0.35294 0.35381 0.35617 0.35849 0.35915 0.37550 0.38021 0.38986 0.39323 0.39808 0.40627 0.42202 0.42909 0.43050 0.44060 0.44501 0.44983 0.45192 0.45621 0.45721 0.45899 0.46226 0.46498 0.46608 0.46654 0.47228 0.47959 0.48794 0.49959 0.52319 0.52703 0.57087 0.82983 RFO step: Lambda=-4.86637370D-08. 1 2 3 0.00153283 0.00000173 0.00000000 0.00000088 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 2.78987 1.87417 2.42339 2.81429 2.78041 1.94774 2.62265 2.64475 1.93853 2.61393 1.92522 1.92103 2.92494 2.93286 2.09353 2.93837 2.09353 2.10049 2.94495 2.08939 2.12062 2.87227 2.10465 2.87900 2.08739 2.09369 2.67111 2.68651 2.08952 2.08997 2.09395 2.67501 2.72491 2.73845 2.06795 2.68467 2.67840 2.07292 2.81903 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0.00004 0.00002 0.00037 0.00049 0.00049 0.00061 -0.00034 -0.00047 -0.00089 -0.00102 -0.00249 -0.00270 -0.00236 -0.00257 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00006 0.00007 0.00009 0.00000 -0.00008 0.00001 -0.00007 -0.00004 -0.00013 -0.00003 -0.00012 -0.00006 -0.00003 -0.00008 -0.00004 0.00005 0.00002 0.00014 0.00011 0.00000 0.00003 -0.00003 -0.00001 2.78987 1.87417 2.42335 2.81422 2.78023 1.94769 2.62264 2.64475 1.93850 2.61396 1.92523 1.92103 2.92498 2.93288 2.09352 2.93838 2.09352 2.10048 2.94504 2.08939 2.12065 2.87218 2.10465 2.87899 2.08739 2.09367 2.67110 2.68650 2.08952 2.08997 2.09394 2.67499 2.72492 2.73844 2.06796 2.68465 2.67841 2.07292 2.81906 2.68183 2.68349 2.63858 2.05664 2.05685 2.67225 2.07127 2.67021 2.07503 2.67199 2.07187 2.67434 2.07197 2.07128 1.89743 2.04018 1.93929 1.95889 1.90444 2.09914 2.27950 2.05202 2.14705 2.08356 1.91013 1.98249 1.85427 1.93706 1.88233 1.89312 1.98807 1.89501 1.90005 1.91051 1.90633 1.85951 1.95097 1.89609 1.97906 1.88968 1.87932 1.86500 1.90361 1.87242 1.91686 1.97209 1.88695 1.91173 1.97344 1.88514 1.89014 1.91482 1.91556 1.88231 2.09208 2.08754 2.10278 1.94156 1.93667 1.93497 1.87959 1.88659 1.88212 2.07487 2.34760 1.86072 2.08402 2.07904 2.11974 1.88184 2.25999 2.14135 2.13223 2.04905 2.10189 2.03110 2.06480 2.18728 2.11081 2.10638 2.06586 1.86814 2.21567 2.19936 1.90964 2.11006 2.26348 2.11042 2.08174 2.09099 2.11090 2.08415 2.08809 2.09456 2.12024 2.06837 2.09698 2.08619 2.09999 2.09650 2.09306 2.09360 2.08571 2.09949 2.09796 -0.84126 -2.98294 1.22375 -2.90515 1.20251 -0.87720 1.09875 -1.07678 3.12670 2.74966 0.66554 -1.40514 -1.26342 2.93565 0.86498 0.00126 3.14022 -3.12681 0.01215 -0.00092 -3.13955 3.12529 -0.01334 -0.00267 -3.13835 3.10254 -0.03314 1.10969 -3.03995 -1.02218 -2.97175 -0.83821 1.17956 -0.90036 1.23318 -3.03223 -0.95687 -3.04909 1.14305 -3.11783 1.07314 -1.01791 1.10049 -0.99173 -3.08277 1.15989 -0.96239 -2.99656 -0.96510 -3.08738 1.16164 -2.99489 1.16601 -0.86815 2.98519 -1.21726 0.90152 -1.21010 0.87063 2.98942 0.80046 2.88119 -1.28321 0.65207 -2.53183 -1.44659 1.65269 2.73187 -0.45204 -1.77033 1.35316 0.33515 -2.82454 2.40045 -0.75925 3.09552 -0.07516 -0.00339 3.10911 -3.09167 0.05341 0.00735 -3.13075 0.00037 -3.11143 3.13873 0.02693 3.13807 -0.00111 -0.00112 -3.14030 -3.13808 -0.00255 0.00056 3.13608 -3.13395 0.01104 0.00466 -3.13353 -0.00774 3.13019 3.13026 -0.01500 -0.06179 3.07380 3.08353 -0.06407 3.12364 -0.02662 -0.00026 3.13267 -3.12172 0.03042 0.00223 -3.12882 0.00020 3.13849 -3.13540 0.00289 -0.00233 3.13114 -3.13522 -0.00174 -0.00160 -3.13520 3.12942 -0.00418 0.00297 3.13726 -3.13044 0.00386 -0.00102 -3.13533 3.13257 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.008744 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373477e-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 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26 9 43 23 6 8 33 15 20 42 23 50 51 7 12 27 10 28 29 9 30 31 11 32 18 34 35 14 16 36 37 38 14 15 19 39 17 17 40 23 21 22 20 41 44 24 45 25 46 26 47 26 48 49 1.4763 0.9918 1.2824 1.4893 1.4713 1.0307 1.3878 1.3995 1.0258 1.3832 1.0188 1.0166 1.5478 1.552 1.1079 1.5549 1.1078 1.1115 1.5584 1.1057 1.1222 1.5199 1.1137 1.5235 1.1046 1.1079 1.4135 1.4216 1.1057 1.106 1.1081 1.4156 1.442 1.4491 1.0943 1.4207 1.4173 1.0969 1.4918 1.4192 1.42 1.3963 1.0883 1.0884 1.4141 1.0961 1.413 1.0981 1.414 1.0964 1.4152 1.0964 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 8 15 15 20 23 23 50 3 3 3 7 7 12 6 6 6 10 10 28 3 3 3 9 9 30 1 1 1 8 8 11 7 7 7 18 18 34 9 9 14 6 6 6 36 36 37 14 14 15 11 11 13 4 4 13 11 11 17 15 15 16 10 10 21 13 13 20 4 4 19 18 18 24 18 18 25 2 2 5 21 21 26 22 22 26 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 8 33 33 20 42 42 50 51 51 7 12 27 12 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 11 32 11 32 32 18 34 35 34 35 35 14 16 16 36 37 38 37 38 38 15 19 19 13 39 39 13 17 17 17 40 40 16 23 23 21 22 22 20 41 41 19 44 44 24 45 45 25 46 46 5 17 17 26 47 47 26 48 48 25 49 49 108.7125 116.8765 111.1054 112.2313 109.1162 120.2631 130.6158 117.5704 123.0191 119.3811 109.4418 113.587 106.2374 110.9894 107.8472 108.4719 113.9077 108.5747 108.8717 109.4596 109.2248 106.5408 111.7723 108.6321 113.3894 108.2767 107.6863 106.8604 109.0748 107.2803 109.8236 112.9927 108.1143 109.5337 113.0688 108.0144 108.2969 109.7087 109.7554 107.8459 119.871 119.6034 120.4806 111.2457 110.9624 110.8636 107.6914 108.0942 107.8386 118.8823 134.5074 106.6101 119.4045 119.12 121.4541 107.8223 129.4877 122.6898 122.1685 117.3981 120.4332 116.3729 118.303 125.3238 120.9385 120.6881 118.3655 107.0374 126.9478 126.0138 109.414 120.8983 129.6874 120.9176 119.2725 119.808 120.9454 119.4131 119.6387 120.008 121.4786 118.5126 120.1478 119.5318 120.3188 120.1204 119.9231 119.955 119.503 120.2918 120.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 8 8 8 33 33 33 6 6 6 33 33 33 20 20 42 42 15 15 42 42 50 50 51 51 3 3 3 12 12 12 27 27 27 3 3 3 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 8 8 32 32 7 7 34 34 35 35 9 9 16 16 9 9 14 14 15 15 19 19 14 14 19 19 14 14 15 15 4 4 13 13 11 11 40 40 15 15 16 16 10 10 22 22 10 10 21 21 13 13 41 41 18 18 45 45 18 18 46 46 21 21 47 47 22 22 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 23 23 23 23 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 11 32 7 12 27 7 12 27 9 30 31 9 30 31 13 17 13 17 19 44 19 44 2 17 2 17 10 28 29 10 28 29 10 28 29 36 37 38 36 37 38 36 37 38 18 34 35 18 34 35 18 34 35 1 11 32 1 11 32 1 11 32 14 16 14 16 14 16 21 22 21 22 21 22 13 39 13 39 17 40 17 40 11 39 11 39 4 17 4 17 20 41 20 41 16 23 16 23 15 23 15 23 2 5 2 5 24 45 24 45 25 46 25 46 4 44 4 44 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 -48.1742 -170.8861 70.1429 -166.4799 68.8676 -50.2922 62.9573 -61.6952 179.1451 157.6027 38.1937 -80.4469 -72.362 168.229 49.5883 0.0686 179.9116 -179.2061 0.6369 -0.0505 -179.8847 179.1242 -0.71 -0.1326 -179.8057 177.8774 -1.7957 63.5846 -174.1797 -58.5677 -170.2646 -48.0289 67.5831 -51.5766 70.6591 -173.7289 -54.8274 -174.7024 65.4903 -178.6424 61.4826 -58.3247 63.047 -56.828 -176.6353 66.4125 -55.1847 -171.7325 -55.3349 -176.9321 66.5201 -171.6299 66.773 -49.7748 171.0391 -69.7415 51.6555 -69.3425 49.8769 171.2739 45.8664 165.0858 -73.5173 37.2956 -145.132 -82.9554 94.617 156.4532 -25.9745 -101.4863 77.4746 19.1519 -161.8872 137.4812 -43.5579 177.3411 -4.3152 -0.2097 178.134 -177.1343 3.0349 0.423 -179.4078 0.0282 -178.2756 179.8513 1.5475 179.808 -0.0481 -0.0604 -179.9164 -179.8085 -0.1553 0.0299 179.683 -179.5834 0.6042 0.239 -179.5734 -0.4242 179.3732 179.4015 -0.801 -3.3978 176.2703 176.8083 -3.5236 178.9705 -1.5253 -0.014 179.4902 -178.8636 1.74 0.1235 -179.2729 0.0114 179.8265 -179.6459 0.1692 -0.1314 179.4083 -179.6329 -0.0932 -0.0881 -179.6321 179.307 -0.237 0.1671 179.7507 -179.3689 0.2147 -0.0587 -179.6427 179.4852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2435999999998 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2385933 0.1463189 0.1174283 -10.00136 -9.95065 -9.93138 -9.92557 -9.92074 -9.91735 -9.91055 -9.90354 -9.90006 -9.89953 -9.89662 -9.89185 -9.88933 -9.88846 -9.88733 -9.88653 -9.88599 -9.88239 -9.88037 -9.87966 -9.87873 -0.95788 -0.94818 -0.90764 -0.84500 -0.82449 -0.78188 -0.77549 -0.72399 -0.71975 -0.70418 -0.68100 -0.66611 -0.66188 -0.64129 -0.63855 -0.60210 -0.58173 -0.56635 -0.54711 -0.53937 -0.53635 -0.53218 -0.51995 -0.50621 -0.50448 -0.47142 -0.46091 -0.44980 -0.44759 -0.44079 -0.43089 -0.42270 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-0.01713 0.03328 -0.02585 0.02663 -0.02392 -0.01213 -0.01164 -0.03272 -0.03861 -0.00411 -0.04477 -0.09578 0.03150 0.02344 -0.02744 0.00866 0.04514 0.01358 0.00262 -0.00007 -0.00168 -0.01869 -0.02013 0.03295 0.04053 0.04053 0.02042 -0.04282 -0.01788 0.01130 -0.00119 0.01701 -0.01814 0.03431 0.01250 0.01802 0.04436 -0.09514 -0.01254 -0.06455 0.01739 0.10773 0.05647 0.09387 -0.01391 -0.05924 0.02245 0.00719 -0.00001 0.07723 -0.04637 -0.00662 -0.03456 -0.04278 0.01194 0.09778 0.02508 0.00204 0.02305 -0.01195 -0.02065 -0.02612 -0.04154 0.02415 -0.00448 -0.06048 -0.14279 0.01857 -0.20132 -0.03878 0.05373 -0.04712 0.01964 0.03451 0.00613 0.00600 -0.01838 -0.00125 -0.00514 -0.01584 0.02397 -0.03436 -0.04943 0.01926 0.00428 -0.00350 -0.00977 -0.01258 -0.06718 0.03945 -0.10849 0.07988 0.04872 0.05030 -0.02323 -0.09494 0.05387 -0.16208 0.01953 0.02848 0.10309 -0.04964 0.14151 0.15963 0.08968 0.20297 0.18344 0.24178 0.28711 0.06162 0.42782 0.07000 -0.29060 -0.32484 0.29043 -0.34025 0.10368 -0.04838 0.14510 0.16956 0.35208 0.43724 -0.26465 -0.03556 -0.00403 0.40916 -0.16465 0.07654 0.19496 0.13010 0.12524 -0.21680 0.01388 -0.25229 0.10307 -0.02233 -0.40544 -0.02614 0.12411 0.07787 0.09988 -0.23431 -0.10647 0.01830 0.22608 0.15599 -0.02633 0.01663 -0.03832 0.08057 -0.00765 0.02696 0.20298 0.00956 0.00315 0.00009 -0.00070 0.00024 0.00337 0.00393 -0.00575 -0.00127 0.00209 0.00532 -0.00556 -0.00126 -0.00218 0.00002 -0.00008 -0.00076 0.00122 0.00670 -0.00086 -0.00081 -0.00501 -0.00353 -0.00340 0.00035 0.00047 0.00603 0.00000 0.00000 -0.00002 0.00054 -0.00014 -0.00019 0.00023 -0.00163 -0.00037 -0.00006 0.00028 0.00026 -0.00135 0.00186 -0.00039 -0.00022 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00022 -0.00007 0.00000 -0.00006 0.00070 -0.00203 -0.00034 -0.00079 -0.00493 0.00283 0.00017 0.00529 -0.00487 -0.00500 -0.00078 0.00020 -0.00002 -0.00252 -0.00063 -0.01214 0.01540 0.01482 0.02576 0.02157 0.06299 -0.01658 0.00236 0.02106 0.10128 0.03805 -0.05198 -0.00632 -0.02213 -0.00414 0.00064 0.00699 -0.00897 -0.00430 -0.03996 0.02234 -0.02528 -0.01424 0.00370 0.00944 -0.00899 0.03122 0.04857 0.01249 0.05638 0.04880 0.00286 -0.01371 0.00541 0.00686 0.01507 0.06256 -0.01102 0.00300 0.00306 0.00304 0.00063 0.00116 0.00097 0.00129 -0.00120 0.00254 0.00117 -0.02950 0.08628 -0.03009 -0.00143 -0.00114 0.00068 0.00108 -0.00180 0.00423 0.00361 0.56513 -1.02032 -0.16062 -0.22714 -0.16064 -0.10216 0.20885 -0.51123 0.03191 0.56297 -0.12439 -0.02157 0.51744 0.25363 0.35003 -0.21889 0.21184 0.44461 -0.39364 0.14238 0.06638 -0.02394 0.21238 -0.15233 -0.15167 0.14426 0.05900 -0.23419 0.00736 -0.22846 -0.23574 -0.12388 -0.18328 0.23938 0.08836 -0.29080 -0.25005 0.07219 -0.21437 -0.25282 0.17332 -0.10187 -0.95576 0.15799 0.40959 -0.21286 -0.07499 0.42393 0.00361 -0.18215 -0.10889 -0.02992 -0.22569 -0.07185 0.47203 0.32424 0.44691 0.14943 -0.85532 -0.11403 0.09873 -0.07245 0.28500 -0.02142 -0.01641 0.06951 -0.01556 0.26021 -0.36524 0.14325 -0.35293 -0.03750 0.54911 0.36854 0.26067 -0.04000 -0.21758 0.16802 -0.11084 0.38158 0.04205 0.28830 -0.04172 0.09917 -0.29529 0.08113 0.61770 -0.08134 -0.14069 0.27763 0.37020 0.09433 -0.17968 -0.03428 0.38595 -0.19051 -0.22453 -0.39922 0.07310 -0.56438 -0.19093 0.13530 0.02276 0.02795 0.04021 -0.15402 0.02924 -0.05484 0.34418 0.00865 -0.40621 0.38800 -0.15124 -0.04548 0.32400 -0.14639 0.16014 0.28490 0.64346 0.77475 -0.42597 0.63112 -0.29936 -0.65585 0.01701 0.45872 1.14319 0.12499 1.12658 -0.32819 0.07255 -0.38079 0.19192 -0.21718 -0.40150 0.17116 -0.46770 -0.44164 -0.64005 -0.61086 -0.26078 -1.20494 -0.07141 -0.37600 0.71066 -0.80334 0.44310 0.02950 0.06726 -0.84973 0.37118 -0.12081 0.25304 0.66975 0.59342 -0.00752 -0.87670 0.40605 0.34061 -0.25449 0.09360 0.22699 0.04547 0.06712 0.79754 -0.23064 0.45391 0.67352 -0.19411 -0.23208 -0.12003 -0.11195 0.48640 0.48773 -0.19432 -0.46554 -0.50729 -0.10764 0.01625 0.34098 -0.08252 0.15837 0.08059 -0.08562 0.00190 0.01678 0.00015 0.01643 -0.02558 0.01239 -0.02106 0.03600 0.00642 -0.00982 -0.02586 0.02896 0.00777 0.02383 -0.00415 0.00478 0.01486 0.01327 -0.00085 0.05159 0.01296 0.09789 -0.02556 -0.00437 0.00623 0.00027 0.01711 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 2.0802 4.1329 1.1873 4.7768 -158.5482 -129.7987 -150.4244 -1.1693 -5.2390 13.8391 -12.2911 16.4584 -4.1673 -1.1693 -5.2390 13.8391 25.2658 -1.4942 19.4535 -35.9282 -3.8351 37.0581 -4.1773 9.8357 -20.9791 -43.8839 -7599.6645 -3646.7453 -1731.2122 -267.5383 49.0414 2.0734 -5.2655 -119.8423 74.0064 -1792.2178 -1513.2633 -914.2558 176.5525 -57.7421 -108.0473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181151 0.1704969 0.1345571 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= 301 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18734 LenP2D= 57772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 305 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1127.93554927447 -1128.11265333636 -0.177104061890 -1128.29252356217 -0.179870225805 -1126.97789821287 1.314625349294 -1128.30368922070 -1.325791007823 -1128.44545340777 -0.141764187072 -1128.44927504400 -0.003821636230 -1128.45004933942 -0.000774295422 -1128.45016564136 -0.000116301935 -1128.45017521407 -0.000009572717 -1128.45011151753 0.000063696543 -1128.45012229862 -0.000010781085 -1128.45011559435 0.000006704270 -1128.45012336044 -0.000007766097 -1128.45012366879 -0.000000308347 -1128.45012367124 -0.000000002447 -1128.45012367146 -0.000000000222 -1128.45012367155 -0.000000000086 -1128.45012367159 -0.000000000043 -1128.45012367 19 1.124576745415e+03 -7.267176521153e+03 2.695417008415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.18418463e-01 1.62600083e+00 4.67133393e-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 51 8 8 7 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 -0.015295831 -0.006650054 -0.023270213 -0.021779444 -0.040008353 0.012046755 -0.011466726 -0.014071351 -0.010700020 -0.016323524 -0.006420347 0.019594551 -0.004232382 0.001468277 0.006168468 0.014435007 0.004685157 0.012446885 -0.002730164 -0.000504975 -0.001012243 -0.014447121 0.003508069 0.004356962 0.012408626 -0.005787113 0.007705405 -0.003233157 -0.003379942 0.007412920 0.005773202 0.002923834 -0.011680471 0.020363620 0.004106208 -0.002980255 0.018085346 0.014797543 -0.018859419 -0.000449541 -0.006440949 -0.003856435 -0.016612441 -0.005997937 0.020748333 0.001404042 -0.000535425 -0.002109669 0.002029118 0.015019728 0.003095730 -0.007491750 0.024401166 0.021510683 0.014967656 -0.008797701 -0.023806633 0.001716948 -0.010581006 -0.007251401 -0.010857716 -0.005002975 -0.013246708 0.013731338 -0.007863671 0.000638484 0.004119688 0.029111739 0.009927902 -0.006992272 -0.002338236 -0.009309571 0.011525076 -0.006726928 0.000992197 0.003040532 -0.010301188 -0.009199272 -0.002921217 -0.006533647 -0.004451716 0.006032549 0.000025308 -0.001751426 -0.001399681 0.007101292 0.005155500 -0.000212471 -0.006599120 -0.001611717 0.005027405 0.013957467 -0.006172475 -0.000048021 0.002753306 0.014912434 -0.002908714 0.003944279 0.010220141 -0.005551111 0.003701685 -0.003095457 0.004901442 0.000060364 0.005778077 -0.002240480 0.002611410 -0.005324325 0.007367514 0.001271764 0.001052748 -0.003869416 0.004278722 0.004737738 0.003547749 0.003022425 -0.004645694 -0.002175970 0.004712476 0.004448890 0.002688237 -0.000453793 -0.004562602 -0.005860868 0.004043759 0.010238454 0.005926270 0.016064961 -0.007661345 0.000251363 -0.004746815 -0.002329542 -0.006084921 0.006551218 0.002077392 0.002849963 0.002636157 0.006288723 -0.004883763 -0.001817521 -0.004843831 0.005764134 -0.004311207 0.000593362 0.001455537 -0.005453810 -0.004317566 -0.003168195 -0.006744440 0.001399570 0.003824533 0.001310190 -0.005498298 0.040008353 0.009608532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.48157257527 -1128.48158301208 -0.000010436810 -1128.48158292964 0.000000082440 -1128.48158304864 -0.000000118999 -1128.48158305673 -0.000000008092 -1128.48158306022 -0.000000003493 -1128.48158306027 -0.000000000052 -1128.48158306033 -0.000000000051 -1128.48158306 8 1.122784884480e+03 -7.303521651646e+03 2.714742309997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762500 -18.732783 -14.028799 -14.021841 -13.986592 -10.007831 -9.957452 -9.934087 -9.929290 -9.929115 -9.928064 -9.918041 -9.909857 -9.906764 -9.902392 -9.901823 -9.900756 -9.896117 -9.894567 -9.894109 -9.893290 -9.892707 -9.888621 -9.888496 -9.887768 -9.885629 -0.942964 -0.930955 -0.890104 -0.829805 -0.827191 -0.770355 -0.765342 -0.719776 -0.712148 -0.696064 -0.676638 -0.660623 -0.654624 -0.637076 -0.633215 -0.590589 -0.579112 -0.564588 -0.540965 -0.535888 -0.533445 -0.528570 -0.513113 -0.504694 -0.501684 -0.469969 -0.456052 -0.446659 -0.442611 -0.433915 -0.425231 -0.415735 -0.407647 -0.399776 -0.392047 -0.387815 -0.384755 -0.380739 -0.379083 -0.366889 -0.363205 -0.359696 -0.356165 -0.354397 -0.351059 -0.347807 -0.342994 -0.334568 -0.331349 -0.313956 -0.312951 -0.307403 -0.304196 -0.296238 -0.291847 -0.290421 -0.281325 -0.276429 -0.273211 -0.245264 -0.229156 -0.224929 -0.213529 -0.208330 -0.206122 -0.197211 -0.183158 -0.174542 -0.071939 -0.026998 -0.024719 -0.013946 -0.001634 0.038382 0.042952 0.044575 0.058215 0.085714 0.088275 0.095539 0.097934 0.101098 0.105810 0.107960 0.115436 0.121157 0.124558 0.125652 0.132551 0.134574 0.135749 0.137090 0.141685 0.144109 0.148070 0.148546 0.157077 0.158434 0.161416 0.163520 0.172079 0.179877 0.183414 0.185682 0.191344 0.194425 0.197614 0.203571 0.205327 0.214564 0.216746 0.220361 0.227649 0.232275 0.233405 0.246977 0.252295 0.257960 0.262359 0.265520 0.268609 0.281832 0.287164 0.287473 0.295957 0.299824 0.303609 0.308300 0.315706 0.318164 0.325312 0.328734 0.333205 0.338653 0.344363 0.345943 0.350631 0.357507 0.361381 0.364388 0.368243 0.374984 0.377297 0.381859 0.385658 0.388243 0.390105 0.399633 0.402679 0.407434 0.409989 0.415653 0.419817 0.422549 0.429929 0.435277 0.437422 0.442604 0.447498 0.451036 0.456515 0.465726 0.474940 0.477129 0.481021 0.493069 0.503598 0.507809 0.513885 0.517000 0.526501 0.531214 0.540208 0.547432 0.555231 0.567799 0.573802 0.574945 0.580964 0.598918 0.611673 0.614606 0.625248 0.630405 0.635549 0.649201 0.653454 0.663810 0.666909 0.681504 0.690143 0.704118 0.725885 0.737913 0.746638 0.766969 0.771255 0.778169 0.785362 0.795099 0.799832 0.807277 0.819908 0.844943 0.849831 0.879408 0.883484 0.904673 0.915532 0.928244 0.934653 0.941383 0.945070 0.958174 0.962166 0.969133 0.987084 0.992638 1.002062 1.015205 1.015705 1.030842 1.045074 1.049049 1.050853 1.071140 1.083077 1.095898 1.097433 1.118945 1.121079 1.133733 1.140628 1.152931 1.163299 1.168940 1.174289 1.185196 1.203682 1.211274 1.243598 1.255921 1.265729 1.278559 1.304066 1.336790 1.347343 1.377825 1.385511 1.400383 1.408925 1.436136 1.467348 1.530337 1.546843 1.565996 1.709314 1.744301 22.299927 22.333759 22.494359 22.508338 22.528374 22.552176 22.565144 22.577594 22.606480 22.629242 22.637282 22.657731 22.660695 22.681582 22.697531 22.698285 22.708095 22.742693 22.769626 22.803213 22.817800 31.459357 31.517991 31.522651 41.521803 41.563485 29.118243 29.117980 22.044362 22.045687 22.048713 15.957677 15.958870 15.952027 15.956670 15.957899 15.960085 15.953129 15.953693 15.954247 15.952998 15.955700 15.953679 15.956030 15.957333 15.956201 15.954962 15.955706 15.956532 15.954960 15.954222 15.956492 2.437611 2.504364 1.836867 1.739561 2.139808 1.574282 1.474088 1.462908 1.650991 1.640655 1.572799 1.602472 1.672514 1.600422 1.572392 1.606699 1.552307 1.491891 1.559428 1.352101 1.461807 1.395688 1.560421 1.398695 1.400953 1.463260 1.459953 1.073356 1.381223 1.441364 1.250682 1.286651 1.312021 1.288182 1.306883 1.444455 1.315023 1.181303 1.192843 1.208752 1.235724 1.299289 1.346016 1.783942 1.319164 1.602423 1.351387 1.318471 1.397908 1.292674 1.297493 1.368398 1.399254 1.238395 1.226966 1.318999 1.756249 1.414746 1.496950 1.241638 1.999721 2.170055 1.133497 2.385866 1.203402 1.375085 1.426915 1.680045 1.666213 1.369403 1.401295 1.636737 1.833513 1.496889 1.351928 1.645617 1.294338 1.107472 1.172429 1.277906 1.389126 1.233558 1.456132 1.162652 1.310736 1.581137 1.306542 1.329401 1.225723 1.179702 1.107343 1.324866 1.298712 1.212875 1.390195 1.517625 1.266325 1.287024 1.391145 1.514824 1.717335 1.222141 1.414871 1.424335 1.394994 1.263561 1.520197 1.380623 1.294672 1.345720 1.651077 1.544750 1.275159 1.455424 1.180256 1.299262 1.511599 1.531806 1.330183 1.302401 1.439066 1.367319 1.560252 1.607279 1.529725 1.471620 1.402613 1.478368 1.657850 1.830715 1.516631 1.498704 1.588878 2.072492 1.955444 1.548967 1.913879 1.761119 2.057996 1.798398 1.933924 1.796993 1.628481 1.707666 1.634997 1.971982 1.764303 1.758869 1.783067 2.065987 1.753945 2.215649 2.294983 1.934570 2.298101 2.111367 2.046018 2.062490 2.240655 1.870368 2.162473 1.953194 2.161777 2.310850 2.819127 2.157996 1.938576 2.191267 2.007552 1.968254 1.865093 1.959384 2.071232 2.093771 2.009015 2.152077 1.912416 2.136019 2.405339 2.334931 2.178445 2.349288 2.400469 2.688019 2.551539 2.628637 2.742048 2.362825 2.115037 2.167432 2.450990 2.300127 2.355330 2.246374 2.550660 2.470067 2.654589 2.490727 2.381483 2.618545 2.716631 2.509342 2.765014 2.614708 2.561614 2.769343 2.692861 3.015070 2.866795 2.984381 2.937540 2.964780 2.801653 2.807912 2.861540 2.801552 2.914898 2.853426 2.877031 2.985448 2.824144 2.968609 2.778390 2.900281 2.869697 2.805988 2.674880 2.800453 2.890211 2.780764 2.801150 2.921774 2.724673 2.861821 2.721947 2.777992 2.670080 2.690780 2.777206 2.993354 2.762823 2.855796 3.005407 2.761977 2.946889 3.003049 2.994189 3.078917 3.000567 2.798027 2.963140 2.939406 3.144752 3.569330 3.134597 3.722617 5.098024 4.768360 57.411376 57.408151 57.402000 57.410907 57.408775 57.408563 57.412559 57.405211 57.404403 57.398982 57.402431 57.390104 57.388614 57.393451 57.396408 57.383379 57.399240 57.401382 57.395961 57.383333 57.385925 80.073745 80.072433 80.072949 105.848551 105.844396 1.122784884480D+03 PT16957.800S Mon Jul 3 12:54:39 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13232 0.85945 0.94412 0.91793 1.26739 1.08963 1.10029 0.47665 0.29633 0.34173 1.13242 0.85930 0.96398 0.85283 1.10165 1.08619 1.22215 0.37345 0.27470 0.43348 1.15934 0.83091 0.83436 0.78433 0.95943 1.17623 0.92458 0.14769 0.36609 0.08883 1.15909 0.83110 0.83352 0.69864 1.09638 0.99144 1.05838 0.33618 0.12178 0.22692 1.15910 0.83131 0.82276 0.73385 1.11813 0.98599 1.04425 0.43348 0.19307 0.32934 1.17431 0.81411 0.73272 0.52785 0.79147 0.89785 0.92206 -0.02419 0.08488 0.12516 1.17429 0.81411 0.72709 0.62074 0.90957 0.87764 0.87995 0.22851 0.09465 0.13587 1.17428 0.81413 0.73170 0.64085 0.87785 0.93311 0.84686 0.07026 0.20816 0.13571 1.17435 0.81388 0.73663 0.64853 0.89148 0.91569 0.78106 0.11596 0.20938 0.07712 1.17421 0.81414 0.72052 0.69201 0.93629 0.86441 0.89650 0.20836 0.07932 0.15882 1.17428 0.81388 0.75699 0.32979 0.84086 0.90271 0.89005 -0.01685 -0.22464 -0.20139 1.17422 0.81424 0.72528 0.68549 0.91995 0.88543 0.92184 0.24751 0.14269 0.22956 1.17424 0.81385 0.75530 0.38433 0.85269 0.93290 0.87995 0.04269 -0.08673 -0.08148 1.17432 0.81386 0.74945 0.57983 0.82993 0.91126 0.89029 0.23679 0.18298 0.24825 1.17422 0.81369 0.75777 0.36265 0.86619 0.84786 0.92482 0.14387 0.00652 0.10463 1.17430 0.81384 0.74561 0.60084 0.83865 0.92093 0.88845 0.25436 0.17348 0.24408 1.17419 0.81384 0.75073 0.38538 0.86353 0.92715 0.88374 0.11951 -0.27096 0.02762 1.17436 0.81391 0.75912 0.35562 0.89009 0.85494 0.86449 -0.14035 -0.00259 -0.05328 1.17423 0.81412 0.74033 0.52409 0.87223 0.88772 0.91184 0.23074 0.04692 0.22991 1.17434 0.81417 0.76287 0.44480 0.84541 0.94355 0.82346 0.17800 0.15571 0.10534 1.17433 0.81389 0.75480 0.54122 0.91258 0.86727 0.86431 0.21778 0.15625 0.09948 1.17434 0.81401 0.75145 0.52947 0.89609 0.86486 0.88100 0.16928 0.14550 0.22221 1.17449 0.81392 0.79294 0.19949 0.81156 0.84054 0.86137 0.15341 0.06353 0.14435 1.17438 0.81406 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0.83975 0.91331 0.88530 0.20462 -0.23073 -0.08697 1.17443 0.81396 0.75717 0.39528 0.86930 0.85940 0.84207 -0.13042 -0.03451 -0.02134 1.17429 0.81416 0.74014 0.54446 0.83377 0.87213 0.93589 0.25510 0.05000 0.20455 1.17440 0.81421 0.76219 0.45185 0.82776 0.94680 0.80733 0.23647 0.15883 0.04827 1.17440 0.81395 0.75416 0.56033 0.89228 0.87405 0.84393 0.20160 0.14047 0.12854 1.17439 0.81405 0.75040 0.55326 0.87791 0.87109 0.86303 0.16395 0.12262 0.22684 1.17456 0.81395 0.79073 0.23844 0.74961 0.83444 0.89370 0.15441 0.06608 0.12807 1.17442 0.81410 0.75532 0.52918 0.87800 0.86511 0.85898 0.08716 0.07499 0.19941 1.17442 0.81415 0.75511 0.52087 0.88438 0.87086 0.84733 0.16429 0.11131 0.09021 1.17442 0.81417 0.75382 0.53675 0.87051 0.88080 0.85210 0.05697 0.17658 0.13555 0.51671 0.24549 0.51347 0.27999 0.51349 0.29891 0.51336 0.24812 0.51339 0.31197 0.51790 0.28512 0.50672 0.26089 0.51192 0.25731 0.51296 0.28433 0.51206 0.26416 0.50956 0.26844 0.50981 0.29139 0.51135 0.20899 0.51845 0.28698 0.51274 0.22999 0.46938 0.16477 0.48969 0.17878 0.51328 0.23073 0.51421 0.22784 0.51691 0.25500 0.51495 0.25189 0.51674 0.26341 0.51634 0.25951 0.48771 0.17693 0.49423 0.18369 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 51 O O N 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 -0.463424 -0.329578 -0.308434 -0.383731 -0.635482 -0.046880 -0.427842 -0.415680 -0.260410 -0.552242 0.563352 -0.715610 0.310441 -0.569573 0.006319 -0.601274 0.316469 0.474650 -0.424491 -0.228114 -0.383718 -0.417528 0.156026 -0.236672 -0.232930 -0.251667 0.237806 0.206538 0.187601 0.238516 0.174639 0.196988 0.232394 0.230773 0.202704 0.223787 0.221997 0.198800 0.279658 0.194565 0.257274 0.365846 0.331528 0.255989 0.257950 0.228094 0.233156 0.219842 0.224143 0.335358 0.322078 0.00000 1.12420662e+00 1.58988577e+00 5.16507435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8574 4.0411 1.3128 5.1204 -162.2127 -134.7586 -143.7945 3.1723 -2.2780 12.5026 -15.2907 12.1633 3.1274 3.1723 -2.2780 12.5026 20.3553 7.6674 35.2024 -8.8522 -29.6342 25.4832 -15.2821 13.7165 -39.3294 -36.2473 -5792.8922 -3794.4036 -2146.7437 -399.9187 -311.3046 -274.8852 180.2055 -490.6923 233.7159 -1598.8088 -1362.3430 -1068.3797 150.3020 -105.2025 -115.8560 0 -1128.4815831 7.573E-9 1.562E-5 -11.368289,9.043144,2.325145,2.3585307,-1.6936489,9.2953552 C01 [X(C21H25N3O2)] 1.1242066 1.5898858 0.5165074 @ 0.000000391 0.000009695 0.000007726 -0.000000746 0.000027160 0.000002493 0.000001995 0.000051214 -0.000064486 0.000012702 0.000023414 0.000026562 -0.000001623 0.000005281 0.000015683 -0.000020825 -0.000036120 0.000037582 0.000015400 -0.000007398 0.000018542 0.000034824 -0.000035258 0.000082665 -0.000052136 -0.000008512 -0.000037277 -0.000003118 -0.000001289 0.000005443 0.000023612 0.000026278 0.000004475 0.000011449 0.000000139 -0.000007735 0.000008578 0.000014942 -0.000023787 0.000002354 -0.000014942 0.000006370 -0.000018760 -0.000020741 0.000014464 -0.000009659 0.000002180 -0.000001725 0.000003275 0.000011890 -0.000023222 -0.000016565 0.000010421 0.000005044 0.000009312 -0.000001400 -0.000014601 -0.000003581 -0.000003777 -0.000008411 -0.000004133 0.000003280 0.000011995 0.000012896 -0.000017319 0.000006206 -0.000009730 -0.000039499 0.000012142 0.000007451 -0.000007988 -0.000006496 0.000002558 -0.000000379 0.000008886 -0.000008451 -0.000007448 -0.000006338 -0.000000483 0.000007825 -0.000004959 -0.000001236 0.000005325 -0.000007676 -0.000000227 -0.000003539 -0.000002141 0.000000625 0.000007604 -0.000008784 -0.000001085 0.000007351 -0.000011227 0.000006872 -0.000004845 0.000003622 0.000000172 -0.000004081 -0.000016887 0.000000112 0.000002471 0.000001906 0.000001596 0.000002278 -0.000007190 0.000006603 -0.000005294 0.000008938 0.000004041 0.000005798 0.000008542 -0.000000445 -0.000001422 0.000003528 0.000002818 -0.000000870 -0.000005836 -0.000006902 0.000002278 -0.000006767 0.000000673 0.000003112 -0.000004924 -0.000009132 -0.000005645 -0.000019077 0.000004884 0.000001904 -0.000011006 0.000000844 0.000001989 0.000002988 0.000009109 -0.000003684 -0.000008576 -0.000005074 0.000000029 0.000006095 -0.000008280 -0.000000391 0.000006922 -0.000000940 -0.000001926 0.000003930 0.000000902 -0.000000902 0.000003297 -0.000005562 0.000005101 -0.000004091 0.000002645 -0.000004291 -0.000002831 326.2435999999998 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000127940 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22831.inp" -scrdir="/scratch/" chk=000127940-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 000127940 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000065 0.080713 0.024208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2337.5128627054 310 724 310 94 94 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 51 51 51 1.00e+00 60 F C21H25N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:12,26,24,25,21,22,7,10,19,20,14,16,8,6,18,13,11,17,9,15,23,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:51OO1NNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s1s8;s7;s9;s6;;s11s13;s4s13;s11;s15s16;s10;s13;s4s19;s18;s18;s2s5s17;s21;s22;s24s25;s6;s7;s7;s8;s8;s9;s3;s10;s10;s12;s12;s12;s14;s16;s19;s4;s1;s20;s21;s22;s24;s25;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181151 0.1704969 0.1345571 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= 21321 NPrTT= 108501 LenC2= 18734 LenP2D= 57772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 304 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1128.00364923732 -1128.16304305208 -0.159393814761 -1128.29785518561 -0.134812133529 -1127.22518356524 1.072671620370 -1128.37707697255 -1.151893407307 -1128.46925438318 -0.092177410635 -1128.48029685666 -0.011042473472 -1128.48119811990 -0.000901263239 -1128.48132423750 -0.000126117608 -1128.48134521154 -0.000020974040 -1128.48144901365 -0.000103802107 -1128.48145996956 -0.000010955911 -1128.48145072706 0.000009242507 -1128.48146215634 -0.000011429283 -1128.48146260211 -0.000000445775 -1128.48146260486 -0.000000002746 -1128.48146260495 -0.000000000088 -1128.48146260498 -0.000000000028 -1128.48146260508 -0.000000000106 -1128.48146261 19 1.122785576098e+03 -7.303522597233e+03 2.714742695824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 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= 780000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.11D+02 9.02D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.35D+02 2.12D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 5.09D-01 5.19D-02. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.83D-04 1.87D-03. 96 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 4.51D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.97D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.97D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 718 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.324 36.959 255.946 30.071 8.171 248.686 420.495 101.261 485.420 78.315 21.221 516.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13959S Mon Jul 3 13:53:56 2017 -18.76250 -18.73277 -14.02880 -14.02184 -13.98659 -10.00783 -9.95745 -9.93409 -9.92929 -9.92911 -9.92806 -9.91804 -9.90985 -9.90677 -9.90238 -9.90181 -9.90075 -9.89610 -9.89456 -9.89410 -9.89327 -9.89270 -9.88861 -9.88850 -9.88775 -9.88563 -0.94296 -0.93095 -0.89010 -0.82980 -0.82719 -0.77036 -0.76530 -0.71977 -0.71215 -0.69606 -0.67664 -0.66063 -0.65462 -0.63708 -0.63321 -0.59059 -0.57911 -0.56459 -0.54097 -0.53589 -0.53344 -0.52857 -0.51311 -0.50469 -0.50168 -0.46997 -0.45605 -0.44661 -0.44261 -0.43391 -0.42523 -0.41574 -0.40765 -0.39978 -0.39204 -0.38782 -0.38475 -0.38074 -0.37908 -0.36689 -0.36321 -0.35971 -0.35617 -0.35439 -0.35106 -0.34780 -0.34299 -0.33457 -0.33135 -0.31395 -0.31295 -0.30740 -0.30420 -0.29624 -0.29184 -0.29042 -0.28132 -0.27643 -0.27321 -0.24526 -0.22915 -0.22493 -0.21354 -0.20832 -0.20613 -0.19721 -0.18316 -0.17454 -0.07194 -0.02700 -0.02472 -0.01395 -0.00163 0.03838 0.04295 0.04458 0.05822 0.08573 0.08829 0.09554 0.09794 0.10111 0.10581 0.10798 0.11544 0.12116 0.12457 0.12566 0.13255 0.13458 0.13575 0.13710 0.14169 0.14412 0.14808 0.14855 0.15708 0.15845 0.16142 0.16352 0.17208 0.17989 0.18342 0.18568 0.19135 0.19443 0.19760 0.20357 0.20532 0.21457 0.21674 0.22037 0.22766 0.23228 0.23341 0.24699 0.25229 0.25796 0.26236 0.26552 0.26861 0.28177 0.28718 0.28748 0.29596 0.29984 0.30360 0.30832 0.31571 0.31817 0.32532 0.32875 0.33320 0.33866 0.34438 0.34594 0.35062 0.35753 0.36138 0.36440 0.36826 0.37497 0.37730 0.38187 0.38565 0.38827 0.39012 0.39965 0.40269 0.40743 0.40997 0.41570 0.41993 0.42256 0.42991 0.43528 0.43749 0.44259 0.44750 0.45104 0.45651 0.46573 0.47496 0.47713 0.48102 0.49307 0.50359 0.50782 0.51389 0.51701 0.52652 0.53122 0.54021 0.54741 0.55528 0.56778 0.57382 0.57498 0.58098 0.59891 0.61164 0.61460 0.62525 0.63041 0.63555 0.64920 0.65345 0.66379 0.66688 0.68149 0.69013 0.70410 0.72589 0.73790 0.74665 0.76696 0.77124 0.77816 0.78538 0.79510 0.79983 0.80727 0.81991 0.84494 0.84984 0.87940 0.88348 0.90467 0.91552 0.92824 0.93466 0.94138 0.94507 0.95819 0.96217 0.96913 0.98709 0.99264 1.00205 1.01520 1.01571 1.03083 1.04509 1.04906 1.05083 1.07115 1.08308 1.09590 1.09743 1.11894 1.12108 1.13375 1.14063 1.15292 1.16331 1.16894 1.17429 1.18522 1.20368 1.21126 1.24360 1.25591 1.26574 1.27856 1.30405 1.33678 1.34735 1.37782 1.38551 1.40039 1.40892 1.43612 1.46733 1.53035 1.54682 1.56599 1.70931 1.74430 22.29993 22.33378 22.49436 22.50834 22.52838 22.55218 22.56515 22.57761 22.60648 22.62924 22.63728 22.65773 22.66070 22.68159 22.69754 22.69829 22.70810 22.74269 22.76963 22.80323 22.81780 31.45935 31.51799 31.52265 41.52181 41.56349 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 51 O O N 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 -0.463414 -0.329571 -0.308430 -0.383501 -0.635531 -0.046886 -0.427747 -0.415592 -0.260431 -0.552186 0.563070 -0.715581 0.310786 -0.569759 0.006006 -0.601077 0.316502 0.474531 -0.424638 -0.228171 -0.383532 -0.417384 0.156070 -0.236710 -0.232983 -0.251673 0.237779 0.206535 0.187581 0.238489 0.174635 0.197035 0.232384 0.230715 0.202684 0.223766 0.221986 0.198802 0.279641 0.194553 0.257315 0.365820 0.331529 0.256046 0.257906 0.228074 0.233141 0.219839 0.224113 0.335376 0.322087 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 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.131884 -0.329571 -0.076046 -0.017681 0.021932 0.190893 -0.033631 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