Gaussian 09 GINC-KIMIK2131 CBGUSER 000028981 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000028981.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028981 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 12 14 20 23 20 7 8 18 10 15 16 7 9 11 13 9 19 20 14 25 26 12 27 17 17 28 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 48 49 50 51 52 1.363 1.4259 1.3804 1.4321 1.2428 1.3766 1.3691 1.4486 1.4553 1.465 1.4649 1.3965 1.423 1.4091 1.3995 1.3758 1.4792 1.4364 1.5204 1.0956 1.0985 1.3996 1.0827 1.3935 1.3978 1.0841 1.0928 1.0984 1.5192 1.0948 1.0974 1.5193 1.0931 1.0972 1.0875 1.0933 1.0934 1.0902 1.0925 1.0954 1.0953 1.0944 1.0955 1.096 1.0943 1.0954 1.096 1.5138 1.0954 1.0955 1.0951 1.0935 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 12 20 7 7 8 10 10 15 7 7 9 4 4 6 4 4 9 6 6 8 5 5 5 14 14 25 6 6 12 1 1 11 7 7 17 1 1 1 10 10 29 5 5 5 21 21 31 5 5 5 22 22 33 12 12 13 4 4 4 36 36 37 8 8 8 39 39 40 2 2 3 15 15 15 42 42 43 16 16 16 45 45 46 2 2 2 24 24 48 23 23 23 50 50 51 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 23 8 18 18 15 16 16 9 11 11 6 13 13 9 19 19 8 20 20 14 25 26 25 26 26 12 27 27 11 17 17 17 28 28 10 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 9 9 42 43 44 43 44 44 45 46 47 46 47 47 24 48 49 48 49 49 50 51 52 51 52 52 117.0 117.0575 110.1769 124.8301 124.9929 110.7151 110.7245 110.1729 107.0603 118.7736 134.1661 107.1166 130.2279 122.6554 107.9265 121.8654 130.2081 107.7196 127.6982 124.5822 110.67 112.0208 112.0194 105.8346 109.7622 106.2632 119.1976 119.8142 120.9559 119.5241 119.6935 120.7824 117.5525 122.5035 119.944 108.7385 105.6242 111.6965 112.3344 108.3899 110.0753 111.1854 110.608 111.9066 105.6685 109.5749 107.6509 111.1861 111.3332 112.0816 104.164 109.9795 107.757 121.0385 119.8913 119.0702 108.4142 108.3511 111.1425 110.9753 108.8973 109.0672 114.1939 110.225 110.1649 106.8239 107.0751 108.1174 121.7644 114.1368 124.0988 112.5317 111.8575 109.4682 109.1182 106.3756 107.2085 112.5009 111.7931 109.5731 109.0013 106.4371 107.2653 109.0055 109.3764 109.3608 109.8222 109.8129 109.4474 110.5888 110.9957 110.6067 108.8757 106.7805 108.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 23 23 20 20 20 8 8 18 18 7 7 18 18 7 7 7 8 8 8 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 4 4 19 19 4 4 4 9 9 9 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 27 27 1 1 11 11 7 7 28 28 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 48 48 48 49 49 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 12 12 14 14 14 20 20 23 23 23 7 7 7 7 8 8 8 8 18 18 18 18 18 18 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 19 19 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 11 17 10 29 30 3 9 24 48 49 6 13 6 13 9 19 9 19 36 37 38 36 37 38 14 25 26 14 25 26 21 31 32 21 31 32 22 33 34 22 33 34 4 13 4 13 8 20 8 20 12 27 12 27 17 28 17 28 6 20 6 20 39 40 41 39 40 41 2 3 2 3 1 29 30 1 29 30 1 29 30 1 17 1 17 13 35 13 35 12 35 12 35 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 50 51 52 50 51 52 50 51 52 -30.0385 150.005 -150.9212 88.3118 -31.3495 0.0092 179.9901 179.9973 59.9098 -59.9359 0.0266 -179.9896 -179.9802 0.0035 -0.0148 179.9826 179.992 -0.0106 120.9661 -118.5077 1.3137 -59.0417 61.4845 -178.6941 -178.2328 -60.3821 58.9206 59.2684 177.1192 -63.5781 57.1788 174.2561 -65.7193 179.9984 -62.9243 57.1003 -177.1893 -61.5237 59.2583 59.9967 175.6623 -63.5557 -0.0275 179.9872 179.9843 -0.001 0.0189 -179.997 -179.9955 -0.0113 0.0007 -177.9537 -179.9837 2.062 -179.9829 0.0485 -0.0014 -179.97 -0.0028 -179.9876 -180.0 0.0153 -1.961 -122.2048 118.5639 178.0357 57.792 -61.4393 0.0173 179.9977 179.9989 -0.0207 179.2537 -64.2055 57.6412 57.6832 174.2239 -63.9293 -56.5979 59.9429 -178.2104 -179.954 0.002 -2.0237 177.9323 179.9514 -0.0547 -0.0045 179.9894 0.0041 -179.9898 179.9736 -0.0203 -75.4896 47.7722 166.4507 164.4597 -72.2785 46.4 48.7394 172.0012 -69.3203 -74.9376 48.0985 166.8758 165.0483 -71.9156 46.8617 49.8065 172.8426 -68.3801 -59.1201 179.927 58.9618 60.6919 -60.2609 178.7739 -178.9074 60.1397 -60.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 278 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16541 LenP2D= 49922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.22D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00168 0.00200 0.00240 0.00328 0.00432 0.00519 0.00600 0.00635 0.00775 0.01009 0.01244 0.01416 0.01667 0.01803 0.01915 0.01953 0.01965 0.02037 0.02068 0.02103 0.02141 0.02148 0.02188 0.02216 0.02251 0.02520 0.02839 0.04372 0.04493 0.04614 0.05159 0.05425 0.05546 0.05562 0.05583 0.05594 0.05642 0.05690 0.05694 0.05732 0.05743 0.05808 0.05852 0.06066 0.06882 0.07356 0.07521 0.07849 0.09200 0.09469 0.09563 0.10851 0.11170 0.12791 0.12925 0.12982 0.13444 0.13566 0.15111 0.15712 0.15853 0.15935 0.15977 0.15998 0.16004 0.16005 0.16010 0.16016 0.16023 0.16052 0.16080 0.16096 0.16174 0.16300 0.16400 0.18298 0.19112 0.19672 0.19867 0.21653 0.22184 0.22408 0.22469 0.23235 0.23686 0.24334 0.24709 0.24973 0.25066 0.25081 0.25413 0.25497 0.26446 0.27259 0.30321 0.30366 0.30675 0.30911 0.31360 0.33048 0.33680 0.33816 0.33881 0.33901 0.33975 0.34054 0.34126 0.34142 0.34176 0.34183 0.34203 0.34211 0.34229 0.34263 0.34281 0.34322 0.34343 0.34414 0.34431 0.34485 0.34507 0.34580 0.34786 0.34855 0.34952 0.35115 0.35379 0.35509 0.35869 0.36478 0.37333 0.38027 0.39060 0.39595 0.40124 0.40558 0.41515 0.42137 0.42822 0.44157 0.45397 0.45908 0.46421 0.48100 0.48295 0.51737 0.53439 0.54447 0.82771 RFO step: Lambda=-4.10464602D-08. 1 2 0.00073864 0.00000056 0.00000041 0.00000015 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 A92 A93 A94 A95 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 2.66170 2.78228 2.66888 2.81525 2.39102 2.66723 2.63705 2.76653 2.80515 2.81014 2.81346 2.70506 2.75661 2.67950 2.66692 2.68050 2.83616 2.76039 2.89852 2.08628 2.10722 2.66800 2.06007 2.69645 2.65637 2.06910 2.09695 2.09332 2.91095 2.08877 2.11577 2.91189 2.09023 2.11546 2.06743 2.07837 2.08931 2.08921 2.09241 2.07928 2.09239 2.08855 2.08602 2.09050 2.08844 2.08689 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2.83620 2.76036 2.89853 2.08626 2.10723 2.66803 2.06008 2.69643 2.65638 2.06910 2.09696 2.09332 2.91097 2.08877 2.11578 2.91189 2.09021 2.11545 2.06743 2.07834 2.08935 2.08925 2.09238 2.07929 2.09238 2.08855 2.08602 2.09048 2.08842 2.08689 2.09050 2.88534 2.08865 2.08895 2.08643 2.08914 2.08609 2.04496 2.01523 1.91092 2.15707 2.21520 1.98089 1.96950 1.97593 1.85988 2.08520 2.33810 1.88481 2.26332 2.13505 1.89395 2.13115 2.25808 1.87521 2.24123 2.16674 1.92052 1.91339 1.96524 1.89220 1.90780 1.86260 2.06241 2.07792 2.14285 2.16007 1.99897 2.12415 2.05497 2.12868 2.09954 1.86576 1.91685 1.92732 1.93807 1.92235 1.89372 1.97040 1.87899 1.94327 1.89391 1.91591 1.85680 1.97015 1.88199 1.94144 1.89530 1.91662 1.85374 2.10459 2.06294 2.11565 1.91870 1.93181 1.93093 1.89348 1.89313 1.89486 1.95042 1.89617 1.95092 1.89229 1.87908 1.89339 2.11248 1.94882 2.22188 1.95193 1.92245 1.92822 1.88351 1.87770 1.89836 1.95138 1.92163 1.92952 1.88176 1.87870 1.89919 1.86312 1.89687 1.89545 1.96218 1.96141 1.88303 1.93639 1.91675 1.93705 1.88967 1.89289 1.88978 -0.02286 3.12065 -3.14007 1.03889 -1.04889 -0.00354 3.13978 3.11859 0.99826 -1.04598 -0.00048 3.14152 3.14045 -0.00074 -0.00055 -3.14136 -3.14144 0.00093 3.13163 -1.06006 1.04112 -0.01076 2.08074 -2.10126 -2.50405 -0.42451 1.64613 1.50141 -2.70224 -0.63159 1.30319 -2.89002 -0.86112 -2.70548 -0.61551 1.41339 -2.65083 -0.55727 1.46871 1.35213 -2.83749 -0.81152 0.00127 -3.14069 -3.13845 0.00277 -0.00160 3.13620 3.13773 -0.00765 -0.00303 3.13788 3.14105 -0.00122 3.14060 -0.00068 -0.00053 3.14137 0.00133 -3.13667 -3.14112 0.00407 -1.05739 3.13873 1.04999 2.08516 -0.00191 -2.09064 -0.00986 3.13360 3.12736 -0.01237 -3.08918 -0.99856 1.09963 1.10156 -3.09101 -0.99281 -0.92253 1.16809 -3.01690 -3.13831 0.00124 0.00398 -3.13965 3.14073 -0.00201 0.00100 3.14145 -0.00134 3.14143 3.13996 -0.00046 -1.05994 1.03452 3.13222 -3.14130 -1.04684 1.05086 1.11934 -3.06938 -0.97168 -1.05956 1.03179 3.13083 3.13774 -1.05410 1.04494 1.11769 -3.07415 -0.97512 -1.06123 3.13355 1.04459 1.01716 -1.07124 3.12298 -3.13743 1.05735 -1.03162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.004597 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.818209e-08 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 12 14 20 23 20 7 8 18 10 15 16 7 9 11 13 9 19 20 14 25 26 12 27 17 17 28 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 48 49 50 51 52 1.4085 1.4723 1.4123 1.4898 1.2653 1.4114 1.3955 1.464 1.4844 1.4871 1.4888 1.4315 1.4587 1.4179 1.4113 1.4185 1.5008 1.4607 1.5338 1.104 1.1151 1.4118 1.0901 1.4269 1.4057 1.0949 1.1097 1.1077 1.5404 1.1053 1.1196 1.5409 1.1061 1.1195 1.094 1.0998 1.1056 1.1056 1.1073 1.1003 1.1072 1.1052 1.1039 1.1062 1.1052 1.1043 1.1062 1.5269 1.1053 1.1054 1.1041 1.1055 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 12 20 7 7 8 10 10 15 7 7 9 4 4 6 4 4 9 6 6 8 5 5 5 14 14 25 6 6 12 1 1 11 7 7 17 1 1 1 10 10 29 5 5 5 21 21 31 5 5 5 22 22 33 12 12 13 4 4 4 36 36 37 8 8 8 39 39 40 2 2 3 15 15 15 42 42 43 16 16 16 45 45 46 2 2 2 24 24 48 23 23 23 50 50 51 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 23 8 18 18 15 16 16 9 11 11 6 13 13 9 19 19 8 20 20 14 25 26 25 26 26 12 27 27 11 17 17 17 28 28 10 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 9 9 42 43 44 43 44 44 45 46 47 46 47 47 24 48 49 48 49 49 50 51 52 51 52 52 117.1646 115.4612 109.4875 123.6057 126.9068 113.4929 112.8398 113.2083 106.5657 119.4756 133.9586 107.9904 129.684 122.3257 108.5158 122.1042 129.38 107.4406 128.4154 124.1435 110.0298 109.6319 112.5991 108.4186 109.3136 106.7169 118.1681 119.051 122.7809 123.7636 114.5343 121.702 117.7419 121.9678 120.2903 106.9034 109.8295 110.4246 111.0425 110.1415 108.5021 112.8939 107.6577 111.3409 108.516 109.7721 106.3887 112.8757 107.8295 111.237 108.5946 109.8179 106.2116 120.5864 118.1981 121.2154 109.9356 110.6827 110.636 108.4865 108.4649 108.5707 111.7472 108.643 111.7861 108.4208 107.6605 108.4814 121.0345 111.6595 127.3059 111.8367 110.155 110.4776 107.9153 107.5826 108.7669 111.8085 110.0974 110.5542 107.8173 107.6404 108.8171 106.7466 108.6797 108.6037 112.4197 112.3845 107.8934 110.9466 109.8211 110.9861 108.2693 108.4528 108.2788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 23 23 20 20 20 8 8 18 18 7 7 18 18 7 7 7 8 8 8 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 4 4 19 19 4 4 4 9 9 9 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 27 27 1 1 11 11 7 7 28 28 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 48 48 48 49 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 12 12 14 14 14 20 20 23 23 23 7 7 7 7 8 8 8 8 18 18 18 18 18 18 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 19 19 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 11 17 10 29 30 3 9 24 48 49 6 13 6 13 9 19 9 19 36 37 38 36 37 38 14 25 26 14 25 26 21 31 32 21 31 32 22 33 34 22 33 34 4 13 4 13 8 20 8 20 12 27 12 27 17 28 17 28 6 20 6 20 39 40 41 39 40 41 2 3 2 3 1 29 30 1 29 30 1 29 30 1 17 1 17 13 35 13 35 12 35 12 35 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 50 51 52 50 51 52 50 51 -1.3306 178.7813 -179.9075 59.5278 -60.0929 -0.2056 179.8981 178.7909 57.3138 -59.8166 -0.0403 179.9772 179.974 -0.0084 -0.0095 -179.9885 -180.0244 -0.0034 179.3971 -60.7712 59.6217 -0.586 119.2457 -120.3614 -143.4741 -24.3241 94.3138 86.0355 -154.8146 -36.1766 74.6973 -165.5541 -49.3051 -154.9963 -35.2477 81.0013 -151.9011 -31.9505 84.1298 77.4649 -162.5844 -46.5042 0.0722 -179.9438 -179.8137 0.1704 -0.0777 179.6834 179.7842 -0.4547 -0.1795 179.7811 179.9725 -0.0669 179.9423 -0.0486 -0.0379 179.9711 0.0544 -179.7194 -179.9686 0.2576 -60.5803 179.8406 60.1624 119.4454 -0.1337 -119.8119 -0.5761 179.5356 179.1485 -0.7398 -176.9951 -57.2078 63.0084 63.116 -177.0966 -56.8805 -52.858 66.9294 -172.8545 -179.8132 0.0671 0.2277 -179.8919 179.9558 -0.1107 0.0651 179.9986 -0.0788 179.9897 179.9123 -0.0192 -60.6782 59.3273 179.5184 -179.9313 -59.9259 60.2653 64.1825 -175.812 -55.6209 -60.7239 59.1009 179.3666 179.7663 -60.409 59.8567 64.0225 -176.1527 -55.887 -60.7828 179.5621 59.8701 58.2922 -61.3629 178.945 -179.7446 60.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422283 0.1184187 0.0915297 -10.00531 -9.94367 -9.94340 -9.94308 -9.94012 -9.93420 -9.92380 -9.90814 -9.90711 -9.90568 -9.90175 -9.89575 -9.89384 -9.89101 -9.89062 -9.88477 -9.88192 -9.87563 -9.87448 -1.00330 -0.97643 -0.93118 -0.91754 -0.85065 -0.77736 -0.75038 -0.71007 -0.70282 -0.69152 -0.68897 -0.67225 -0.65157 -0.64149 -0.62286 -0.58700 -0.57653 -0.56071 -0.54863 -0.53824 -0.51761 -0.50126 -0.49708 -0.48245 -0.46939 -0.44051 -0.43692 -0.43563 -0.43179 -0.42842 -0.42199 -0.41291 -0.40577 -0.39904 -0.39292 -0.38760 -0.38442 -0.38239 -0.37009 -0.36542 -0.36204 -0.35641 -0.34924 -0.34734 -0.34393 -0.34113 -0.33537 -0.33287 -0.32900 -0.31892 -0.31430 -0.31157 -0.30983 -0.30685 -0.30001 -0.28712 -0.28411 -0.27885 -0.26529 -0.24417 -0.23888 -0.23443 -0.20671 -0.18426 -0.17276 -0.16232 -0.04966 -0.02670 0.00907 0.06130 0.06993 0.07168 0.07723 0.08450 0.08828 0.09306 0.09774 0.09947 0.10616 0.11248 0.11478 0.12318 0.13112 0.13253 0.13527 0.13966 0.14372 0.14466 0.14973 0.15270 0.15449 0.15917 0.16386 0.16735 0.17164 0.17678 0.18061 0.18600 0.18878 0.19156 0.19451 0.19648 0.19909 0.20071 0.20169 0.20276 0.20636 0.21706 0.21905 0.21970 0.22481 0.22866 0.23500 0.23934 0.24263 0.25572 0.25755 0.26514 0.26923 0.27715 0.27867 0.28181 0.28529 0.28766 0.29195 0.29927 0.30305 0.30385 0.30893 0.31415 0.32000 0.32322 0.32390 0.32670 0.32951 0.33352 0.33953 0.35236 0.35592 0.36380 0.36551 0.36787 0.37580 0.38379 0.38899 0.39190 0.39267 0.39962 0.41011 0.41430 0.41952 0.42571 0.44161 0.44566 0.45110 0.45606 0.46190 0.46855 0.47806 0.48774 0.49545 0.50133 0.50703 0.51322 0.52284 0.53192 0.53339 0.54447 0.55024 0.55509 0.57087 0.58568 0.59685 0.62044 0.63042 0.64697 0.65356 0.67690 0.68509 0.70909 0.71359 0.74112 0.75340 0.75986 0.78270 0.79653 0.82705 0.84493 0.85117 0.86169 0.86986 0.87448 0.89370 0.89923 0.91142 0.91295 0.91881 0.93407 0.93989 0.94800 0.96422 0.96719 0.97043 0.98219 0.99519 1.01197 1.01780 1.04056 1.04646 1.05614 1.06472 1.06747 1.06946 1.08200 1.08906 1.09198 1.10041 1.10164 1.10468 1.10780 1.12303 1.13836 1.14146 1.14197 1.15492 1.16089 1.17482 1.19050 1.19767 1.22336 1.23621 1.26102 1.27100 1.27850 1.28836 1.30393 1.30676 1.33651 1.35047 1.35272 1.41064 1.42174 1.48824 1.50651 1.58467 1.71932 1.80285 1.84036 22.31220 22.49309 22.50987 22.51421 22.55266 22.56184 22.57757 22.59354 22.60637 22.61879 22.63977 22.65916 22.66233 22.66469 22.67172 22.71039 22.74168 22.79573 22.86678 31.53444 31.55204 41.55421 41.58668 41.59964 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 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0.26003 0.10505 0.05853 -0.14271 -0.18708 0.76259 0.51552 -0.37950 0.05154 0.28223 -0.74114 0.71992 0.05439 0.51859 -0.51280 -0.28193 0.29699 0.60216 1.29088 -0.02498 0.51580 -0.45905 0.47655 -0.80617 -0.14623 0.38252 0.20911 -0.15495 -0.32152 -0.09655 -0.17106 0.13160 0.01419 -0.06413 -0.09173 -0.01101 0.11398 -0.04513 0.21307 0.19971 -0.05113 0.02292 0.02626 0.01236 -0.07385 -0.11377 -0.19158 0.02977 0.06546 0.01341 0.09653 0.05813 -0.02986 -0.00579 -0.08336 -0.03920 -0.00002 0.00494 0.01545 -0.01509 -0.06437 0.00796 -0.11687 -0.00304 -0.00060 0.02754 -0.02090 0.01000 -0.00331 -0.00343 0.00714 -0.00053 0.00285 -0.00523 -0.00440 0.00381 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 O 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 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 51 H 1S 2S 52 H 1S 2S 1 0.4013 1.6364 -0.2993 1.7113 -119.1160 -137.1722 -148.1203 21.1590 -3.2592 -5.5845 15.6868 -2.3694 -13.3174 21.1590 -3.2592 -5.5845 108.2631 28.2996 0.6396 18.2131 98.7424 -5.3836 28.1221 -5.0654 6.4399 -4.3732 -10337.6108 -3533.4852 -477.2705 279.5601 -50.5936 158.0683 0.7427 -20.5327 22.4259 -2566.8688 -1972.5515 -726.3695 -55.7534 13.4573 -25.4234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3376008 0.1118578 0.0888669 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16372 LenP2D= 49199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.01D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.05616734616 -1074.11753529375 -0.061367947591 -1074.39695319517 -0.279417901425 -1071.23378417649 3.163169018680 -1074.12161468091 -2.887830504416 -1074.53894603562 -0.417331354713 -1074.55652526902 -0.017579233397 -1074.55892734910 -0.002402080077 -1074.55958008188 -0.000652732781 -1074.55959841027 -0.000018328390 -1074.55944098676 0.000157423510 -1074.55943959757 0.000001389187 -1074.55944195186 -0.000002354289 -1074.55944195727 -0.000000005410 -1074.55944206350 -0.000000106229 -1074.55944207040 -0.000000006901 -1074.55944207072 -0.000000000320 -1074.55944207080 -0.000000000087 -1074.55944207076 0.000000000044 -1074.55944207 19 1.071064617580e+03 -6.680968702506e+03 2.447476236218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57881567e-01 6.43816652e-01 -1.17767275e-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 52 8 8 8 7 7 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 1 1 -0.019097958 0.035629585 0.006606143 -0.016345055 0.023737049 0.004756593 0.022714188 -0.026616294 -0.006223943 0.016254994 0.017145178 -0.002594338 0.000651211 -0.004353712 -0.002693052 -0.031087524 -0.006377243 0.006091580 -0.004506419 0.022157601 0.001760526 0.024039815 0.003080866 -0.005510738 -0.022502077 -0.020417064 0.004392705 0.014183112 0.007585894 0.001315544 0.006224415 -0.008245243 0.000054320 0.015886806 -0.022173383 -0.003996485 -0.000674477 0.001009535 0.001453330 -0.008266286 -0.012185449 0.002382690 -0.000399708 0.004063594 -0.018916758 0.001424058 -0.017360935 -0.011487950 0.004591193 0.024675003 0.001736485 0.002966823 -0.003759139 -0.000985257 0.007201803 -0.004341910 -0.002306553 0.002939115 0.009832578 -0.000255491 -0.008046345 0.010277381 -0.003118190 -0.008711425 -0.010188535 0.004187963 -0.004553686 -0.023031978 -0.000217204 -0.004903122 0.008767381 0.001569251 -0.002234844 0.001898255 -0.005189442 -0.004225796 0.004445358 0.013379452 -0.000813588 -0.005281773 -0.000792949 0.003114340 0.006346521 -0.000514578 -0.002170579 -0.011012810 0.001520511 0.003301651 -0.003433385 -0.004268710 -0.000197237 -0.008149517 0.001057238 -0.006948814 0.002758287 0.013232086 0.008586209 0.003920777 0.001462497 -0.004456849 0.004142934 0.013717276 -0.004640478 0.002964600 0.000889145 0.009058225 0.003551102 0.001616839 0.007607600 0.004236569 -0.005182243 -0.003336076 0.004409012 0.000991795 0.002508910 0.007483707 -0.000187813 -0.000014531 -0.007164952 -0.001596164 0.001353843 -0.007224603 0.001447735 0.003004061 0.005538358 0.001186598 0.004571520 -0.002350742 -0.002957837 -0.006522224 0.001780350 -0.002315123 -0.006458484 0.000192828 -0.001760131 0.002093261 0.001634749 -0.005453072 0.000644135 -0.006063095 0.003691612 0.006975256 -0.004555355 0.001766103 0.005453431 -0.004233886 -0.004832670 -0.001349501 0.000613901 0.006913935 -0.000660765 -0.006566475 -0.000173016 -0.004226127 0.001208525 -0.005650246 0.035629585 0.009349651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.59352658958 -1074.59354162936 -0.000015039775 -1074.59354162895 0.000000000406 -1074.59354165244 -0.000000023483 -1074.59354165746 -0.000000005021 -1074.59354165975 -0.000000002289 -1074.59354165976 -0.000000000009 -1074.59354165976 0.000000000001 -1074.59354166 8 1.069242421238e+03 -6.598243819176e+03 2.407387386600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 -18.784363 -18.776524 -18.735401 -14.054917 -13.984366 -10.010004 -9.952054 -9.950322 -9.946406 -9.943490 -9.939121 -9.929958 -9.917332 -9.916176 -9.915647 -9.906518 -9.906315 -9.902972 -9.895822 -9.895379 -9.889957 -9.888384 -9.880972 -9.879624 -0.981835 -0.952111 -0.911502 -0.903533 -0.832134 -0.768334 -0.739412 -0.700130 -0.693596 -0.683926 -0.680987 -0.670599 -0.644315 -0.636765 -0.617332 -0.578046 -0.568766 -0.556951 -0.542091 -0.532008 -0.515027 -0.502849 -0.491759 -0.471336 -0.459935 -0.434431 -0.428369 -0.427011 -0.420676 -0.420378 -0.419385 -0.402918 -0.395260 -0.392965 -0.388360 -0.379784 -0.378744 -0.375545 -0.370950 -0.362715 -0.358911 -0.352791 -0.346618 -0.342741 -0.340489 -0.339784 -0.334193 -0.332337 -0.327751 -0.319933 -0.312304 -0.310047 -0.307297 -0.306341 -0.300060 -0.287858 -0.287104 -0.282331 -0.267734 -0.247636 -0.240370 -0.234478 -0.208659 -0.182786 -0.173078 -0.158183 -0.055921 -0.030521 -0.000064 0.056738 0.068054 0.068637 0.073317 0.077766 0.083013 0.085487 0.089398 0.096770 0.099067 0.104102 0.111052 0.119468 0.123075 0.123734 0.127621 0.129982 0.132563 0.136884 0.145451 0.148364 0.149500 0.155495 0.160559 0.165282 0.166947 0.169060 0.172233 0.177088 0.180257 0.183126 0.184403 0.184877 0.189235 0.190502 0.193052 0.198186 0.199053 0.204750 0.209394 0.210549 0.212587 0.220133 0.221688 0.225150 0.229330 0.230357 0.246993 0.253292 0.266353 0.267463 0.269337 0.272867 0.277533 0.281202 0.285565 0.286886 0.290130 0.293653 0.300481 0.306356 0.309739 0.315151 0.320648 0.321843 0.324095 0.326744 0.335827 0.338496 0.341632 0.343972 0.352030 0.357352 0.367455 0.381156 0.381564 0.385409 0.389453 0.390549 0.394295 0.402540 0.406750 0.408332 0.419561 0.426079 0.437137 0.446470 0.452017 0.455888 0.463327 0.468282 0.471237 0.474439 0.480396 0.494462 0.498924 0.503200 0.521200 0.525937 0.528542 0.538635 0.552503 0.573031 0.577077 0.585142 0.610180 0.625073 0.655302 0.666014 0.668301 0.696687 0.711827 0.724938 0.742412 0.743793 0.791941 0.800327 0.801634 0.834932 0.843617 0.845085 0.864153 0.868695 0.872511 0.884897 0.891798 0.905005 0.906902 0.911521 0.934393 0.945261 0.953551 0.960538 0.969526 0.978058 0.991023 1.010637 1.012500 1.024877 1.029719 1.044012 1.052613 1.065726 1.070020 1.075238 1.078120 1.080277 1.086690 1.088678 1.095044 1.104624 1.113009 1.118476 1.121015 1.127145 1.135449 1.150532 1.152925 1.173944 1.180342 1.186277 1.207973 1.226737 1.258886 1.262239 1.272541 1.280798 1.295484 1.302671 1.342446 1.369712 1.399676 1.421961 1.478837 1.510737 1.525186 1.704680 1.782101 1.836152 22.304919 22.494724 22.500066 22.505027 22.535314 22.539420 22.555574 22.582490 22.598979 22.614920 22.627727 22.635919 22.647573 22.651051 22.658883 22.691701 22.736079 22.771540 22.828771 31.528606 31.540222 41.540470 41.577616 41.585571 29.115789 29.116137 29.117322 22.045135 22.049888 15.956014 15.955822 15.956545 15.957210 15.959805 15.958098 15.952679 15.959271 15.959341 15.957268 15.954872 15.952332 15.952265 15.954800 15.955065 15.952899 15.956646 15.957131 15.957131 2.466666 2.519941 1.844787 2.778934 1.721667 1.581985 1.583870 1.562113 1.531974 1.393259 1.496449 1.633856 1.585740 1.610251 1.649755 1.620321 1.570296 1.384723 1.539958 1.619471 1.551687 1.356937 1.486892 1.429007 1.628009 1.056904 1.040856 1.383301 1.330577 1.092898 1.443157 1.127920 1.463648 1.541939 1.198173 1.501271 0.992732 1.284385 1.289126 1.327934 1.239087 1.265368 1.352756 1.200918 1.457927 1.398230 1.134063 1.361733 1.511796 1.228196 1.355822 1.249652 1.239782 1.361058 1.228288 1.502876 1.334416 1.816452 2.062367 1.492500 1.665036 2.006933 2.453291 1.426017 1.734179 1.709634 1.880269 1.635701 1.731240 1.934748 1.993108 1.960119 1.192058 1.319187 1.368392 1.214879 1.098759 1.034095 1.082795 1.246071 1.138736 1.263701 1.199366 1.187343 1.379487 1.487699 1.171054 1.465982 1.107832 1.336292 1.382826 1.467202 1.238752 1.400139 1.146411 1.291600 1.089481 1.123360 1.212449 1.654268 1.335889 1.253615 1.285132 1.205716 1.325250 1.269517 1.433253 1.699329 1.471718 1.417807 1.367556 1.279581 1.125553 1.798174 1.510167 1.888225 1.575545 1.617435 1.164326 1.249750 1.520640 1.435338 1.400632 1.391398 2.044021 1.848587 1.226891 1.576975 1.557007 1.689113 1.574422 1.753634 1.537439 1.580187 1.493028 1.460449 1.680633 1.300735 1.801027 1.838079 1.933759 1.881640 2.034988 1.789385 2.282816 1.672215 1.822376 2.097267 1.877802 1.545022 2.099316 2.197626 2.460564 2.650758 1.989644 2.133426 1.796316 1.709391 2.193561 2.107450 2.155657 2.277896 2.180447 2.172208 2.141276 2.382683 2.366828 1.689770 1.571351 2.242140 2.361940 2.655228 1.665010 2.363898 2.003916 2.847619 2.647200 2.244458 2.292938 2.774905 2.584536 2.381181 2.438829 2.622131 2.473118 2.433929 2.392840 2.376727 2.699177 2.601066 2.791006 2.917643 3.013315 2.941969 2.908296 2.854615 2.813261 2.969563 2.965150 2.874358 2.880873 2.906922 2.964514 2.930404 2.830118 2.767030 2.820382 2.530622 2.743514 2.590819 2.594103 2.541137 2.783660 2.679930 2.703796 2.632563 2.589700 2.619866 2.788713 2.627711 2.581145 2.642009 2.760377 2.613707 2.870980 2.888802 2.680154 2.846963 3.013916 2.692481 2.753021 2.814529 2.912199 2.916210 3.112228 2.960439 2.791538 2.887620 2.755181 2.720156 2.989630 2.957258 3.160697 4.134462 3.731954 5.094405 5.386424 5.383692 57.408670 57.409594 57.404522 57.404168 57.392430 57.406959 57.410926 57.404794 57.403411 57.409854 57.384866 57.380658 57.382997 57.389531 57.386407 57.402612 57.400885 57.390795 57.384877 80.071940 80.072365 105.848869 105.840619 105.840885 1.069242421238D+03 PT22329.100S Wed May 3 13:31:04 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 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 O 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 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|51 H 1S|2S|52 H 1S|2S 1.13216 0.85952 0.93286 0.88851 1.02357 1.19957 1.26363 0.19339 0.33265 0.42830 1.13228 0.85937 0.94214 0.88814 1.11677 1.07725 1.26627 0.28525 0.24657 0.46205 1.13246 0.85924 0.96779 0.85675 1.15804 1.20208 1.04138 0.32969 0.33416 0.38911 1.15909 0.83103 0.82568 0.68546 0.99704 0.98879 1.13959 0.09073 0.08308 0.39829 1.15939 0.83084 0.83592 0.74184 0.95212 0.93233 1.14149 0.09455 0.06367 0.29437 1.17422 0.81366 0.74918 0.42236 0.93621 0.91003 0.81515 -0.09451 -0.13115 0.19699 1.17420 0.81381 0.75789 0.28232 0.82162 0.97118 0.85733 -0.01240 -0.08574 0.19731 1.17432 0.81385 0.76186 0.30210 0.95627 0.82208 0.81138 -0.08472 -0.02674 0.16730 1.17409 0.81379 0.73788 0.43267 0.91032 0.90544 0.89490 -0.05375 0.01738 0.23336 1.17424 0.81410 0.73148 0.62747 0.85975 0.87812 0.93358 0.05130 0.11943 0.19175 1.17424 0.81390 0.74086 0.59418 0.91563 0.94137 0.80700 0.11840 0.18552 0.26545 1.17434 0.81394 0.77196 0.26761 0.78265 0.97049 0.82504 -0.01253 -0.13897 0.19255 1.17429 0.81411 0.74513 0.51700 0.91898 0.92768 0.80437 0.08866 0.11320 0.25439 1.17432 0.81407 0.74499 0.62884 0.86106 0.81381 0.94807 0.07379 0.10834 0.18986 1.17427 0.81421 0.73490 0.58989 0.82302 0.91043 0.92587 0.09181 0.09949 0.15418 1.17427 0.81420 0.73459 0.59406 0.94161 0.84135 0.87868 0.15090 0.05053 0.13825 1.17429 0.81407 0.74602 0.55337 0.91595 0.93120 0.80293 0.06764 0.14869 0.24576 1.17417 0.81433 0.73482 0.71256 0.87372 0.88474 0.96460 0.14644 0.16982 0.20143 1.17410 0.81430 0.72381 0.70783 0.88373 0.94564 0.94452 0.16968 0.19696 0.25346 1.17450 0.81369 0.79796 0.20693 0.79583 0.93810 0.76011 0.09388 0.08432 0.17014 1.17420 0.81431 0.72546 0.68520 0.92715 0.89646 0.90660 0.24583 0.17295 0.20012 1.17420 0.81431 0.72527 0.68147 0.91451 0.89346 0.92166 0.21052 0.18195 0.22695 1.17433 0.81424 0.74921 0.56444 0.92513 0.71027 0.98292 0.06157 0.03816 0.19152 1.17419 0.81432 0.72682 0.67323 0.87290 0.93019 0.93281 0.12690 0.21749 0.22384 0.51934 0.23721 0.51869 0.29136 0.51671 0.17889 0.52122 0.25097 0.52656 0.25300 0.51534 0.25821 0.52275 0.24727 0.52069 0.29887 0.52481 0.25852 0.52002 0.29461 0.51588 0.23480 0.51497 0.23905 0.51498 0.23929 0.51613 0.23870 0.51756 0.24968 0.50683 0.22673 0.50727 0.22902 0.51781 0.25375 0.51154 0.25364 0.51469 0.26607 0.51795 0.25835 0.51154 0.25331 0.51470 0.26928 0.51826 0.26122 0.51821 0.26109 0.51310 0.26257 0.51225 0.27208 0.51279 0.26076 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 52 O O O N N 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 H H -0.254180 -0.276082 -0.270687 -0.198788 -0.046520 0.207857 0.222483 0.302302 -0.066089 -0.381225 -0.556552 0.352916 -0.357807 -0.357147 -0.318065 -0.318422 -0.399932 -0.676626 -0.814042 0.164556 -0.748275 -0.744304 -0.211787 -0.692693 0.243452 0.189947 0.304400 0.227811 0.220438 0.226454 0.229986 0.180432 0.216671 0.185369 0.249319 0.245980 0.245727 0.245172 0.232756 0.266446 0.263704 0.228445 0.234827 0.219237 0.223709 0.235145 0.216016 0.220518 0.220693 0.224332 0.215672 0.226450 0.00000 -10.01000 -9.95205 -9.95032 -9.94641 -9.94349 -9.93912 -9.92996 -9.91733 -9.91618 -9.91565 -9.90652 -9.90632 -9.90297 -9.89582 -9.89538 -9.88996 -9.88838 -9.88097 -9.87962 -0.98183 -0.95211 -0.91150 -0.90353 -0.83213 -0.76833 -0.73941 -0.70013 -0.69360 -0.68393 -0.68099 -0.67060 -0.64431 -0.63676 -0.61733 -0.57805 -0.56877 -0.55695 -0.54209 -0.53201 -0.51503 -0.50285 -0.49176 -0.47134 -0.45993 -0.43443 -0.42837 -0.42701 -0.42068 -0.42038 -0.41938 -0.40292 -0.39526 -0.39297 -0.38836 -0.37978 -0.37874 -0.37554 -0.37095 -0.36271 -0.35891 -0.35279 -0.34662 -0.34274 -0.34049 -0.33978 -0.33419 -0.33234 -0.32775 -0.31993 -0.31230 -0.31005 -0.30730 -0.30634 -0.30006 -0.28786 -0.28710 -0.28233 -0.26773 -0.24764 -0.24037 -0.23448 -0.20866 -0.18279 -0.17308 -0.15818 -0.05592 -0.03052 -0.00006 0.05674 0.06805 0.06864 0.07332 0.07777 0.08301 0.08549 0.08940 0.09677 0.09907 0.10410 0.11105 0.11947 0.12308 0.12373 0.12762 0.12998 0.13256 0.13688 0.14545 0.14836 0.14950 0.15549 0.16056 0.16528 0.16695 0.16906 0.17223 0.17709 0.18026 0.18313 0.18440 0.18488 0.18923 0.19050 0.19305 0.19819 0.19905 0.20475 0.20939 0.21055 0.21259 0.22013 0.22169 0.22515 0.22933 0.23036 0.24699 0.25329 0.26635 0.26746 0.26934 0.27287 0.27753 0.28120 0.28556 0.28689 0.29013 0.29365 0.30048 0.30636 0.30974 0.31515 0.32065 0.32184 0.32410 0.32674 0.33583 0.33850 0.34163 0.34397 0.35203 0.35735 0.36745 0.38116 0.38156 0.38541 0.38945 0.39055 0.39430 0.40254 0.40675 0.40833 0.41956 0.42608 0.43714 0.44647 0.45202 0.45589 0.46333 0.46828 0.47124 0.47444 0.48040 0.49446 0.49892 0.50320 0.52120 0.52594 0.52854 0.53864 0.55250 0.57303 0.57708 0.58514 0.61018 0.62507 0.65530 0.66601 0.66830 0.69669 0.71183 0.72494 0.74241 0.74379 0.79194 0.80033 0.80163 0.83493 0.84362 0.84509 0.86415 0.86870 0.87251 0.88490 0.89180 0.90501 0.90690 0.91152 0.93439 0.94526 0.95355 0.96054 0.96953 0.97806 0.99102 1.01064 1.01250 1.02488 1.02972 1.04401 1.05261 1.06573 1.07002 1.07524 1.07812 1.08028 1.08669 1.08868 1.09504 1.10462 1.11301 1.11848 1.12102 1.12715 1.13545 1.15053 1.15293 1.17394 1.18034 1.18628 1.20797 1.22674 1.25889 1.26224 1.27254 1.28080 1.29548 1.30267 1.34245 1.36971 1.39968 1.42196 1.47884 1.51074 1.52519 1.70468 1.78210 1.83615 22.30492 22.49472 22.50007 22.50503 22.53531 22.53942 22.55557 22.58249 22.59898 22.61492 22.62773 22.63592 22.64757 22.65105 22.65888 22.69170 22.73608 22.77154 22.82877 31.52861 31.54022 41.54047 41.57762 41.58557 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 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 -18.78436 -18.77652 -18.73540 -14.05492 -13.98437 -10.01000 -9.95205 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0.50666 0.26177 0.49875 0.18440 0.50674 0.26243 0.51220 0.27591 0.50917 0.26445 0.50945 0.28445 0.51219 0.27915 0.50900 0.26592 0.50944 0.28422 0.51315 0.26249 0.51335 0.26279 0.50892 0.26668 0.50780 0.28146 0.50873 0.26322 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 52 O O O N N 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 H H -0.273812 -0.299531 -0.290922 -0.204517 -0.109657 0.214473 0.197263 0.252384 -0.046903 -0.406796 -0.518560 0.345954 -0.336690 -0.282893 -0.325466 -0.329308 -0.387156 -0.662193 -0.826762 0.164910 -0.670331 -0.668839 -0.210797 -0.681051 0.220280 0.213316 0.304763 0.235334 0.202525 0.222425 0.204511 0.189828 0.208252 0.192196 0.246790 0.256230 0.243012 0.242666 0.231566 0.316843 0.230832 0.211883 0.226377 0.206101 0.208658 0.225082 0.206339 0.224353 0.223852 0.224408 0.210736 0.228042 0.00000 3.00369795e-02 6.77405691e-01 2.60954885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0763 1.7218 0.6633 1.8467 -115.2709 -140.2844 -146.5442 21.2792 1.8487 -0.5294 18.7623 -6.2512 -12.5111 21.2792 1.8487 -0.5294 121.1189 18.1718 23.6731 20.1388 101.3595 24.2455 12.3192 -4.7293 12.3693 1.4052 -10677.4850 -3427.3904 -696.6048 227.5690 97.3305 72.2963 -128.3455 28.5197 -168.6895 -2621.2190 -2088.4169 -721.7157 -96.6465 58.7727 -44.6086 0 -1074.5935417 6.084E-9 1.446E-5 13.9492989,-4.6476329,-9.301666,15.8205707,1.3744505,-0.3936083 C01 [X(C19H28N2O3)] 0.030037 0.6774057 0.2609549 @ -0.000032830 -0.000009546 0.000003551 0.000011891 -0.000021960 -0.000031281 0.000009610 -0.000004723 -0.000000261 0.000048900 -0.000043273 0.000050978 -0.000021582 0.000029770 0.000029649 -0.000015600 -0.000012792 -0.000032451 -0.000012240 0.000016580 0.000004094 -0.000039541 0.000021012 -0.000037055 0.000022493 -0.000009047 0.000033939 -0.000012465 -0.000020464 -0.000013187 0.000020271 -0.000011679 0.000002049 0.000039303 0.000002318 0.000002561 0.000007273 -0.000002080 0.000016073 0.000015520 0.000026885 -0.000005395 0.000014094 -0.000005013 -0.000007486 0.000006170 -0.000000065 -0.000025038 -0.000012587 0.000006051 0.000002236 -0.000015367 0.000002081 -0.000010325 0.000028204 -0.000009870 0.000010011 -0.000028984 0.000010326 0.000015656 -0.000010344 0.000008318 -0.000018026 -0.000004160 -0.000002469 0.000007156 -0.000005277 0.000046393 0.000022161 -0.000001651 0.000001505 0.000002237 0.000001772 -0.000004428 0.000003858 0.000007410 -0.000004460 0.000005723 -0.000010256 0.000004515 -0.000001242 0.000010811 -0.000006038 -0.000009951 0.000001063 -0.000001039 0.000003660 -0.000000944 -0.000003690 0.000002927 -0.000001785 0.000009034 -0.000005380 0.000001490 0.000000094 0.000006478 -0.000000183 -0.000005203 -0.000004953 -0.000002305 -0.000001379 0.000005164 -0.000002220 -0.000004287 -0.000000049 -0.000015529 -0.000001312 -0.000005964 0.000006875 0.000015889 -0.000002173 -0.000007678 0.000006519 0.000012044 -0.000003452 -0.000003419 0.000000234 -0.000002276 -0.000004086 -0.000008012 -0.000010829 0.000001154 -0.000001850 -0.000000441 0.000006717 0.000002732 0.000004108 -0.000000025 0.000006465 0.000003955 -0.000002781 0.000000602 0.000006086 0.000001882 0.000001312 -0.000002378 -0.000005711 0.000000533 0.000000880 0.000001496 -0.000004202 0.000008394 -0.000007208 -0.000011140 -0.000002196 -0.000005435 -0.000005862 0.000001150 -0.000002813 -0.000004636 -0.000003781 -0.000001228 -0.000004944 0.000001163 -0.000001016 -0.000003216 304.21489999999983 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000028981 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4514.inp" -scrdir="/scratch/" chk=000028981-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028981 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000183 0.000039 0.093128 0.023983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.266543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.0205093017 296 688 296 90 90 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 52 52 52 1.00e+00 60 F C19H28N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:21,22,24,19,18,15,16,23,17,13,10,14,11,8,12,6,7,9,20,4,5,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:52OOO1NNC3C3C3C3CC3C3C3CCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5;s6;s1s11;s7;s1s10;s5;s5;s12s13;s4;s8;s2s3s9;s15;s16;s2;s23;s10;s10;s11;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3376008 0.1118578 0.0888669 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= 20100 NPrTT= 101164 LenC2= 16372 LenP2D= 49199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.01D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.11700550831 -1074.14047154700 -0.023466038685 -1074.41642143626 -0.275949889262 -1073.35371119763 1.062710238626 -1074.49636410728 -1.142652909641 -1074.58987757372 -0.093513466443 -1074.59299308435 -0.003115510630 -1074.59335550842 -0.000362424073 -1074.59343464626 -0.000079137839 -1074.59352413799 -0.000089491731 -1074.59352094098 0.000003197011 -1074.59352502500 -0.000004084023 -1074.59352498003 0.000000044969 -1074.59352508357 -0.000000103541 -1074.59352508709 -0.000000003518 -1074.59352508720 -0.000000000105 -1074.59352508726 -0.000000000067 -1074.59352508724 0.000000000021 -1074.59352509 18 1.069242380129e+03 -6.598243452310e+03 2.407387037792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471976. IVT= 286142 IEndB= 286142 NGot= 4160749568 MDV= 3194376481 LenX= 3194376481 LenY= 3194288424 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979201077. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.46D+02 1.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.26D+02 2.40D+00. 156 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 9.59D-01 6.37D-02. 156 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.73D-04 1.81D-03. 86 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.35D-08 1.89D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.65D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.32D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.698 -3.034 268.414 -0.114 2.282 150.781 529.014 23.603 503.918 3.409 13.317 239.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4272.600S Wed May 3 13:40:32 2017 -18.78438 -18.77653 -18.73542 -14.05492 -13.98434 -10.01002 -9.95206 -9.95033 -9.94641 -9.94349 -9.93912 -9.92996 -9.91732 -9.91617 -9.91564 -9.90652 -9.90632 -9.90299 -9.89582 -9.89538 -9.88997 -9.88839 -9.88097 -9.87962 -0.98184 -0.95211 -0.91151 -0.90354 -0.83212 -0.76834 -0.73942 -0.70013 -0.69360 -0.68392 -0.68099 -0.67060 -0.64431 -0.63677 -0.61733 -0.57805 -0.56877 -0.55695 -0.54210 -0.53201 -0.51503 -0.50285 -0.49176 -0.47134 -0.45994 -0.43443 -0.42837 -0.42701 -0.42067 -0.42038 -0.41939 -0.40292 -0.39526 -0.39297 -0.38836 -0.37979 -0.37875 -0.37554 -0.37095 -0.36272 -0.35892 -0.35279 -0.34662 -0.34274 -0.34049 -0.33979 -0.33419 -0.33233 -0.32775 -0.31993 -0.31230 -0.31005 -0.30730 -0.30634 -0.30006 -0.28786 -0.28710 -0.28233 -0.26774 -0.24764 -0.24038 -0.23448 -0.20867 -0.18279 -0.17308 -0.15817 -0.05593 -0.03053 -0.00007 0.05675 0.06805 0.06863 0.07332 0.07776 0.08301 0.08548 0.08940 0.09677 0.09906 0.10410 0.11105 0.11947 0.12307 0.12374 0.12762 0.12997 0.13257 0.13686 0.14541 0.14837 0.14949 0.15548 0.16056 0.16528 0.16695 0.16906 0.17224 0.17707 0.18025 0.18312 0.18440 0.18488 0.18923 0.19050 0.19305 0.19818 0.19905 0.20473 0.20939 0.21055 0.21259 0.22013 0.22164 0.22514 0.22931 0.23035 0.24699 0.25326 0.26629 0.26745 0.26933 0.27287 0.27753 0.28122 0.28557 0.28689 0.29012 0.29364 0.30049 0.30635 0.30974 0.31515 0.32063 0.32182 0.32411 0.32674 0.33582 0.33849 0.34163 0.34398 0.35201 0.35736 0.36748 0.38114 0.38156 0.38540 0.38943 0.39053 0.39433 0.40251 0.40676 0.40833 0.41955 0.42607 0.43713 0.44647 0.45203 0.45587 0.46332 0.46828 0.47123 0.47444 0.48039 0.49448 0.49895 0.50320 0.52119 0.52595 0.52851 0.53861 0.55248 0.57302 0.57706 0.58512 0.61015 0.62505 0.65528 0.66599 0.66826 0.69667 0.71180 0.72493 0.74241 0.74379 0.79197 0.80034 0.80164 0.83493 0.84360 0.84506 0.86412 0.86869 0.87251 0.88490 0.89179 0.90501 0.90689 0.91153 0.93440 0.94524 0.95354 0.96054 0.96951 0.97807 0.99101 1.01061 1.01248 1.02487 1.02971 1.04400 1.05260 1.06572 1.07002 1.07524 1.07812 1.08028 1.08669 1.08867 1.09501 1.10462 1.11300 1.11848 1.12100 1.12715 1.13541 1.15048 1.15292 1.17392 1.18030 1.18628 1.20798 1.22671 1.25886 1.26222 1.27259 1.28076 1.29547 1.30266 1.34244 1.36972 1.39965 1.42197 1.47882 1.51074 1.52520 1.70467 1.78209 1.83613 22.30491 22.49472 22.50007 22.50502 22.53531 22.53942 22.55558 22.58248 22.59897 22.61492 22.62772 22.63592 22.64758 22.65104 22.65889 22.69169 22.73607 22.77153 22.82876 31.52860 31.54024 41.54046 41.57760 41.58557 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 52 O O O N N 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 H H -0.273808 -0.299526 -0.290863 -0.204470 -0.109580 0.214498 0.197373 0.252327 -0.046914 -0.406603 -0.518639 0.345823 -0.336678 -0.282883 -0.325628 -0.329089 -0.387141 -0.662300 -0.826744 0.164837 -0.670298 -0.668966 -0.210834 -0.680960 0.220263 0.213262 0.304834 0.235353 0.202534 0.222391 0.204547 0.189791 0.208171 0.192159 0.246784 0.256243 0.243029 0.242682 0.231541 0.316851 0.230833 0.211887 0.226371 0.206087 0.208660 0.225104 0.206349 0.224367 0.223853 0.224384 0.210716 0.228021 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 O O N N C C C C C C C C C C C C C C C C C C C -0.273808 -0.299526 -0.290863 -0.204470 -0.109580 0.214498 0.197373 0.252327 -0.046914 0.026922 -0.213805 0.345823 -0.101325 0.142043 0.068710 0.071241 -0.140357 0.079653 -0.047520 0.164837 -0.025953 -0.028853 0.237386 -0.017839 0.00000 4.65373327e-02 -7.01561216e-01 -1.83367957e-01 3.23698470e+02 -3.03382276e+00 2.68413602e+02 -1.14321765e-01 2.28170083e+00 1.50780751e+02 -9.9964 -2.3651 -0.0005 0.0005 0.0005 2.5196 12.2926 18.4330 26.4079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8477 18.3875 26.4008 32.2998 56.0346 65.2789 70.7508 77.6279 86.0401 88.1743 92.1722 110.9679 122.9326 138.9293 157.7858 169.2868 172.4118 175.7445 201.1969 215.1113 237.9795 243.9339 251.5042 265.0598 288.5634 296.8351 314.9807 323.2263 334.0532 367.8040 385.3315 390.3078 399.5882 431.1895 442.3447 455.8612 494.2939 505.0381 563.9260 609.0338 610.2633 633.1931 670.2477 708.8702 725.1291 742.0551 763.0932 765.8530 794.2155 796.5794 798.2564 802.6445 813.7058 829.4776 853.0084 889.5688 913.8519 921.9779 931.6938 973.7301 986.4133 992.1130 1016.1083 1039.1471 1046.4544 1060.5858 1063.0193 1074.9855 1083.3171 1084.5138 1094.9203 1109.8149 1119.9002 1122.4944 1132.7285 1135.6054 1153.0911 1161.9248 1167.4949 1207.9236 1223.7835 1234.5651 1245.2913 1268.2521 1276.6933 1284.5594 1288.9264 1295.6630 1328.4681 1346.1665 1359.6000 1362.5892 1366.4992 1385.6401 1386.8266 1388.6000 1395.3380 1396.1868 1411.0386 1419.6111 1440.5741 1455.2946 1460.6443 1461.8262 1463.4575 1464.5765 1469.9204 1470.7627 1472.3009 1474.8801 1479.6854 1482.3809 1485.2384 1486.6726 1488.8459 1490.2508 1497.3910 1498.2465 1539.7026 1590.6291 1604.3991 1630.0105 2855.1224 2864.3798 2909.3265 2959.3076 2968.9155 2980.8421 2982.8298 2983.1438 2990.7775 3006.4777 3023.1990 3025.0043 3033.3751 3041.8153 3058.5877 3060.9440 3062.5219 3074.6719 3075.9283 3086.9989 3087.5797 3091.6156 3100.5092 3108.0975 3122.7016 3140.9428 3169.7119 3205.0292 3.4457 3.7651 3.9585 3.1126 3.3086 2.9990 2.2238 1.4681 2.5316 2.1514 2.7859 3.5636 2.6375 2.6167 2.6555 2.2793 2.5899 1.0807 2.0783 1.3481 4.1772 3.0618 1.2961 2.0458 2.8316 2.4188 2.7591 5.2260 3.2727 4.5116 3.9406 6.6327 4.2863 3.2036 2.9939 3.1534 3.7536 3.9897 4.8572 3.7936 3.9171 5.3234 5.6507 4.8751 6.9398 3.5399 4.5619 4.0546 1.2151 1.1594 1.1077 1.5285 1.2368 3.4701 5.1411 1.4680 1.8957 2.9173 1.3268 7.9381 2.6501 2.3762 1.9685 2.9970 1.4903 2.3348 1.8110 1.9061 2.6572 2.1452 2.7696 2.2081 1.3128 1.7094 1.3128 1.4644 2.1674 1.4386 2.9375 2.2382 4.6194 1.6773 1.1361 1.7947 1.1458 1.2017 1.2461 2.4012 1.3683 1.8096 1.3473 1.6551 1.7923 1.2351 1.2790 1.5104 1.4039 1.2612 2.6322 4.3172 1.1859 2.1923 1.0906 1.0569 1.0443 3.5011 1.0642 1.0420 1.0878 1.0686 1.1087 1.3128 1.0990 1.0782 1.1240 1.1063 1.0538 1.3692 5.0982 7.7633 9.9338 7.7292 1.0720 1.0713 1.0702 1.0573 1.0391 1.0355 1.0357 1.0366 1.0355 1.0580 1.0906 1.0989 1.0876 1.0973 1.1017 1.0941 1.1061 1.0986 1.0980 1.1003 1.0987 1.1004 1.1026 1.0965 1.0970 1.0886 1.0960 1.0909 0.0002 0.0008 0.0016 0.0019 0.0061 0.0075 0.0066 0.0052 0.0110 0.0099 0.0139 0.0259 0.0235 0.0298 0.0390 0.0385 0.0454 0.0197 0.0496 0.0368 0.1394 0.1073 0.0483 0.0847 0.1389 0.1256 0.1613 0.3217 0.2152 0.3596 0.3447 0.5953 0.4032 0.3509 0.3451 0.3861 0.5403 0.5996 0.9101 0.8290 0.8595 1.2575 1.4956 1.4433 2.1499 1.1484 1.5651 1.4012 0.4516 0.4335 0.4159 0.5802 0.4825 1.4067 2.2040 0.6844 0.9328 1.4611 0.6786 4.4345 1.5193 1.3780 1.1975 1.9067 0.9616 1.5474 1.2057 1.2978 1.8373 1.4866 1.9563 1.6024 0.9701 1.2690 0.9924 1.1127 1.6979 1.1443 2.3591 1.9241 4.0761 1.5062 1.0380 1.7008 1.1004 1.1683 1.2197 2.3750 1.4227 1.9321 1.4673 1.8105 1.9718 1.3972 1.4494 1.7159 1.6105 1.4485 3.0878 5.1261 1.4500 2.7356 1.3709 1.3307 1.3178 4.4247 1.3548 1.3280 1.3893 1.3695 1.4302 1.6997 1.4283 1.4040 1.4679 1.4476 1.3921 1.8109 7.1210 11.5726 15.0657 12.0995 5.1485 5.1787 5.3369 5.4552 5.3963 5.4210 5.4290 5.4350 5.4574 5.6347 5.8731 5.9248 5.8961 5.9821 6.0723 6.0397 6.1121 6.1190 6.1206 6.1780 6.1711 6.1968 6.2452 6.2411 6.3026 6.3278 6.4876 6.6024 0.0161 0.1999 0.1423 1.5619 0.8657 0.1092 3.9088 0.3560 0.0134 0.4759 1.2647 2.8701 0.3640 1.8594 0.4401 1.1437 1.0881 0.3177 3.6089 0.4066 3.6291 2.0676 1.0863 0.2313 2.7542 1.2065 2.3528 1.2150 10.1538 8.7523 3.4798 0.1452 0.1485 2.4531 4.4320 1.9300 5.3395 15.6489 7.4019 6.7670 2.4420 0.0416 0.8885 12.2417 6.8090 14.4308 1.2015 3.7527 7.4570 8.9774 1.9317 49.6102 6.4793 4.2861 6.8722 20.1834 2.8701 47.4946 0.0369 23.5364 63.1349 50.6220 8.0776 203.2314 5.0886 23.1101 26.4881 18.8012 211.2373 1.9053 16.0944 1.6454 0.5199 8.6114 23.3588 5.4480 56.9518 41.7379 301.0847 38.8506 20.8225 18.7960 0.0556 1.8194 2.7272 17.5942 26.6445 43.3818 11.2089 29.4652 2.6489 8.1120 19.7373 18.6491 19.1415 3.9582 45.7771 15.0464 129.6210 7.4484 46.5707 149.5327 10.2583 3.0268 12.7169 19.8715 3.3734 23.1580 5.5414 10.8345 34.7276 70.7923 11.8749 21.1538 5.1838 28.4193 6.6140 11.9529 93.1953 61.4896 296.1638 137.4737 36.6530 179.6870 78.1030 33.2840 50.9491 33.1368 29.9861 68.8739 20.8432 27.9917 13.4360 23.2047 19.2378 17.4789 22.0568 36.4139 8.4737 39.0810 80.5125 62.3173 38.1401 38.3294 48.2363 2.0612 8.2031 9.8477 9.9083 8.5478 8 8 8 7 7 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 1 1 0.00 -0.01 0.05 -0.01 -0.01 0.07 -0.01 0.00 0.02 0.00 0.01 -0.05 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 0.00 -0.01 0.03 0.02 0.08 0.02 -0.01 -0.13 -0.08 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 0.01 -0.05 -0.01 0.00 0.03 0.05 0.22 0.01 -0.01 -0.13 -0.22 -0.01 -0.01 0.11 -0.01 -0.01 0.18 -0.01 0.05 0.10 0.01 -0.07 0.10 0.00 -0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 0.01 0.01 0.02 0.01 0.02 0.07 -0.04 0.00 0.06 0.12 -0.02 -0.18 -0.08 -0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 0.01 -0.10 0.02 0.00 -0.09 -0.02 0.02 -0.09 0.02 0.00 -0.07 -0.01 0.01 -0.03 -0.02 0.02 -0.07 0.04 0.23 0.06 0.08 0.24 -0.09 0.06 0.29 0.05 -0.02 -0.07 -0.25 -0.01 -0.09 -0.26 0.01 -0.21 -0.25 -0.05 0.01 0.10 0.03 -0.02 0.10 -0.05 0.00 0.19 -0.01 -0.02 0.21 0.03 -0.03 0.19 0.00 0.00 -0.13 -0.01 -0.01 -0.03 -0.02 -0.01 0.09 0.00 0.00 0.05 0.00 0.00 0.01 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