Gaussian 09 GINC-KIMIK2079 CBGUSER 000178759 EM64L-G09RevD.01 13-Sep-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 380.2297999999997 0 1 AuxInfo=1/0/N:26,17,23,19,28,21,29,27,20,16,15,24,18,14,13,25,22,12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.2,20.2,21.2/rA:51OOOOONNNN2N2N2CCCCCCC3CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s8;s16;s6s16;s6s17;s18;s4s15;s7s10;s6;s9s22;s8s11s24;s20s23;s7s9;s5s20;s10s11;s12;s13;s14;s15;s16;s17;s17;s19;s19;s21;s21;s8;s23;s26;s27;s2;s3;s28;s28;s4;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20342.inp" -scrdir="/scratch/" chk=000178759.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178759 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 26 27 28 28 29 12 15 13 45 14 46 21 49 28 51 18 19 23 12 22 27 16 25 41 24 27 22 29 25 29 13 30 14 31 15 32 21 33 17 18 34 19 35 36 20 37 38 26 28 39 40 24 26 42 25 43 44 47 48 50 1.4407 1.4464 1.413 0.9723 1.4276 0.9725 1.4167 0.9727 1.4283 0.9724 1.3634 1.4492 1.3478 1.4611 1.3658 1.3697 1.4422 1.385 1.0143 1.3723 1.3168 1.3415 1.3509 1.3654 1.3549 1.5211 1.0972 1.516 1.0961 1.5255 1.0937 1.5223 1.0959 1.5579 1.4823 1.098 1.5394 1.0989 1.095 1.3701 1.0937 1.0924 1.4301 1.4739 1.0935 1.0942 1.3857 1.3865 1.081 1.4019 1.0816 1.0815 1.0951 1.0951 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 12 13 14 21 28 18 18 19 12 12 22 16 16 25 24 22 25 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 21 8 8 8 17 17 18 16 16 16 19 19 35 6 6 16 6 6 6 17 17 37 18 18 26 4 4 4 15 15 39 7 7 10 6 6 26 9 9 22 8 8 11 20 20 23 7 7 9 5 5 5 20 20 47 10 10 11 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 15 45 46 49 51 19 23 23 22 27 27 25 41 41 27 29 29 7 13 30 13 30 30 12 14 31 14 31 31 13 15 32 15 32 32 14 21 33 21 33 33 17 18 34 18 34 34 19 35 36 35 36 36 16 20 20 17 37 38 37 38 38 26 28 28 15 39 40 39 40 40 10 24 24 26 42 42 22 25 25 11 24 24 23 43 43 9 44 44 20 47 48 47 48 48 11 50 50 108.8029 108.0219 107.3306 107.4991 106.9384 113.4455 111.8523 134.6988 126.8699 126.0388 107.0913 123.6644 118.7314 117.5579 104.8446 110.4552 118.25 109.7159 106.1565 107.9 114.0507 106.5734 112.3078 111.8963 113.0531 108.6584 101.4776 111.317 110.3408 109.4748 108.8084 107.8425 102.308 113.4206 114.8034 106.4266 108.3747 106.5695 112.947 112.3342 109.8546 110.2498 116.242 110.9198 101.2749 109.9866 107.6967 105.9998 110.4947 112.3385 108.9243 112.0373 107.044 111.0774 107.7944 141.127 101.9009 107.7123 109.7335 112.3661 113.057 111.4972 106.028 127.1746 126.7973 108.6742 108.1842 108.149 112.5549 110.7902 108.3642 127.5816 105.1834 127.235 105.9349 122.607 131.4579 110.7298 131.6672 117.603 120.9443 121.4353 117.6203 108.3875 126.6117 125.0007 112.1509 122.3458 125.5033 110.0618 108.3141 108.2199 111.148 110.8426 108.1591 128.8365 115.632 115.5315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 15 15 15 12 12 12 45 45 45 46 46 46 49 49 49 51 51 51 19 19 23 23 18 18 18 23 23 23 18 18 19 19 22 22 22 27 27 27 12 12 27 27 12 12 22 22 25 25 25 41 41 41 16 16 41 41 27 27 24 24 29 29 22 22 29 29 25 25 1 1 1 7 7 7 30 30 30 2 2 2 12 12 12 31 31 31 3 3 3 13 13 13 32 32 32 1 1 1 14 14 14 33 33 33 8 8 8 18 18 18 34 34 34 8 8 17 17 34 34 16 16 16 35 35 35 36 36 36 6 6 16 16 18 18 28 28 18 18 18 26 26 26 7 7 10 10 6 6 42 42 9 9 22 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 15 15 15 13 13 13 14 14 14 21 21 21 28 28 28 18 18 18 18 19 19 19 19 19 19 23 23 23 23 12 12 12 12 12 12 22 22 22 22 27 27 27 27 16 16 16 16 16 16 25 25 25 25 24 24 27 27 22 22 29 29 25 25 29 29 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 28 28 28 28 28 28 24 24 24 24 26 26 26 26 25 25 25 25 7 13 30 14 21 33 12 14 31 13 15 32 15 39 40 20 47 48 16 20 16 20 17 37 38 17 37 38 26 42 26 42 1 13 30 1 13 30 10 24 10 24 9 44 9 44 17 18 34 17 18 34 11 24 11 24 22 25 7 44 7 24 11 50 8 24 10 50 2 14 31 2 14 31 2 14 31 3 15 32 3 15 32 3 15 32 1 21 33 1 21 33 1 21 33 4 39 40 4 39 40 4 39 40 19 35 36 19 35 36 19 35 36 6 20 6 20 6 20 6 37 38 6 37 38 6 37 38 26 28 26 28 23 43 23 43 5 47 48 5 47 48 9 25 9 25 20 43 20 43 8 11 8 11 -140.6023 -16.9229 103.6653 -7.4793 114.2722 -127.5496 -60.0379 53.7978 176.647 -177.0599 -66.0028 59.1104 -59.8453 62.647 179.8183 179.8967 58.198 -58.8389 0.3033 179.9917 179.7332 -0.5785 15.1161 -103.2786 135.1704 -164.1394 77.4659 -44.0851 0.4761 -179.6605 179.7402 -0.3964 32.9093 -86.0132 149.4799 -147.1139 93.9636 -30.5432 0.0378 -179.9722 -179.9426 0.0474 179.9692 -0.1165 -0.0502 179.8641 80.7883 -164.7422 -41.2881 -96.6707 17.7989 141.253 0.0439 179.9935 177.5305 -2.5199 0.0019 179.9734 0.0296 -179.8814 179.991 0.003 0.0057 -179.9985 179.9358 -0.0157 0.001 -179.9948 155.0464 34.2326 -83.1532 -84.0289 155.1573 37.7715 37.3528 -83.461 159.1532 -42.1415 -157.4295 78.3461 77.8568 -37.4312 -161.6556 -164.0512 80.6608 -43.5635 -87.1293 154.0737 29.1372 28.643 -90.154 144.9094 151.9415 33.1445 -91.7921 61.8646 -57.9419 -179.4487 179.5244 59.7178 -61.789 -54.2031 -174.0097 64.4835 147.5265 29.6631 -89.8018 23.8765 -93.9868 146.5483 -89.8477 152.289 32.8241 -134.8063 45.6666 -15.3499 165.123 100.0829 -79.4443 -23.7983 91.2215 -141.4908 95.1062 -149.8739 -22.5863 -146.6609 -31.6411 95.6466 0.4222 -179.4684 179.9589 0.0682 -0.1426 179.8719 179.7486 -0.2369 -90.1326 29.864 150.1843 89.9987 -150.0047 -29.6844 -0.0314 179.9926 179.9586 -0.0173 -0.1946 179.7912 179.959 -0.0552 0.1017 -179.9471 -179.9284 0.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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= 23871 NPrTT= 122940 LenC2= 18348 LenP2D= 55946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.24D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00424 0.00463 0.00646 0.00726 0.00951 0.01055 0.01338 0.01359 0.01461 0.01512 0.01625 0.01657 0.01704 0.01781 0.01945 0.02031 0.02094 0.02136 0.02188 0.02249 0.02256 0.02304 0.02320 0.02340 0.02485 0.02737 0.03039 0.03200 0.03441 0.03554 0.03829 0.04261 0.04369 0.04826 0.05074 0.05321 0.05357 0.05466 0.05537 0.05765 0.05899 0.05998 0.06095 0.06264 0.06502 0.06911 0.06994 0.07113 0.07582 0.07814 0.07886 0.08225 0.08280 0.08945 0.09680 0.10677 0.10874 0.11486 0.11541 0.13164 0.14011 0.14076 0.14923 0.15905 0.15959 0.15993 0.15999 0.16058 0.16312 0.16730 0.16919 0.17918 0.19161 0.20756 0.20823 0.20988 0.22185 0.22902 0.23053 0.23269 0.23904 0.24511 0.24772 0.25036 0.25126 0.26189 0.26957 0.27433 0.27704 0.28099 0.28794 0.29563 0.29878 0.31632 0.33106 0.33743 0.33875 0.33978 0.34080 0.34138 0.34212 0.34237 0.34280 0.34382 0.34395 0.34403 0.34492 0.34548 0.35161 0.35367 0.35460 0.35795 0.35814 0.35873 0.36620 0.36996 0.37217 0.38304 0.38459 0.40017 0.41003 0.41774 0.42391 0.43390 0.44091 0.44358 0.45749 0.46710 0.47850 0.48073 0.48788 0.49089 0.50101 0.51536 0.51845 0.52679 0.52877 0.53131 0.53714 0.54474 0.57002 0.60850 0.61854 0.83352 0.90298 1.09220 RFO step: Lambda=-2.09570097D-07. 1 2 0.00078316 0.00000036 0.00000013 0.00000004 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 R54 R55 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 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.74391 2.83750 2.73187 1.88531 2.78717 1.86552 2.71689 1.94199 2.82807 1.91211 2.62223 2.79810 2.63123 2.79020 2.65905 2.64793 2.78339 2.56835 1.99188 2.66565 2.53914 2.58841 2.58895 2.61159 2.57029 2.96051 2.09310 2.93518 2.08195 2.90491 2.09232 2.94347 2.08638 2.97103 2.85593 2.09522 2.95652 2.08610 2.08175 2.65561 2.09161 2.08520 2.73273 2.84741 2.10936 2.09183 2.68455 2.66061 2.05510 2.71196 2.05949 2.05423 2.09792 2.08945 2.06778 1.90679 1.85583 1.93663 1.84044 1.97778 1.96569 1.91654 2.39481 2.26946 2.15436 1.85878 2.16402 1.98706 2.03851 1.82174 1.97231 2.06375 1.92156 1.87366 1.92076 1.99210 1.85880 1.89677 1.96924 1.98007 1.86645 1.77768 1.92908 1.94239 1.80090 1.99475 1.92957 1.79906 1.96599 1.96396 1.83438 1.93487 1.83214 1.94550 1.98885 1.92285 2.05316 1.88726 1.88162 1.77289 1.89806 1.97223 1.82878 1.89096 1.95748 1.91949 1.96854 1.89668 1.92700 1.90318 2.44427 1.78016 1.93149 1.93685 1.95115 1.96824 1.89471 1.84329 2.19112 2.24209 1.95440 1.94330 1.87906 1.91066 1.89320 1.88085 2.27680 1.83491 2.16890 1.86503 2.13808 2.28002 1.93470 2.28995 2.05663 2.10938 2.11009 2.06354 1.89623 2.19847 2.18826 1.97423 2.12447 2.18444 1.89421 1.90341 1.89814 1.94862 1.92496 1.89382 2.23824 2.01692 2.02803 -2.27761 -0.09962 1.96183 -0.30314 1.80111 -2.40618 -1.46853 0.54182 2.69003 -3.07335 -1.13352 1.10368 -1.29096 0.85463 2.91268 2.53208 0.40573 -1.65660 0.01690 -3.01241 3.06060 0.03129 0.29844 -1.77961 2.39888 -2.70736 1.49777 -0.60692 -0.02235 3.12947 2.98603 -0.14533 0.64232 -1.46599 2.72425 -2.54117 1.63371 -0.45923 -0.13573 3.08192 3.04232 -0.02321 -3.09670 0.03564 0.01144 -3.13940 1.75618 -2.53389 -0.39616 -1.85313 0.13999 2.27772 -0.47817 2.64285 -3.13955 -0.01853 -0.02112 -3.09349 0.00577 -3.12621 -3.03413 0.01858 -0.03849 3.10286 -3.09593 0.06570 -0.00427 3.13756 2.58226 0.45342 -1.61206 -1.56617 2.58817 0.52268 0.50532 -1.62352 2.59418 -0.66191 -2.74271 1.41922 1.45945 -0.62134 -2.74260 -2.76778 1.43461 -0.68665 -1.36082 2.82515 0.63543 0.58013 -1.51710 2.57637 2.70275 0.60553 -1.58419 0.72043 -1.44354 2.79162 2.75739 0.59342 -1.45460 -1.29991 2.81930 0.77128 2.54372 0.49519 -1.59826 0.48830 -1.56023 2.62951 -1.59546 2.63920 0.54575 -2.49377 0.48213 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0.00001 0.00002 -0.00009 0.00005 0.00001 -0.00004 0.00019 -0.00019 0.00001 -0.00008 -0.00006 0.00004 0.00008 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00005 -0.00005 0.00006 -0.00001 0.00011 0.00003 -0.00005 0.00007 -0.00014 -0.00001 0.00001 0.00003 -0.00005 -0.00017 -0.00012 -0.00014 -0.00004 -0.00009 0.00001 0.00010 0.00003 0.00006 -0.00071 -0.00070 -0.00070 -0.00028 -0.00028 -0.00034 0.00030 0.00014 0.00017 0.00005 0.00027 -0.00030 -0.00008 0.00013 0.00023 0.00019 0.00061 0.00071 0.00067 -0.00014 -0.00018 -0.00061 -0.00065 0.00086 0.00089 0.00088 0.00064 0.00067 0.00066 -0.00022 -0.00025 -0.00003 -0.00006 -0.00007 0.00028 -0.00025 0.00010 -0.00088 -0.00083 -0.00084 0.00014 0.00019 0.00018 0.00056 0.00042 -0.00047 -0.00061 -0.00047 -0.00015 0.00044 0.00008 -0.00023 -0.00020 0.00026 -0.00015 -0.00020 -0.00006 -0.00013 0.00027 0.00018 0.00021 0.00020 0.00013 0.00016 0.00015 0.00015 0.00018 0.00017 -0.00022 -0.00022 -0.00021 -0.00026 -0.00025 -0.00025 -0.00024 -0.00023 -0.00023 0.00013 0.00015 0.00008 0.00018 0.00020 0.00013 0.00014 0.00016 0.00009 0.00002 0.00009 0.00000 -0.00004 0.00003 -0.00006 -0.00003 0.00004 -0.00005 0.00034 0.00035 0.00032 0.00026 0.00026 0.00024 0.00040 0.00040 0.00038 -0.00028 -0.00062 -0.00020 -0.00053 -0.00037 -0.00070 -0.00024 -0.00026 -0.00028 -0.00023 -0.00026 -0.00027 -0.00015 -0.00017 -0.00019 0.00027 -0.00008 0.00060 0.00025 -0.00035 0.00009 -0.00003 0.00042 0.00020 0.00035 0.00028 -0.00020 -0.00006 -0.00012 0.00033 0.00006 0.00031 0.00003 0.00031 -0.00014 0.00035 -0.00009 -0.00010 -0.00024 0.00024 0.00011 2.74399 2.83761 2.73181 1.88531 2.78727 1.86552 2.71699 1.94191 2.82804 1.91231 2.62225 2.79807 2.63124 2.79014 2.65909 2.64790 2.78318 2.56835 1.99185 2.66563 2.53917 2.58842 2.58894 2.61160 2.57033 2.96051 2.09311 2.93521 2.08195 2.90483 2.09232 2.94344 2.08638 2.97107 2.85597 2.09524 2.95653 2.08611 2.08175 2.65568 2.09162 2.08519 2.73275 2.84743 2.10935 2.09183 2.68448 2.66058 2.05510 2.71197 2.05949 2.05423 2.09792 2.08948 2.06779 1.90675 1.85578 1.93664 1.84035 1.97773 1.96569 1.91658 2.39474 2.26935 2.15446 1.85878 2.16413 1.98718 2.03870 1.82179 1.97229 2.06375 1.92148 1.87363 1.92081 1.99219 1.85878 1.89674 1.96924 1.98008 1.86645 1.77762 1.92912 1.94241 1.80096 1.99473 1.92957 1.79905 1.96596 1.96398 1.83434 1.93488 1.83213 1.94547 1.98882 1.92293 2.05321 1.88732 1.88170 1.77287 1.89795 1.97215 1.82869 1.89099 1.95744 1.91951 1.96859 1.89670 1.92695 1.90317 2.44430 1.78016 1.93151 1.93686 1.95106 1.96829 1.89472 1.84325 2.19131 2.24190 1.95441 1.94322 1.87900 1.91070 1.89328 1.88087 2.27676 1.83494 2.16891 1.86500 2.13808 2.28005 1.93465 2.28994 2.05667 2.10940 2.11010 2.06351 1.89629 2.19848 2.18821 1.97418 2.12453 2.18444 1.89432 1.90344 1.89808 1.94868 1.92482 1.89382 2.23826 2.01695 2.02798 -2.27778 -0.09974 1.96169 -0.30318 1.80102 -2.40616 -1.46843 0.54185 2.69009 -3.07406 -1.13422 1.10298 -1.29123 0.85435 2.91234 2.53238 0.40587 -1.65644 0.01695 -3.01214 3.06029 0.03121 0.29857 -1.77939 2.39907 -2.70675 1.49848 -0.60625 -0.02249 3.12929 2.98542 -0.14598 0.64318 -1.46510 2.72513 -2.54052 1.63438 -0.45858 -0.13595 3.08167 3.04229 -0.02327 -3.09678 0.03592 0.01119 -3.13930 1.75529 -2.53472 -0.39700 -1.85299 0.14018 2.27790 -0.47761 2.64328 -3.14002 -0.01914 -0.02159 -3.09365 0.00621 -3.12613 -3.03436 0.01838 -0.03823 3.10272 -3.09613 0.06563 -0.00440 3.13784 2.58245 0.45363 -1.61186 -1.56605 2.58832 0.52283 0.50547 -1.62334 2.59435 -0.66213 -2.74293 1.41901 1.45920 -0.62160 -2.74285 -2.76802 1.43437 -0.68687 -1.36068 2.82530 0.63551 0.58031 -1.51689 2.57650 2.70289 0.60569 -1.58410 0.72044 -1.44345 2.79162 2.75735 0.59345 -1.45466 -1.29995 2.81934 0.77124 2.54407 0.49554 -1.59794 0.48856 -1.55996 2.62975 -1.59506 2.63960 0.54612 -2.49405 0.48152 -0.32232 2.65325 1.70774 -1.59988 -0.48078 1.58328 -2.55918 1.54814 -2.67099 -0.53026 -2.61471 -0.55065 1.59007 -0.02643 2.99935 -3.00342 0.02236 0.01266 3.13306 -3.00859 0.11181 -1.03553 1.06309 -3.11316 1.96347 -2.22110 -0.11416 0.02836 3.11080 -3.04323 0.03921 0.00566 -3.11490 3.13592 0.01537 -0.13469 2.98672 3.08039 -0.08138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000023 0.003714 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092799e-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 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 26 27 28 28 29 12 15 13 45 14 46 21 49 28 51 18 19 23 12 22 27 16 25 41 24 27 22 29 25 29 13 30 14 31 15 32 21 33 17 18 34 19 35 36 20 37 38 26 28 39 40 24 26 42 25 43 44 47 48 50 1.452 1.5015 1.4456 0.9977 1.4749 0.9872 1.4377 1.0277 1.4965 1.0118 1.3876 1.4807 1.3924 1.4765 1.4071 1.4012 1.4729 1.3591 1.0541 1.4106 1.3437 1.3697 1.37 1.382 1.3601 1.5666 1.1076 1.5532 1.1017 1.5372 1.1072 1.5576 1.1041 1.5722 1.5113 1.1087 1.5645 1.1039 1.1016 1.4053 1.1068 1.1034 1.4461 1.5068 1.1162 1.1069 1.4206 1.4079 1.0875 1.4351 1.0898 1.087 1.1102 1.1057 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A96 A97 A98 12 13 14 21 28 18 18 19 12 12 22 16 16 25 24 22 25 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 21 8 8 8 17 17 18 16 16 16 19 19 35 6 6 16 6 6 6 17 17 37 18 18 26 4 4 4 15 15 39 7 7 10 6 6 26 9 9 22 8 8 11 20 20 23 7 7 9 5 5 5 20 20 47 10 10 11 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 15 45 46 49 51 19 23 23 22 27 27 25 41 41 27 29 29 7 13 30 13 30 30 12 14 31 14 31 31 13 15 32 15 32 32 14 21 33 21 33 33 17 18 34 18 34 34 19 35 36 35 36 36 16 20 20 17 37 38 37 38 38 26 28 28 15 39 40 39 40 40 10 24 24 26 42 42 22 25 25 11 24 24 23 43 43 9 44 44 20 47 48 47 48 48 11 50 50 109.2511 106.3314 110.9607 105.4495 113.3182 112.6257 109.8099 137.2124 130.0305 123.4357 106.5003 123.9893 113.8502 116.7981 104.3778 113.0048 118.244 110.0971 107.3531 110.0515 114.1389 106.5012 108.6769 112.8294 113.4499 106.9399 101.8533 110.5282 111.2907 103.1842 114.2909 110.5564 103.0788 112.6429 112.5269 105.1021 110.8596 104.9742 111.4689 113.9526 110.1709 117.6373 108.1322 107.8087 101.5791 108.7506 113.0005 104.7813 108.3438 112.1556 109.9785 112.7892 108.6715 110.409 109.0441 140.0466 101.9954 110.6664 110.9732 111.7926 112.7718 108.5587 105.6128 125.5419 128.4624 111.979 111.3431 107.662 109.4727 108.4722 107.7646 130.4509 105.1327 124.269 106.8582 122.5028 130.6358 110.85 131.2047 117.8361 120.8585 120.899 118.2323 108.646 125.9633 125.378 113.1153 121.7229 125.1595 108.5303 109.0575 108.7551 111.6474 110.2921 108.5082 128.2418 115.5609 116.1973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 15 15 15 12 12 12 45 45 45 46 46 46 49 49 49 51 51 51 19 19 23 23 18 18 18 23 23 23 18 18 19 19 22 22 22 27 27 27 12 12 27 27 12 12 22 22 25 25 25 41 41 41 16 16 41 41 27 27 24 24 29 29 22 22 29 29 25 25 1 1 1 7 7 7 30 30 30 2 2 2 12 12 12 31 31 31 3 3 3 13 13 13 32 32 32 1 1 1 14 14 14 33 33 33 8 8 8 18 18 18 34 34 34 8 8 17 17 34 34 16 16 16 35 35 35 36 36 36 6 6 16 16 18 18 28 28 18 18 18 26 26 26 7 7 10 10 6 6 42 42 9 9 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 12 12 12 15 15 15 13 13 13 14 14 14 21 21 21 28 28 28 18 18 18 18 19 19 19 19 19 19 23 23 23 23 12 12 12 12 12 12 22 22 22 22 27 27 27 27 16 16 16 16 16 16 25 25 25 25 24 24 27 27 22 22 29 29 25 25 29 29 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 28 28 28 28 28 28 24 24 24 24 26 26 26 26 25 25 25 7 13 30 14 21 33 12 14 31 13 15 32 15 39 40 20 47 48 16 20 16 20 17 37 38 17 37 38 26 42 26 42 1 13 30 1 13 30 10 24 10 24 9 44 9 44 17 18 34 17 18 34 11 24 11 24 22 25 7 44 7 24 11 50 8 24 10 50 2 14 31 2 14 31 2 14 31 3 15 32 3 15 32 3 15 32 1 21 33 1 21 33 1 21 33 4 39 40 4 39 40 4 39 40 19 35 36 19 35 36 19 35 36 6 20 6 20 6 20 6 37 38 6 37 38 6 37 38 26 28 26 28 23 43 23 43 5 47 48 5 47 48 9 25 9 25 20 43 20 43 8 11 8 -130.4973 -5.7076 112.4048 -17.3688 103.1959 -137.8637 -84.1406 31.0438 154.1273 -176.0902 -64.9459 63.2362 -73.9665 48.9668 166.8841 145.0775 23.2466 -94.9163 0.9685 -172.5982 175.3594 1.7928 17.0993 -101.9644 137.4456 -155.1205 85.8158 -34.7742 -1.2808 179.3055 171.087 -8.3267 36.8021 -83.995 156.088 -145.5981 93.6048 -26.3122 -7.7769 176.581 174.312 -1.3301 -177.4281 2.0422 0.6553 -179.8744 100.6215 -145.1811 -22.6984 -106.1765 8.0209 130.5035 -27.397 151.4244 -179.8832 -1.0619 -1.21 -177.2442 0.3303 -179.1185 -173.843 1.0647 -2.2053 177.7809 -177.3836 3.7643 -0.2447 179.7691 147.9529 25.9791 -92.3644 -89.7352 148.2911 29.9475 28.9528 -93.021 148.6355 -37.9248 -157.1458 81.3153 83.6206 -35.6004 -157.1393 -158.5822 82.1968 -39.342 -77.969 161.869 36.4073 33.2388 -86.9232 147.6151 154.8562 34.6942 -90.7675 41.2774 -82.7089 159.9483 157.9867 34.0004 -83.3424 -74.4796 161.5341 44.1913 145.7445 28.3725 -91.5733 27.9777 -89.3943 150.6599 -91.4131 151.2148 31.269 -142.8824 27.6242 -18.4559 152.0506 97.8675 -91.6259 -27.533 90.7304 -146.6141 88.715 -153.0216 -30.3661 -149.8034 -31.54 91.1155 -1.5297 171.8545 -172.1178 1.2664 0.7457 179.5059 -172.3781 6.3821 -59.3433 60.8906 -178.3872 112.51 -127.2561 -6.5339 1.6059 178.2325 -174.3819 2.2447 0.3066 -178.4627 179.6551 0.8858 -7.7116 171.14 176.4799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2297999999997 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2297999999997 AuxInfo=1/0/N:26,17,23,19,28,21,29,27,20,16,15,24,18,14,13,25,22,12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.2,20.2,21.2/rA:51OOOOONNNN2N2N2CCCCCCC3CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s8;s16;s6s16;s6s17;s18;s4s15;s7s10;s6;s9s22;s8s11s24;s20s23;s7s9;s5s20;s10s11;s12;s13;s14;s15;s16;s17;s17;s19;s19;s21;s21;s8;s23;s26;s27;s2;s3;s28;s28;s4;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306413 0.0731135 0.0652798 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= 310 310 311 311 311 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 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= 23871 NPrTT= 122940 LenC2= 18635 LenP2D= 56912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.32D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1401.48153132990 -1401.51178587258 -0.030254542686 -1401.85788265192 -0.346096779336 -1401.87710898817 -0.019226336247 -1401.90379870989 -0.026689721722 -1401.90865212278 -0.004853412885 -1401.90916427563 -0.000512152854 -1401.90919979179 -0.000035516158 -1401.90936131803 -0.000161526247 -1401.90936679120 -0.000005473161 -1401.90936525341 0.000001537781 -1401.90937019500 -0.000004941590 -1401.90937028506 -0.000000090058 -1401.90937028853 -0.000000003467 -1401.90937028900 -0.000000000473 -1401.90937028903 -0.000000000025 -1401.90937028907 -0.000000000045 -1401.90937029 17 1.397957068443e+03 -8.886618937637e+03 3.281885156005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 9.17556835e-01 -4.34785694e-02 -2.52020654e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012992203 -0.010502774 0.018710257 -0.013489769 -0.006166178 -0.026380651 0.000672710 -0.033271176 -0.003715281 0.009083622 0.023838358 0.019701321 0.008954146 -0.020161090 -0.026987504 0.014777020 0.016139308 -0.019003736 0.036308578 -0.002016880 0.004757528 0.023956079 0.000166202 0.010628747 -0.030800107 -0.023172366 -0.007664791 0.006671891 0.019763263 0.002131383 -0.012875493 0.006011676 0.000196613 -0.018184857 -0.000268856 0.012308756 0.006070400 -0.001128724 -0.002321499 0.006548481 0.022536608 0.004772309 0.010433410 0.018500314 -0.014330385 0.000293408 0.013875109 -0.006378312 0.000014879 0.014672504 -0.008134768 0.013745178 -0.005431791 0.001166594 -0.001184534 0.004399280 -0.001432243 -0.011300819 -0.014920680 0.015079244 0.003632092 -0.001409023 -0.006769679 0.014909312 0.011092684 0.001984362 -0.026100088 -0.004350324 -0.002792859 -0.017448941 -0.002217097 -0.001788012 -0.029892790 -0.000039191 -0.001227259 -0.013264689 -0.013510477 0.008460891 0.008515590 -0.026641689 -0.002813225 -0.005119797 0.011635127 0.013000938 -0.000529716 0.014339882 0.003089947 0.003723450 -0.009848184 -0.003542877 -0.002032431 -0.000096367 -0.002704606 -0.002082318 0.010625111 -0.006139360 0.006060973 0.002437311 0.003952261 0.010231292 0.004787225 0.002686991 0.002639358 -0.005274780 0.000768476 0.003417550 0.003513006 0.001341966 -0.001181800 0.010970562 -0.003263538 -0.001910251 0.005065997 -0.007243596 -0.005521996 -0.005364701 -0.011012103 0.006945800 0.004240456 0.000730783 -0.001128617 -0.009803024 0.000077872 -0.004032336 0.000823214 -0.001638177 -0.002844694 -0.004626333 0.002389170 0.001275847 -0.003881015 -0.000796324 0.013829829 -0.012006953 0.005579724 0.013403225 -0.001088496 0.006141165 0.005445737 0.009970499 0.006378632 -0.009553954 0.002462728 0.007817691 -0.016978995 -0.007334590 0.004317723 0.000267605 0.007124073 0.001333870 0.008623733 -0.014457739 0.008575572 0.036308578 0.011438921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1401.96478983665 -1401.96480823763 -0.000018400973 -1401.96480708803 0.000001149595 -1401.96480863477 -0.000001546734 -1401.96480869822 -0.000000063455 -1401.96480871433 -0.000000016105 -1401.96480871544 -0.000000001119 -1401.96480871558 -0.000000000140 -1401.96480871543 0.000000000151 -1401.96480872 9 1.395708923562e+03 -8.925228623428e+03 3.302569179213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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 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-18.717402 -14.084703 -14.043652 -14.026493 -14.019493 -14.017918 -14.003901 -10.015269 -9.995621 -9.993446 -9.988229 -9.986666 -9.983093 -9.972686 -9.968646 -9.954673 -9.951006 -9.950469 -9.944164 -9.942292 -9.919818 -9.918235 -9.910492 -9.893779 -9.886059 -0.992573 -0.973559 -0.955225 -0.945237 -0.916869 -0.910417 -0.904771 -0.893743 -0.872477 -0.839583 -0.807000 -0.754324 -0.734027 -0.726103 -0.710487 -0.694635 -0.655469 -0.642764 -0.631112 -0.614781 -0.604087 -0.589865 -0.583068 -0.564451 -0.555060 -0.540724 -0.526787 -0.518038 -0.505922 -0.497284 -0.488405 -0.481110 -0.476715 -0.459461 -0.447805 -0.443987 -0.440872 -0.436801 -0.435511 -0.423833 -0.420792 -0.412896 -0.402499 -0.398650 -0.394584 -0.393401 -0.387566 -0.384429 -0.377111 -0.370342 -0.359490 -0.356522 -0.349505 -0.346810 -0.346202 -0.333512 -0.332923 -0.321548 -0.317377 -0.309595 -0.302079 -0.301218 -0.295287 -0.280417 -0.266937 -0.263066 -0.256159 -0.255014 -0.241240 -0.237772 -0.231506 -0.220760 -0.210602 -0.202406 -0.197930 -0.190282 -0.178325 -0.074891 -0.050538 -0.028139 -0.006464 -0.004632 0.022542 0.027374 0.045999 0.059423 0.064304 0.074940 0.076685 0.079397 0.085949 0.087515 0.090101 0.094164 0.097428 0.103858 0.105988 0.115939 0.121238 0.122600 0.127945 0.131363 0.135423 0.136995 0.140268 0.145898 0.148569 0.151280 0.158206 0.163055 0.168511 0.172656 0.173427 0.178702 0.187224 0.195375 0.196522 0.198758 0.202867 0.206737 0.211051 0.216154 0.221598 0.223110 0.225677 0.227955 0.235712 0.240851 0.241113 0.246537 0.250405 0.259583 0.262803 0.270392 0.272331 0.277950 0.286179 0.290179 0.292084 0.296258 0.302306 0.308572 0.313843 0.315592 0.318285 0.324599 0.331321 0.335648 0.339347 0.343913 0.350200 0.354638 0.358750 0.360712 0.363874 0.365016 0.369921 0.375339 0.377239 0.381720 0.384671 0.388940 0.402560 0.407156 0.408775 0.420319 0.422699 0.427081 0.436400 0.441313 0.443999 0.454845 0.459225 0.462140 0.472566 0.476984 0.487963 0.494966 0.500982 0.514115 0.517319 0.526651 0.539013 0.550029 0.561324 0.573679 0.576813 0.580377 0.596255 0.602765 0.603981 0.613406 0.623097 0.627790 0.641981 0.654925 0.669744 0.676346 0.680568 0.683117 0.692701 0.709449 0.722170 0.735269 0.757501 0.761325 0.771184 0.778301 0.792383 0.800457 0.814312 0.818295 0.821815 0.829894 0.846775 0.856631 0.862524 0.871209 0.892326 0.899843 0.906451 0.915437 0.924338 0.925120 0.933249 0.938854 0.946600 0.964007 0.968722 0.975061 0.990642 0.992344 1.001402 1.011669 1.028459 1.033609 1.046216 1.049076 1.066108 1.075800 1.083828 1.095235 1.098175 1.105375 1.111576 1.124318 1.136438 1.141503 1.152338 1.166669 1.170804 1.181238 1.199938 1.205801 1.217457 1.243740 1.254316 1.266245 1.302270 1.311816 1.323956 1.328385 1.373317 1.388565 1.411465 1.438343 1.481367 1.487654 1.513748 1.555912 1.603484 1.670815 1.717500 1.754196 1.784392 1.791673 22.344674 22.397569 22.404609 22.452054 22.493104 22.497357 22.499731 22.536016 22.543717 22.587568 22.597836 22.603745 22.621261 22.625658 22.645647 22.688719 22.720009 22.778204 31.463646 31.507560 31.517533 31.520138 31.550984 31.578243 41.478835 41.522181 41.534539 41.558765 41.580294 29.118347 29.116696 29.117797 29.118263 29.117761 22.044196 22.044590 22.046622 22.045743 22.043942 22.045732 15.959288 15.955208 15.953649 15.958668 15.954643 15.957895 15.956015 15.958018 15.958589 15.950945 15.958793 15.959764 15.959167 15.953073 15.956959 15.957011 15.954641 15.955678 2.138934 2.132102 2.319113 2.632342 1.873465 1.872145 2.401259 2.485291 1.978631 2.094413 2.104427 1.482978 1.817938 1.785299 1.765812 1.809455 1.643283 1.675402 1.695984 1.731183 1.709053 1.665339 1.744756 1.556154 1.610814 1.524197 1.347657 1.430346 1.704496 1.496031 1.467925 1.511604 1.578510 1.521932 1.455290 1.292992 1.502954 1.374817 1.416112 1.500092 1.490914 1.654181 1.373049 1.412916 1.416875 1.279644 1.530259 1.294060 1.499531 1.452924 1.413299 1.474033 1.477887 1.443112 1.367772 1.500134 1.999424 1.454723 2.211383 1.414318 1.298841 2.023214 2.043680 1.964464 1.870578 2.234540 1.940301 1.695404 2.365322 2.067550 2.156093 2.104487 2.081170 1.517712 1.815548 2.250371 1.336527 1.789087 1.888629 1.951213 1.725745 1.761143 1.606159 2.124194 1.841967 1.620429 1.460689 1.657525 1.715673 1.634987 1.545106 1.710272 1.581659 1.475265 1.484935 1.685472 1.461863 1.453599 1.838517 1.621562 1.525714 1.527393 1.600689 1.782312 1.606141 1.374893 1.736376 1.690320 1.511774 1.807356 1.712485 1.674575 1.462737 1.514044 1.803875 1.560848 1.574855 1.739739 1.891373 1.928508 1.848508 1.611231 1.757835 1.804016 1.675030 1.710021 1.802737 1.727546 1.557089 1.707872 1.781186 1.645271 1.710837 1.625559 1.760547 1.445986 1.454209 1.708418 1.597869 1.671331 1.653200 1.881984 1.941973 1.845803 1.727051 2.103222 1.813989 2.016645 1.970704 1.966731 1.733850 1.903900 2.163415 2.119129 1.750570 2.027407 1.870490 2.156551 1.725094 2.246578 2.094464 1.830956 2.340664 2.166381 2.155308 2.207961 1.618753 2.102667 2.352109 2.121848 2.465411 1.756791 2.096258 2.048623 2.140279 1.852246 1.931877 2.456812 2.102529 2.416318 2.300937 2.373228 2.159865 2.532376 2.177048 2.685584 2.184351 2.859092 2.514135 2.370086 2.278444 2.448911 2.137173 2.627279 2.687284 2.404028 2.396945 2.355329 2.274710 2.388400 2.206282 2.270848 2.498410 2.490948 2.565416 2.573923 2.543294 2.418336 2.570773 2.616651 2.606470 2.643237 2.627344 2.970184 2.620718 2.676313 2.670051 2.857029 2.880486 2.698096 2.720756 2.809540 2.798406 2.865354 2.879322 2.898575 2.843161 2.798512 2.871629 2.795422 2.933402 2.767168 2.689556 2.803291 2.958361 2.775020 2.806986 2.894469 2.959366 2.770737 2.763001 2.804011 2.907394 2.823866 2.702636 2.911861 2.856393 2.774795 2.857515 2.846935 2.816370 2.787199 2.853389 2.935815 2.828283 2.883977 3.015324 3.025123 2.976815 2.990674 2.941826 3.319113 3.232816 3.160929 3.544745 3.608894 3.903416 4.043464 3.817731 3.779236 3.857010 4.940707 4.940905 5.089895 5.132823 5.111818 57.408239 57.412369 57.415420 57.400858 57.399303 57.408145 57.406429 57.408867 57.401731 57.400939 57.398258 57.391520 57.375711 57.390530 57.389980 57.387015 57.394763 57.390330 80.073050 80.071161 80.072127 80.071150 80.070781 80.071144 105.849625 105.844958 105.847714 105.842992 105.846250 1.395708923562D+03 PT22714.900S 2017-09-13T07:03:16.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85936 0.94169 0.91324 1.11841 1.14985 1.17261 0.29101 0.30283 0.36394 1.13226 0.85951 0.94259 0.90237 1.27637 1.02409 1.17305 0.45293 0.24127 0.40476 1.13223 0.85957 0.93558 0.91024 1.05421 1.12652 1.29687 0.26664 0.40206 0.47306 1.13225 0.85958 0.94031 0.89196 1.16461 1.23139 1.08047 0.35460 0.46259 0.31908 1.13233 0.85948 0.94653 0.90190 1.27250 1.05098 1.13163 0.45730 0.27171 0.40708 1.15914 0.83096 0.83729 0.64561 1.02262 1.04728 1.05777 0.08340 0.20774 0.24749 1.15913 0.83095 0.83421 0.66442 0.98948 1.00825 1.13222 0.06395 0.03037 0.40439 1.15907 0.83115 0.81818 0.73369 0.94988 1.00869 1.17624 0.07924 0.17050 0.44928 1.15970 0.83035 0.88158 0.74695 1.06099 0.99439 0.89331 0.09983 0.08895 0.28428 1.15969 0.83028 0.88485 0.73142 1.11789 0.93898 0.90135 0.19886 -0.04412 0.29567 1.15965 0.83041 0.87870 0.72254 1.04743 1.01707 0.89927 0.08412 0.10537 0.30370 1.17441 0.81400 0.75516 0.55466 0.79400 0.90815 0.85331 0.03542 0.13490 0.07520 1.17432 0.81399 0.74637 0.52412 0.91154 0.83335 0.86027 0.07292 0.13294 0.11628 1.17432 0.81404 0.74458 0.55007 0.86879 0.81033 0.91959 0.13488 0.07178 0.10372 1.17438 0.81394 0.75035 0.52543 0.78919 0.89308 0.90013 0.10725 0.02523 0.14437 1.17422 0.81408 0.73081 0.57196 0.83914 0.88083 0.92809 0.00211 0.06903 0.14548 1.17428 0.81413 0.72830 0.63029 0.86456 0.93411 0.87546 0.09173 0.24247 0.12516 1.17422 0.81390 0.74964 0.33961 0.86903 0.90084 0.86554 -0.05887 0.03929 0.06055 1.17426 0.81421 0.73589 0.62238 0.88371 0.86444 0.91668 0.08659 0.12683 0.19280 1.17421 0.81395 0.74325 0.40888 0.89778 0.88964 0.87129 -0.10848 0.02043 0.06192 1.17431 0.81420 0.74533 0.59212 0.96170 0.86463 0.80426 0.19532 0.09776 0.09059 1.17417 0.81394 0.76888 0.22543 0.90746 0.88416 0.85683 0.09114 -0.03322 0.19473 1.17424 0.81428 0.75275 0.43624 0.85577 0.87989 0.91213 0.11151 0.14222 0.20322 1.17409 0.81383 0.75255 0.36333 0.93742 0.87283 0.88357 0.04874 0.07912 0.23609 1.17434 0.81402 0.77527 0.24479 0.88740 0.90209 0.78730 0.01288 0.04217 0.17511 1.17431 0.81411 0.74728 0.51733 0.91211 0.87717 0.85730 0.14357 0.19834 0.16405 1.17431 0.81414 0.77843 0.41860 0.86289 0.91673 0.83127 0.12171 0.13990 0.19927 1.17428 0.81414 0.73850 0.68113 0.93690 0.80156 0.90600 0.21717 0.09787 0.17094 1.17440 0.81416 0.78166 0.46696 0.85359 0.96185 0.76645 0.21929 0.16585 0.21026 0.51964 0.22732 0.51699 0.17352 0.52156 0.22513 0.51891 0.22331 0.51544 0.19639 0.51443 0.24667 0.51475 0.22425 0.51969 0.23838 0.51911 0.24436 0.51744 0.26282 0.52083 0.26667 0.48615 0.15711 0.51602 0.23075 0.51821 0.22826 0.51530 0.21015 0.48891 0.15258 0.49189 0.14491 0.52352 0.27974 0.52346 0.27525 0.48532 0.14017 0.52128 0.22837 0.50117 0.15802 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 O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245254 -0.409202 -0.456986 -0.436826 -0.431442 -0.139293 -0.117376 -0.375910 -0.040319 -0.014871 -0.048255 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0.40878 0.42032 0.42270 0.42708 0.43640 0.44131 0.44400 0.45485 0.45923 0.46214 0.47257 0.47698 0.48796 0.49497 0.50098 0.51412 0.51732 0.52665 0.53901 0.55003 0.56132 0.57368 0.57681 0.58038 0.59626 0.60277 0.60398 0.61341 0.62310 0.62779 0.64198 0.65493 0.66974 0.67635 0.68057 0.68312 0.69270 0.70945 0.72217 0.73527 0.75750 0.76132 0.77118 0.77830 0.79238 0.80046 0.81431 0.81829 0.82181 0.82989 0.84677 0.85663 0.86252 0.87121 0.89233 0.89984 0.90645 0.91544 0.92434 0.92512 0.93325 0.93885 0.94660 0.96401 0.96872 0.97506 0.99064 0.99234 1.00140 1.01167 1.02846 1.03361 1.04622 1.04908 1.06611 1.07580 1.08383 1.09523 1.09818 1.10538 1.11158 1.12432 1.13644 1.14150 1.15234 1.16667 1.17080 1.18124 1.19994 1.20580 1.21746 1.24374 1.25432 1.26625 1.30227 1.31182 1.32396 1.32839 1.37332 1.38857 1.41146 1.43834 1.48137 1.48765 1.51375 1.55591 1.60348 1.67082 1.71750 1.75420 1.78439 1.79167 22.34467 22.39757 22.40461 22.45205 22.49310 22.49736 22.49973 22.53602 22.54372 22.58757 22.59784 22.60375 22.62126 22.62566 22.64565 22.68872 22.72001 22.77820 31.46365 31.50756 31.51753 31.52014 31.55098 31.57824 41.47884 41.52218 41.53454 41.55876 41.58029 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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0.45574 0.17230 0.51286 0.23612 0.51390 0.23750 0.51071 0.20777 0.47003 0.15413 0.48145 0.15255 0.51381 0.28432 0.51573 0.26282 0.44738 0.13660 0.51447 0.22942 0.45274 0.14968 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 O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.244022 -0.441652 -0.495494 -0.450267 -0.506270 -0.190771 -0.159966 -0.366984 -0.169426 -0.179038 -0.051741 -0.046728 -0.154769 -0.169277 -0.081282 -0.174727 -0.473573 0.284798 -0.388424 0.202911 -0.349648 0.219944 -0.253490 -0.084287 0.151091 -0.410829 -0.201498 -0.483853 -0.327909 0.228580 0.277820 0.243704 0.245498 0.269469 0.241054 0.251755 0.235138 0.233298 0.169434 0.213455 0.371963 0.251010 0.248606 0.281519 0.375838 0.366003 0.201869 0.221449 0.416023 0.256113 0.397581 0.00000 8.54535571e-01 -3.00767474e-01 -1.17447544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1720 -0.7645 -0.2985 2.3219 -118.7136 -175.4960 -176.1091 -24.2511 -0.1549 -16.5786 38.0593 -18.7231 -19.3362 -24.2511 -0.1549 -16.5786 239.7302 -54.9586 -12.4515 -62.6437 4.9049 -34.0949 -20.6267 -0.8276 12.6972 -10.0444 -13210.2944 -2721.0043 -649.6773 -224.0185 209.4994 135.8480 -23.4997 -185.6309 49.2254 -3321.5641 -3072.8658 -594.0511 -313.8236 -101.4713 119.2168 0 -1401.9648087 3.88E-9 3.184E-5 28.2961794,-13.9201843,-14.3759951,-18.0301168,-0.1151279,-12.3258161 C01 [X(C18H22N6O5)] 0.8545356 -0.3007675 -0.1174475 @ -0.000028931 -0.000009209 0.000031788 -0.000008777 0.000011821 0.000008642 0.000000428 -0.000033874 0.000032928 -0.000077095 0.000012921 0.000016410 -0.000180918 0.000010884 -0.000002606 0.000018380 0.000003621 -0.000002958 -0.000013056 -0.000037980 0.000022033 -0.000085884 -0.000002579 0.000062912 -0.000012405 0.000052283 0.000056769 0.000021130 0.000018368 0.000002296 -0.000019841 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-0.000000749 -0.000004008 -0.000000322 0.000000597 -0.000012978 0.000001062 0.000002275 0.000004320 0.000004668 -0.000012090 -0.000001787 0.000026170 -0.000002832 -0.000002720 0.000003693 0.000009226 -0.000007460 0.000006746 0.000018675 -0.000004779 -0.000006489 0.000009701 0.000005448 -0.000010950 0.000013039 0.000020374 0.000000043 -0.000002212 -0.000000229 0.000001215 0.000015186 -0.000024750 -0.000004395 0.000017426 0.000019554 0.000020127 0.000007239 -0.000006154 0.000006798 -0.000007597 0.000162335 -0.000047357 0.000040172 380.2297999999997 AuxInfo=1/0/N:26,17,23,19,28,21,29,27,20,16,15,24,18,14,13,25,22,12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.2,20.2,21.2/rA:51OOOOONNNN2N2N2CCCCCCC3CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s8;s16;s6s16;s6s17;s18;s4s15;s7s10;s6;s9s22;s8s11s24;s20s23;s7s9;s5s20;s10s11;s12;s13;s14;s15;s16;s17;s17;s19;s19;s21;s21;s8;s23;s26;s27;s2;s3;s28;s28;s4;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000178759 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H22N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2297999999997 0 1 AuxInfo=1/0/N:26,17,23,19,28,21,29,27,20,16,15,24,18,14,13,25,22,12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.2,20.2,21.2/rA:51OOOOONNNN2N2N2CCCCCCC3CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s8;s16;s6s16;s6s17;s18;s4s15;s7s10;s6;s9s22;s8s11s24;s20s23;s7s9;s5s20;s10s11;s12;s13;s14;s15;s16;s17;s17;s19;s19;s21;s21;s8;s23;s26;s27;s2;s3;s28;s28;s4;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21760.inp" -scrdir="/scratch/" chk=000178759-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 000178759 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000053 0.099124 0.024251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2824.9857461400 334 784 334 106 106 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 C18H22N6O5 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 0 380.2297999999997 AuxInfo=1/0/N:26,17,23,19,28,21,29,27,20,16,15,24,18,14,13,25,22,12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.2,20.2,21.2/rA:51OOOOONNNN2N2N2CCCCCCC3CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s8;s16;s6s16;s6s17;s18;s4s15;s7s10;s6;s9s22;s8s11s24;s20s23;s7s9;s5s20;s10s11;s12;s13;s14;s15;s16;s17;s17;s19;s19;s21;s21;s8;s23;s26;s27;s2;s3;s28;s28;s4;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306413 0.0731135 0.0652798 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= 23871 NPrTT= 122940 LenC2= 18635 LenP2D= 56912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.32D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1401.58054975516 -1401.10449859619 0.476051158975 -1401.72682580364 -0.622327207448 -1401.94666702399 -0.219841220359 -1401.95597070590 -0.009303681906 -1401.96389357557 -0.007922869671 -1401.96467087544 -0.000777299864 -1401.96476345719 -0.000092581755 -1401.96479946706 -0.000036009871 -1401.96480492843 -0.000005461370 -1401.96473221975 0.000072708686 -1401.96473775209 -0.000005532340 -1401.96473551677 0.000002235314 -1401.96473870559 -0.000003188822 -1401.96473879733 -0.000000091736 -1401.96473880015 -0.000000002815 -1401.96473880044 -0.000000000290 -1401.96473880042 0.000000000019 -1401.96473880 18 1.395709112402e+03 -8.925229168309e+03 3.302569570967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 402652336 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= 650000000 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= 2.42D-14 1.00D-09 XBig12= 6.36D+02 1.26D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 2.55D+02 2.31D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 6.83D-01 5.67D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.19D-04 9.62D-04. 121 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 7.13D-08 2.50D-05. 17 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 9.73D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.61D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 752 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.026 1.552 256.441 13.183 8.985 145.977 597.973 7.402 504.055 46.695 8.792 257.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13872S 2017-09-13T08:01:29.000+02:00 -18.80253 -18.78726 -18.77811 -18.74531 -18.71741 -14.08470 -14.04365 -14.02649 -14.01948 -14.01792 -14.00390 -10.01527 -9.99561 -9.99344 -9.98823 -9.98666 -9.98309 -9.97269 -9.96865 -9.95467 -9.95099 -9.95047 -9.94416 -9.94230 -9.91982 -9.91823 -9.91049 -9.89377 -9.88605 -0.99257 -0.97356 -0.95522 -0.94523 -0.91687 -0.91041 -0.90477 -0.89375 -0.87247 -0.83958 -0.80700 -0.75432 -0.73402 -0.72610 -0.71049 -0.69463 -0.65547 -0.64276 -0.63111 -0.61478 -0.60408 -0.58986 -0.58307 -0.56445 -0.55506 -0.54072 -0.52678 -0.51804 -0.50592 -0.49728 -0.48840 -0.48111 -0.47671 -0.45946 -0.44780 -0.44399 -0.44087 -0.43680 -0.43551 -0.42383 -0.42079 -0.41290 -0.40250 -0.39865 -0.39459 -0.39340 -0.38757 -0.38443 -0.37711 -0.37034 -0.35949 -0.35652 -0.34951 -0.34681 -0.34620 -0.33351 -0.33293 -0.32154 -0.31738 -0.30959 -0.30208 -0.30121 -0.29528 -0.28041 -0.26693 -0.26307 -0.25616 -0.25501 -0.24124 -0.23777 -0.23150 -0.22076 -0.21060 -0.20240 -0.19793 -0.19029 -0.17832 -0.07489 -0.05053 -0.02813 -0.00646 -0.00463 0.02255 0.02738 0.04601 0.05942 0.06430 0.07494 0.07669 0.07940 0.08595 0.08753 0.09010 0.09416 0.09743 0.10386 0.10599 0.11593 0.12124 0.12260 0.12794 0.13136 0.13543 0.13701 0.14026 0.14589 0.14857 0.15128 0.15821 0.16307 0.16852 0.17266 0.17343 0.17870 0.18723 0.19538 0.19652 0.19876 0.20287 0.20675 0.21107 0.21618 0.22160 0.22312 0.22569 0.22797 0.23573 0.24085 0.24114 0.24655 0.25043 0.25957 0.26281 0.27041 0.27236 0.27796 0.28619 0.29019 0.29210 0.29627 0.30232 0.30857 0.31384 0.31560 0.31831 0.32461 0.33131 0.33567 0.33936 0.34394 0.35020 0.35465 0.35876 0.36071 0.36389 0.36502 0.36991 0.37534 0.37722 0.38173 0.38467 0.38896 0.40257 0.40715 0.40879 0.42033 0.42268 0.42707 0.43639 0.44132 0.44400 0.45487 0.45924 0.46215 0.47256 0.47697 0.48795 0.49498 0.50099 0.51411 0.51731 0.52666 0.53901 0.55003 0.56133 0.57370 0.57682 0.58037 0.59625 0.60277 0.60399 0.61342 0.62310 0.62780 0.64198 0.65491 0.66975 0.67635 0.68058 0.68313 0.69271 0.70946 0.72218 0.73529 0.75751 0.76132 0.77119 0.77830 0.79239 0.80046 0.81431 0.81831 0.82182 0.82989 0.84678 0.85663 0.86252 0.87121 0.89232 0.89984 0.90646 0.91547 0.92433 0.92512 0.93324 0.93886 0.94660 0.96400 0.96873 0.97508 0.99064 0.99236 1.00141 1.01167 1.02849 1.03364 1.04622 1.04910 1.06611 1.07580 1.08384 1.09524 1.09817 1.10538 1.11157 1.12432 1.13643 1.14151 1.15236 1.16667 1.17082 1.18126 1.19996 1.20582 1.21748 1.24378 1.25433 1.26626 1.30233 1.31182 1.32396 1.32840 1.37332 1.38857 1.41148 1.43837 1.48138 1.48768 1.51376 1.55591 1.60349 1.67083 1.71751 1.75419 1.78439 1.79168 22.34468 22.39757 22.40461 22.45206 22.49310 22.49736 22.49973 22.53602 22.54371 22.58757 22.59784 22.60375 22.62126 22.62566 22.64565 22.68872 22.72002 22.77821 31.46366 31.50756 31.51754 31.52014 31.55099 31.57825 41.47883 41.52219 41.53454 41.55876 41.58029 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 O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.244063 -0.441689 -0.495525 -0.450272 -0.506291 -0.190755 -0.160037 -0.367029 -0.169474 -0.179076 -0.051814 -0.046959 -0.154719 -0.169072 -0.081188 -0.174875 -0.473531 0.284716 -0.388545 0.203051 -0.349682 0.220057 -0.253537 -0.084198 0.151343 -0.410838 -0.201514 -0.483858 -0.327953 0.228722 0.277801 0.243645 0.245466 0.269555 0.241037 0.251746 0.235183 0.233331 0.169426 0.213460 0.371978 0.251034 0.248586 0.281530 0.375831 0.366006 0.201871 0.221446 0.416024 0.256072 0.397574 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 27 28 29 O O O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.244063 -0.065858 -0.129519 -0.034248 -0.108717 -0.190755 -0.160037 0.004949 -0.169474 -0.179076 -0.051814 0.181763 0.123082 0.074574 0.164278 0.094681 0.019252 0.284716 0.079970 0.203051 0.033204 0.220057 -0.002503 -0.084198 0.151343 -0.162252 0.080016 -0.060540 -0.071881 0.00000 -8.66738587e-01 -2.45057823e-01 1.54779009e-01 3.83026399e+02 1.55196606e+00 2.56441150e+02 1.31832230e+01 8.98512441e+00 1.45977339e+02 -14.7781 -4.2554 -3.7080 -0.0006 0.0005 0.0009 17.4052 22.5383 43.2475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3391 22.4990 43.2383 51.3057 60.9396 80.6143 100.0693 116.7691 133.6031 145.3076 159.7454 165.9589 168.4113 183.0899 189.1411 199.2324 211.4986 213.2735 233.6681 236.2955 263.7558 273.7255 297.0301 299.4477 320.3165 344.7302 374.0467 400.2423 420.8091 456.0043 488.8553 509.8412 518.5237 536.0647 539.9196 556.0469 566.6736 577.4064 609.0972 617.4201 635.9066 647.9703 652.3895 662.5053 681.4943 711.6973 714.1791 722.3012 748.2606 762.6274 784.8292 795.5080 800.9456 816.0855 824.2787 832.4829 858.6397 865.3253 880.3291 898.7531 909.0657 934.5985 937.1480 951.4939 955.6453 959.3951 965.4135 986.6589 992.8287 1010.5295 1025.1922 1035.6114 1045.8334 1050.5531 1059.0250 1062.9723 1066.6800 1083.3581 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