Gaussian 09 GINC-KIMIK2033 CBGUSER 000233498 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12617.inp" -scrdir="/scratch/" chk=000233498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233498 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 17 26 46 7 7 8 8 24 25 10 11 14 27 13 17 20 12 16 28 15 19 29 15 30 31 18 32 33 34 35 21 36 37 18 38 39 22 23 40 41 42 22 43 44 24 25 45 26 26 1.2024 1.324 1.0527 1.2152 1.2418 1.2233 1.2129 1.4474 1.4698 1.5603 1.5312 1.5405 1.123 1.5323 1.5442 1.5351 1.5568 1.5318 1.1163 1.5471 1.5184 1.1231 1.5394 1.1066 1.1081 1.543 1.1012 1.103 1.1084 1.1087 1.53 1.1077 1.1078 1.5267 1.1051 1.104 1.411 1.3962 1.0967 1.0955 1.0982 1.4961 1.1195 1.1186 1.4297 1.4011 1.1051 1.4328 1.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 3 3 4 5 5 6 10 10 10 11 11 14 9 9 9 13 13 17 9 9 9 12 12 16 11 11 11 15 15 19 10 10 10 15 15 30 9 9 9 18 18 32 12 12 12 13 13 34 11 11 11 21 21 36 1 1 10 14 14 14 17 17 38 12 12 22 10 10 10 40 40 41 16 16 16 22 22 43 19 19 21 19 19 25 7 7 22 8 8 23 2 2 24 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 4 24 24 6 25 25 11 14 27 14 27 27 13 17 20 17 20 20 12 16 28 16 28 28 15 19 29 19 29 29 15 30 31 30 31 31 18 32 33 32 33 33 13 34 35 34 35 35 21 36 37 36 37 37 10 18 18 17 38 39 38 39 39 22 23 23 40 41 42 41 42 42 22 43 44 43 44 44 21 24 24 25 45 45 22 26 26 23 26 26 24 25 25 114.5067 122.0481 120.7035 117.2474 125.2676 116.2411 118.4912 109.8514 104.2508 107.9341 120.276 107.4307 106.5369 107.9375 100.7022 114.7962 117.0644 110.913 105.2983 107.1678 112.8804 109.7877 108.497 109.5039 108.945 111.0015 110.6345 108.0627 112.6188 107.6273 106.6502 110.0453 110.4722 110.4433 110.5983 109.9795 105.2101 103.7178 111.9749 111.7204 111.6945 111.3255 106.5264 113.1814 109.5692 109.8983 109.3696 108.6116 105.9519 110.2757 110.5145 110.5994 109.4918 110.3172 105.5417 126.9031 125.3212 107.7747 106.6214 111.9949 112.3646 110.1013 110.4148 105.3977 121.494 118.581 119.8781 111.5361 112.3655 110.7894 107.1813 107.0709 107.6417 115.4583 109.6761 108.8408 108.6834 110.208 103.2773 121.4568 119.4161 119.1265 121.9067 120.4095 117.6832 121.8044 118.2964 119.8985 118.9966 121.5024 119.501 124.7797 115.8977 119.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 46 46 3 3 4 4 5 5 6 6 11 11 11 14 14 14 27 27 27 10 10 10 14 14 14 27 27 27 10 10 10 11 11 11 27 27 27 9 9 9 17 17 17 20 20 20 9 9 13 13 20 20 9 9 9 13 13 13 17 17 17 9 9 9 16 16 16 28 28 28 9 9 9 12 12 12 28 28 28 11 11 11 19 19 19 29 29 29 11 11 15 15 29 29 10 10 10 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 36 36 36 37 37 37 1 1 1 10 10 10 12 12 23 23 12 12 22 22 16 16 43 43 44 44 19 19 21 21 19 19 45 45 7 7 22 22 8 8 23 23 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 24 24 24 24 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 24 25 22 26 22 26 23 26 23 26 13 17 20 13 17 20 13 17 20 12 16 28 12 16 28 12 16 28 18 32 33 18 32 33 18 32 33 15 30 31 15 30 31 15 30 31 1 18 1 18 1 18 40 41 42 40 41 42 40 41 42 15 19 29 15 19 29 15 19 29 21 36 37 21 36 37 21 36 37 13 34 35 13 34 35 13 34 35 22 23 22 23 22 23 12 34 35 12 34 35 12 34 35 17 38 39 17 38 39 17 38 39 22 43 44 22 43 44 22 43 44 14 38 39 14 38 39 21 24 21 24 25 45 25 45 19 24 19 24 19 24 7 26 7 26 8 26 8 26 2 25 2 25 2 24 2 24 -0.4589 179.5451 2.6973 -176.9904 -177.6567 2.6555 -0.2652 179.672 179.7312 -0.3316 -65.8021 170.976 58.4504 164.0523 40.8304 -71.6952 51.0437 -72.1782 175.2962 64.1558 -176.4523 -54.6943 -174.9254 -55.5335 66.2245 -53.0049 66.3871 -171.8549 -36.8987 -157.4841 83.1142 -160.5385 78.8761 -40.5256 77.1064 -43.479 -162.8807 58.2732 -64.136 179.8857 170.8918 48.4825 -67.4958 -68.2826 169.3082 53.3298 150.6514 -29.689 34.0015 -146.3389 -89.732 89.9275 -67.0954 53.2876 173.7354 55.569 175.9521 -63.6002 -176.8778 -56.4948 63.953 -56.94 177.2736 60.8599 -179.1117 55.1019 -61.3118 62.0932 -63.6932 179.8931 177.4409 56.2408 -60.2632 -63.9383 174.8616 58.3576 55.2088 -65.9913 177.5047 53.0486 -69.3041 174.6644 177.7209 55.3682 -60.6633 -65.0157 172.6316 56.6001 -23.7356 158.7574 -148.6088 33.8842 93.5502 -83.9568 -53.6523 68.8115 -175.9881 68.6824 -168.8538 -53.6534 -175.5406 -53.0769 62.1236 17.9626 -102.5282 139.0576 138.7374 18.2466 -100.1676 -102.3184 137.1908 18.7766 39.9445 -83.219 164.4641 161.7521 38.5886 -73.7283 -82.5174 154.3191 42.0022 -172.57 -50.871 65.099 7.7636 129.4627 -114.5674 -0.4765 179.2463 176.9987 -3.2785 179.2294 -0.4736 1.6809 -178.022 -7.5734 172.7031 116.1133 -63.6103 -131.3785 48.8979 -176.7114 2.9714 3.0179 -177.2993 -179.785 0.2765 -0.0742 179.9872 -1.348 178.6478 178.9581 -1.0461 -0.5184 179.4854 179.4185 -0.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16313 LenP2D= 51486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.28D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00196 0.00275 0.00315 0.00455 0.00581 0.00595 0.00930 0.01064 0.01211 0.01290 0.01341 0.01474 0.01617 0.01634 0.01714 0.01915 0.02007 0.02093 0.02145 0.02385 0.02848 0.03173 0.03330 0.03615 0.03885 0.04016 0.04135 0.04326 0.04401 0.04697 0.04946 0.04999 0.05055 0.05259 0.05276 0.05327 0.05444 0.05539 0.05599 0.05659 0.05836 0.05931 0.06072 0.06643 0.07215 0.07481 0.07886 0.07944 0.08053 0.08251 0.08421 0.08570 0.08930 0.09760 0.10157 0.10545 0.10996 0.11261 0.11707 0.13099 0.13768 0.14870 0.15393 0.15985 0.16004 0.16252 0.16726 0.18417 0.18800 0.18894 0.19427 0.20586 0.20828 0.21940 0.23354 0.23944 0.24300 0.24764 0.25017 0.25367 0.25525 0.26574 0.26921 0.27177 0.27403 0.27722 0.27999 0.28131 0.28441 0.28988 0.29165 0.29223 0.29721 0.30357 0.30726 0.31255 0.31272 0.31624 0.31745 0.31991 0.32455 0.32747 0.32804 0.32830 0.32842 0.32850 0.32967 0.33091 0.33219 0.33256 0.33456 0.33535 0.33891 0.34066 0.34221 0.36881 0.37883 0.38991 0.39654 0.41437 0.43445 0.45258 0.46835 0.52436 0.56164 0.64622 0.78837 0.95078 0.97786 1.02121 1.34966 RFO step: Lambda=-3.25271627D-07. 1 2 3 0.00140810 0.00000138 0.00000000 0.00000114 0.00000021 0.00000021 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 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 D1 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1.78843 1.96662 1.94112 1.95558 1.94011 1.87308 1.96488 1.90864 1.92844 1.92728 1.87577 1.85556 1.92533 1.93559 1.91341 1.89089 1.93076 1.86706 2.20516 2.18971 1.88831 1.84780 1.94902 1.99881 1.88220 1.92710 1.85684 2.13750 2.07118 2.07384 1.95219 1.96386 1.90363 1.87794 1.88340 1.87981 1.98783 1.91161 1.92477 1.89700 1.91618 1.81861 2.09783 2.06093 2.12412 2.14333 2.10661 2.03307 2.10668 2.03306 2.14327 2.04270 2.12763 2.11284 2.16201 2.09204 2.02799 -0.08403 3.11095 0.19552 -2.92660 -2.96820 0.19287 -0.48555 2.66192 2.62036 -0.51535 -1.08056 3.04259 1.09232 2.88735 0.72732 -1.22295 0.93692 -1.22311 3.10981 1.06097 -3.11691 -1.00586 -3.06653 -0.96121 1.14983 -0.95155 1.15376 -3.01838 -0.70595 -2.81084 1.36828 -2.92154 1.25676 -0.84731 1.24345 -0.86144 -2.96550 0.97312 -1.13147 3.10619 2.95825 0.85366 -1.19187 -1.23238 2.94622 0.90068 2.67186 -0.47265 0.60481 -2.53969 -1.54165 1.59703 -1.15520 0.96119 3.04600 1.00508 3.12147 -1.07691 -3.06354 -0.94715 1.13766 -0.97180 3.06173 1.04155 3.13764 0.88798 -1.13219 1.09760 -1.15206 3.11095 3.02134 0.92634 -1.13148 -1.15977 3.02841 0.97059 0.89529 -1.19971 3.02565 0.92379 -1.22540 3.02115 -3.12906 1.00493 -1.03170 -1.08402 3.04997 1.01334 -0.31311 2.86807 -2.54682 0.63435 1.69627 -1.40574 -0.91643 1.22231 -3.04391 1.18623 -2.95821 -0.94125 -3.05986 -0.92111 1.09585 0.39893 -1.64506 2.52633 2.51143 0.46744 -1.64436 -1.67601 2.56319 0.45139 0.81478 -1.31344 2.97813 2.93651 0.80829 -1.18332 -1.30531 2.84966 0.85804 -3.09478 -1.00637 1.01566 0.04969 2.13810 -2.12306 -0.03446 3.13354 3.06749 -0.04769 3.07753 -0.04317 -0.02594 3.13653 -0.21584 2.89836 1.92043 -1.24856 -2.38382 0.73038 -3.02246 0.09840 0.14597 -3.01636 -3.08255 0.05322 0.03898 -3.10844 -0.04017 3.04983 3.12134 -0.07185 -0.05974 3.13125 3.08797 -0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.008180 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.313527e-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 1 2 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 17 26 46 7 7 8 8 24 25 10 11 14 27 13 17 20 12 16 28 15 19 29 15 30 31 18 32 33 34 35 21 36 37 18 38 39 22 23 40 41 42 22 43 44 24 25 45 26 26 1.2532 1.3568 1.0376 1.282 1.3304 1.2972 1.2842 1.4618 1.4824 1.5595 1.5368 1.5517 1.1162 1.5422 1.5421 1.563 1.5583 1.5374 1.1111 1.5607 1.5381 1.1151 1.5549 1.1086 1.1054 1.5576 1.1036 1.1059 1.1073 1.1053 1.5403 1.1056 1.109 1.5474 1.1071 1.1048 1.4258 1.4152 1.1032 1.1045 1.1047 1.5268 1.1071 1.1049 1.4404 1.3997 1.0925 1.4517 1.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 26 3 3 4 5 5 6 10 10 10 11 11 14 9 9 9 13 13 17 9 9 9 12 12 16 11 11 11 15 15 19 10 10 10 15 15 30 9 9 9 18 18 32 12 12 12 13 13 34 11 11 11 21 21 36 1 1 10 14 14 14 17 17 38 12 12 22 10 10 10 40 40 41 16 16 16 22 22 43 19 19 21 19 19 25 7 7 22 8 8 23 2 2 24 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 4 24 24 6 25 25 11 14 27 14 27 27 13 17 20 17 20 20 12 16 28 16 28 28 15 19 29 19 29 29 15 30 31 30 31 31 18 32 33 32 33 33 13 34 35 34 35 35 21 36 37 36 37 37 10 18 18 17 38 39 38 39 39 22 23 23 40 41 42 41 42 42 22 43 44 43 44 44 21 24 24 25 45 45 22 26 26 23 26 26 24 25 25 106.8289 119.8673 121.5682 118.5523 124.3054 116.4832 119.1785 111.7192 104.2591 106.0135 121.2549 106.4768 106.1071 109.3705 100.8741 113.9537 116.8847 110.7249 104.8123 107.886 114.6237 109.2647 108.2394 109.03 107.6896 112.0145 111.6574 105.7613 113.7436 106.2789 106.7587 110.7793 109.2147 110.8659 109.411 109.8466 106.6239 102.4689 112.6739 111.2193 112.0414 111.1685 107.3217 112.5753 109.3515 110.4986 110.4273 107.4736 106.3163 110.3011 110.8984 109.6344 108.3434 110.6284 106.9788 126.3443 125.4655 108.19 105.8674 111.6759 114.5262 107.8477 110.4064 106.3869 122.4642 118.6777 118.8199 111.8656 112.5113 109.0686 107.5949 107.9105 107.7061 113.8798 109.5302 110.2885 108.6857 109.7966 104.2011 120.2079 118.0743 121.6992 122.8248 120.6922 116.4725 120.6839 116.4839 122.822 117.0445 121.9214 121.0333 123.8405 119.9072 116.1886 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D154 D155 D156 46 46 3 3 4 4 5 5 6 6 11 11 11 14 14 14 27 27 27 10 10 10 14 14 14 27 27 27 10 10 10 11 11 11 27 27 27 9 9 9 17 17 17 20 20 20 9 9 13 13 20 20 9 9 9 13 13 13 17 17 17 9 9 9 16 16 16 28 28 28 9 9 9 12 12 12 28 28 28 11 11 11 19 19 19 29 29 29 11 11 15 15 29 29 10 10 10 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 36 36 36 37 37 37 1 1 1 10 10 10 12 12 23 23 12 12 22 22 16 16 43 43 44 44 19 19 21 21 19 19 45 45 7 7 22 22 8 8 23 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 24 24 24 24 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 24 25 22 26 22 26 23 26 23 26 13 17 20 13 17 20 13 17 20 12 16 28 12 16 28 12 16 28 18 32 33 18 32 33 18 32 33 15 30 31 15 30 31 15 30 31 1 18 1 18 1 18 40 41 42 40 41 42 40 41 42 15 19 29 15 19 29 15 19 29 21 36 37 21 36 37 21 36 37 13 34 35 13 34 35 13 34 35 22 23 22 23 22 23 12 34 35 12 34 35 12 34 35 17 38 39 17 38 39 17 38 39 22 43 44 22 43 44 22 43 44 14 38 39 14 38 39 21 24 21 24 25 45 25 45 19 24 19 24 19 24 7 26 7 26 8 26 8 26 2 25 2 25 2 24 2 -4.7983 178.2165 11.33 -167.5429 -169.9426 11.1845 -27.682 152.6584 150.3205 -29.3392 -61.9041 174.3417 62.6135 165.4489 41.6947 -70.0336 53.6872 -70.067 178.2047 60.8039 -178.5524 -57.6035 -175.6983 -55.0546 65.8943 -54.5037 66.14 -172.9111 -40.4657 -161.0573 78.3888 -167.3993 72.0091 -48.5448 71.2283 -49.3633 -169.9172 55.7477 -64.8284 177.9728 169.479 48.903 -68.2958 -70.6338 168.7901 51.5913 153.0609 -27.1011 34.6325 -145.5295 -88.3561 91.482 -66.2171 55.0414 174.4868 57.5719 178.8303 -61.7243 -175.547 -54.2885 65.1569 -55.7091 175.3993 59.6498 179.7267 50.8351 -64.9144 62.8486 -66.043 178.2074 173.0936 53.0647 -64.8464 -66.458 173.5131 55.602 51.2817 -68.7472 173.3417 52.958 -70.1781 173.1301 -179.254 57.6099 -59.0819 -62.0851 174.7788 58.087 -17.8924 164.3845 -145.8644 36.4125 97.2457 -80.4774 -52.5172 70.0157 -174.4192 67.9421 -169.525 -53.9599 -175.3355 -52.8026 62.7625 22.8625 -94.2571 144.7419 143.8903 26.7707 -94.2302 -96.0277 146.8526 25.8517 46.7396 -75.1845 170.6954 168.2972 46.3731 -67.747 -74.7319 163.344 49.2239 -177.3034 -57.6388 58.2112 2.8568 122.5214 -121.6286 -1.9658 179.5749 175.7542 -2.7052 176.3272 -2.4532 -1.4801 179.7395 -12.4297 165.9726 109.9597 -71.638 -136.6507 41.7516 -173.174 5.6255 8.3908 -172.8096 -176.6706 2.9923 2.1578 -178.1793 -2.3921 174.6957 178.7613 -4.1509 -3.3187 179.4716 177.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.794612 0.000000 9.859559 4.094793 0.000000 11.146918 2.487337 2.149397 0.000000 9.209262 3.982690 7.062050 6.229113 0.000000 10.821863 2.427705 6.313798 4.911564 2.163551 0.000000 9.995595 2.880418 1.215153 1.241753 6.035246 5.132271 0.000000 9.638627 2.765002 6.086919 5.070794 1.223261 1.212927 4.992385 0.000000 3.518212 7.914983 6.427664 7.866669 7.405637 8.515343 6.664921 7.436246 0.000000 2.461768 8.422948 7.477120 8.706323 7.300783 8.671714 7.565951 7.533535 1.560262 0.000000 4.872784 6.451806 5.001997 6.355746 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7.502827 3.687142 5.043814 5.006550 2.759352 3.574167 4.244706 2.458373 5.035302 5.301458 3.860051 2.541218 4.476047 6.478046 2.970722 4.288415 6.749809 7.399459 1.415246 5.726759 3.848952 2.445706 0.000000 9.074142 2.478272 2.396305 2.401162 4.775681 4.339307 1.461777 3.829348 5.855532 6.633730 4.345989 3.895998 6.384119 6.908413 4.988356 3.909784 8.054151 8.228214 2.457828 6.839556 2.591714 1.440406 2.786759 0.000000 8.896065 2.406072 4.817755 4.179539 2.365418 2.388077 3.758716 1.482414 6.318646 6.658173 5.024173 3.853893 5.865610 7.699686 4.343288 5.188820 8.123894 8.715269 2.471781 6.976905 4.386435 2.862431 1.399704 2.440063 0.000000 9.656492 1.356758 3.658254 2.758593 3.634535 2.922033 2.477258 2.539960 6.717740 7.285824 5.271730 4.436662 6.744461 7.938558 5.237312 5.084749 8.754158 9.135174 2.901092 7.513344 3.936773 2.539477 2.456816 1.451684 1.422575 0.000000 3.653537 8.226369 6.943728 8.311582 7.524587 8.537736 7.065021 7.501010 1.116191 2.153659 2.140254 2.634312 2.660476 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4.021503 3.541496 1.105409 4.633526 2.192418 5.498266 2.973502 4.409488 4.779648 2.742789 6.336051 5.993453 5.068904 7.162217 6.412112 7.394547 3.696685 4.191172 3.820371 1.775384 0.000000 4.535116 9.407908 7.013114 8.860802 9.486442 10.286883 7.554494 9.300668 2.224002 3.436373 3.103958 4.418648 4.660740 1.103629 5.153277 3.122543 3.384864 2.221294 5.548940 4.157336 4.565927 5.620439 6.860023 7.004613 8.009246 8.124031 2.448306 3.580147 4.397718 4.733486 5.557425 0.000000 4.230039 9.284030 6.885528 8.790645 9.233721 10.241323 7.461112 9.157662 2.207547 2.859646 2.924822 4.361120 4.318306 1.105949 4.775409 3.459602 3.044003 2.212054 5.453397 2.889256 4.623209 5.562778 6.726126 6.914820 7.877529 8.010805 3.083038 2.831601 4.751533 4.788404 5.023427 1.779868 0.000000 5.005268 6.414240 6.446022 7.238666 4.788604 6.420526 6.170441 5.155804 3.446722 2.885416 2.909251 2.192548 2.201312 4.782800 1.107339 4.277781 4.369415 5.331873 2.825703 2.880624 4.564709 3.943026 3.123942 4.943907 4.353574 5.176016 3.953881 2.726750 3.079488 3.104666 2.494045 5.593976 4.875842 0.000000 5.212348 6.374484 7.082603 7.553877 4.081028 5.775641 6.592759 4.559513 3.914179 3.484312 3.541099 2.205840 2.161393 5.434790 1.105346 4.708765 4.762751 5.827362 2.854116 4.129001 5.097611 4.262040 2.709518 5.192595 4.024785 5.147334 3.920593 3.871987 2.480962 2.448192 2.511229 6.097348 5.849573 1.770798 0.000000 6.276274 7.200365 4.489835 6.377275 8.113880 8.505450 5.083342 7.654380 2.810756 4.261394 2.190633 3.485588 5.069269 2.883246 4.757902 1.105644 5.039557 4.411639 3.950048 4.726875 2.160272 3.493034 5.361645 4.733891 6.227753 6.013680 3.184867 2.558352 3.699922 5.316428 6.087075 2.543224 2.951996 5.045652 5.643679 0.000000 6.296205 6.502567 4.707842 6.095901 7.115509 7.417962 4.893838 6.629896 2.882167 4.312782 2.177043 2.698935 4.623945 3.599622 4.169283 1.109031 5.181910 4.869681 3.124562 5.204448 2.192257 2.959872 4.401801 4.221222 5.299922 5.273042 2.694318 3.075761 2.449492 4.583946 5.719748 3.296500 4.097596 4.766063 4.795843 1.780038 0.000000 2.798820 10.961279 9.157728 10.821647 10.174884 11.337430 9.523317 10.260798 2.980369 3.244240 4.470393 5.335366 4.348197 2.219374 5.480262 5.053663 2.161119 1.107148 6.781681 4.232283 6.560917 7.285250 7.857563 8.723879 9.177099 9.616634 2.828665 4.997586 5.132473 4.161987 4.950204 2.427584 3.081604 6.050275 6.272134 4.800553 5.024074 0.000000 2.841658 11.315271 9.266210 11.073507 10.595612 11.877010 9.746539 10.731596 3.364699 3.261467 4.731890 5.811735 4.677559 2.252835 5.780897 5.484203 2.192562 1.104821 7.197828 3.559997 6.842852 7.622576 8.308145 9.037245 9.608340 9.987525 3.773052 4.865716 5.940055 4.887570 5.082113 2.848687 2.458258 6.042508 6.715348 5.089357 5.797028 1.771042 0.000000 4.250194 7.891506 6.787675 8.133725 6.925179 8.407000 6.924977 7.176995 2.949412 2.223603 2.889989 3.350717 2.809505 3.639627 2.806922 4.290646 3.452877 4.139953 4.242787 1.103201 4.837182 4.871153 5.021691 6.024240 6.176977 6.659301 3.915578 2.221616 4.244653 3.863237 3.042285 4.627468 3.331510 2.232913 3.801233 4.589674 5.063762 5.122801 4.526544 0.000000 3.530594 9.372876 7.667490 9.314576 8.609058 10.020562 8.034090 8.812210 2.874924 2.232702 3.483503 4.432614 3.531812 2.756996 4.113508 4.680043 2.674501 2.948540 5.550497 1.104541 5.562477 6.012705 6.527826 7.283204 7.729649 8.111663 3.885432 2.991769 5.094138 4.372461 3.785232 3.808985 2.250837 3.855152 5.153387 4.595862 5.415696 4.045121 2.997853 1.781502 0.000000 3.051938 9.472735 8.533439 9.865679 7.943430 9.666799 8.656412 8.398826 3.552708 2.188930 4.150311 4.506669 2.800506 3.986060 3.580669 5.611602 2.716344 3.776635 5.662588 1.104660 6.422426 6.475996 6.307827 7.680778 7.559683 8.221468 4.332039 3.779363 5.146568 3.746580 2.535460 5.086702 3.837765 3.247158 4.400235 5.823710 6.212716 4.729022 3.960182 1.785183 1.783945 0.000000 7.691700 5.369303 2.419236 4.363311 6.984778 7.141230 3.052123 6.370779 4.256432 5.294325 2.893175 3.634597 5.759680 4.755197 4.852698 2.176722 6.499074 6.253213 3.202262 5.291350 1.107067 2.153991 4.435470 2.958508 4.899074 4.340458 4.832968 2.600060 4.286189 6.271950 6.638683 4.773387 4.485233 4.745169 5.615640 2.403963 3.088025 6.860451 6.863145 4.647320 5.320660 6.322770 0.000000 8.323553 5.123746 2.333877 3.976564 7.102326 6.863381 2.784733 6.295528 4.756883 6.037885 3.484036 3.935112 6.337342 5.320143 5.424985 2.184825 7.143267 6.806890 3.364255 6.430276 1.104905 2.166689 4.522648 2.783153 4.842448 4.164605 4.957048 3.723882 4.166570 6.572086 7.337235 5.046826 5.354886 5.624769 6.006270 2.551603 2.470097 7.166391 7.560607 5.921162 6.539255 7.478771 1.745445 0.000000 7.134973 4.529358 6.120388 6.061711 2.377111 3.787691 5.334684 2.583886 5.153427 5.150177 4.232348 2.742242 4.058462 6.673433 2.638139 4.922157 6.541423 7.388205 2.185183 5.646240 4.740555 3.444922 1.092542 3.878312 2.125133 3.419117 5.147545 4.501928 3.024200 4.272853 4.491526 7.153662 7.000929 2.889706 2.005935 5.994168 4.966186 7.817679 8.307887 5.033575 6.568991 6.066475 5.329455 5.472566 0.000000 11.434608 1.037593 3.515404 1.535755 5.106641 3.703240 2.294138 3.906061 8.315352 9.008938 6.811020 6.209856 8.599694 9.382764 7.106964 6.341540 10.465011 10.699372 4.683644 9.134146 4.951116 3.910583 4.388745 2.476420 3.248888 1.931976 8.517124 6.748508 6.609971 8.943221 9.268314 9.454087 9.353300 6.971140 7.072589 7.104975 6.554616 11.186757 11.504050 8.231610 9.612546 9.890300 5.160065 4.837423 5.331397 0.000000 0.3765374 0.1112967 0.0894560 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= 284 285 286 287 287 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16212 LenP2D= 51026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.55D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 285 286 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.26828167051 -1256.42883353606 -0.160551865548 -1253.82480176775 2.604031768311 -1256.72264950921 -2.897847741466 -1256.61048881563 0.112160693586 -1256.84267615304 -0.232187337415 -1256.93952256799 -0.096846414949 -1256.98771875158 -0.048196183588 -1256.99533681975 -0.007618068169 -1256.99614750040 -0.000810680654 -1256.99652053939 -0.000373038993 -1256.99655033208 -0.000029792683 -1256.99655746612 -0.000007134045 -1256.99687717791 -0.000319711790 -1256.99687427061 0.000002907302 -1256.99688045107 -0.000006180459 -1256.99688341914 -0.000002968076 -1256.99689046265 -0.000007043511 -1256.99689079019 -0.000000327532 -1256.99689080022 -0.000000010033 -1256.99689080358 -0.000000003360 -1256.99689080395 -0.000000000372 -1256.99689080396 -0.000000000012 -1256.99689080 23 1.252938468048e+03 -7.785229048782e+03 2.850487234549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -1.48147429e+00 1.71280378e+00 -1.63614191e-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 8 8 8 8 8 8 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 -0.050755630 -0.060528811 -0.005801946 0.051812104 0.025279209 0.011208902 -0.047415816 0.082666104 0.004906582 0.095440386 0.003482883 0.013931591 -0.051290366 -0.084248418 -0.015077910 0.099389078 -0.003833226 0.014989315 -0.026994573 -0.065334530 -0.012524420 -0.039490622 0.059663621 -0.001286686 -0.000256695 -0.002644050 0.005290656 -0.002926054 0.000250675 -0.015723935 -0.002358760 0.001458245 -0.010247231 -0.002962497 0.002302832 -0.000041379 -0.006111841 -0.009963522 0.001104032 0.002066233 0.007542227 -0.000687446 0.003600333 -0.008026709 -0.000891816 -0.003367861 0.001096540 0.001498019 0.047520472 0.047110326 0.005196233 -0.006269168 0.012559614 -0.000853888 -0.005058467 0.001530547 -0.003153054 0.002855272 0.002266970 0.006868622 -0.007909525 0.023122104 -0.002091518 0.008349518 0.006922799 0.002547053 0.007640990 -0.016787171 0.000187916 -0.014899896 -0.020860095 -0.004152921 -0.019899268 0.013663848 -0.002133449 -0.004723097 0.000669425 -0.001105907 0.000072071 -0.001381706 0.005773701 0.000592684 0.000527165 -0.004639568 -0.003064310 0.001634901 0.005695111 0.000396648 0.002216337 -0.001515045 0.001215037 0.000285935 0.000527494 0.000272294 0.001699561 -0.000955522 0.000879429 -0.000096219 0.002476995 0.001831261 0.000187182 -0.000916131 -0.003229281 0.000555510 0.000783072 0.001962250 -0.000238032 0.000891114 -0.000401980 -0.003160518 -0.000705581 -0.000162120 -0.002533268 -0.001050463 -0.001988971 -0.001448119 0.001095427 0.003300384 0.000193659 0.002483549 -0.002808189 0.005130093 0.002588421 -0.002944078 -0.003807785 -0.000018751 -0.000842468 -0.003063264 -0.006520136 -0.003531637 -0.005638742 0.005587372 0.006149430 0.007275208 0.001759892 -0.023682700 -0.017699337 -0.005296367 0.099389078 0.022153545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.04116229627 -1257.04118769266 -0.000025396393 -1257.04118459139 0.000003101272 -1257.04118808016 -0.000003488763 -1257.04118809523 -0.000000015077 -1257.04118828076 -0.000000185528 -1257.04118828805 -0.000000007292 -1257.04118829079 -0.000000002737 -1257.04118829084 -0.000000000055 -1257.04118829091 -0.000000000060 -1257.04118829 10 1.251319530056e+03 -7.711356731043e+03 2.814426375102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833352 -18.831829 -18.824979 -18.809487 -18.806376 -18.768291 -14.244663 -14.221570 -10.040813 -10.012154 -9.996670 -9.996401 -9.983464 -9.961834 -9.961388 -9.940597 -9.933688 -9.932326 -9.928490 -9.924961 -9.921068 -9.920391 -9.919464 -9.918262 -9.912994 -9.908897 -1.140115 -1.118481 -1.024843 -0.977126 -0.963699 -0.961832 -0.853838 -0.812764 -0.796468 -0.782132 -0.741977 -0.733993 -0.711274 -0.684463 -0.675873 -0.653148 -0.646770 -0.614210 -0.603718 -0.592806 -0.574640 -0.552900 -0.537123 -0.522481 -0.519716 -0.516005 -0.502857 -0.497982 -0.481925 -0.475935 -0.473362 -0.467188 -0.452158 -0.448626 -0.436249 -0.435590 -0.425696 -0.413580 -0.412209 -0.409520 -0.399459 -0.397941 -0.386083 -0.379880 -0.374466 -0.370802 -0.359420 -0.356465 -0.355606 -0.351621 -0.344341 -0.331402 -0.325489 -0.319949 -0.316452 -0.312975 -0.303705 -0.301637 -0.299108 -0.294294 -0.287783 -0.285334 -0.276522 -0.273857 -0.268141 -0.260751 -0.245693 -0.239611 -0.205831 -0.168521 -0.143565 -0.076639 -0.075237 -0.069896 0.010137 0.037596 0.042906 0.049437 0.057125 0.065401 0.070739 0.074842 0.077167 0.084691 0.092294 0.097843 0.100943 0.110786 0.111711 0.116822 0.117866 0.119510 0.128198 0.131408 0.135376 0.137249 0.143215 0.148795 0.154738 0.156460 0.163340 0.167148 0.169169 0.172662 0.180326 0.183264 0.187722 0.195727 0.198609 0.201490 0.203750 0.211903 0.215636 0.217977 0.224964 0.231759 0.237979 0.239059 0.249111 0.256211 0.261746 0.266976 0.273360 0.278776 0.281248 0.286269 0.297287 0.299015 0.306366 0.310707 0.312133 0.323271 0.333152 0.340371 0.343655 0.349831 0.352883 0.354468 0.355930 0.363128 0.366413 0.376720 0.382982 0.386102 0.392805 0.396803 0.404266 0.416614 0.417903 0.429759 0.440894 0.451472 0.457153 0.462907 0.467019 0.474151 0.482364 0.492782 0.496559 0.499308 0.507478 0.512561 0.518853 0.523605 0.528557 0.539286 0.546279 0.555487 0.560288 0.569945 0.573485 0.579512 0.581304 0.592475 0.607826 0.614495 0.620979 0.635208 0.643129 0.658270 0.673991 0.681594 0.688668 0.697639 0.715445 0.725706 0.731965 0.750440 0.770116 0.784638 0.796253 0.808493 0.813214 0.822307 0.849354 0.856241 0.862101 0.870651 0.881377 0.893567 0.897176 0.909766 0.927688 0.935286 0.947368 0.958418 0.965543 0.970915 0.988785 1.007740 1.015740 1.028619 1.040117 1.044960 1.056441 1.068132 1.072034 1.093719 1.097143 1.105320 1.119398 1.129471 1.145515 1.155359 1.158826 1.169734 1.191537 1.195682 1.222076 1.232170 1.243622 1.280556 1.295998 1.326839 1.356095 1.375516 1.393034 1.415881 1.454198 1.486948 1.542293 1.563725 1.596643 1.617731 1.693825 1.698239 1.731631 1.783626 22.268333 22.443367 22.516268 22.552408 22.554635 22.578886 22.582050 22.604764 22.624398 22.641118 22.658423 22.666752 22.675622 22.683878 22.711680 22.728330 22.734112 22.765592 31.303861 31.336950 41.424587 41.443718 41.499391 41.528562 41.539912 41.541673 29.116067 29.116536 29.114769 29.116527 29.116895 29.116669 22.047236 22.047130 15.954936 15.953650 15.955152 15.952327 15.954529 15.951566 15.953441 15.957160 15.955870 15.956821 15.956734 15.956464 15.956275 15.957226 15.955984 15.957231 15.956983 15.955947 2.467693 2.493235 2.534023 2.839157 2.655494 2.822840 1.627402 1.375331 1.875753 1.560383 1.412255 1.663914 1.518940 1.868352 1.652334 1.776709 1.491360 1.472924 1.828401 1.548701 1.796364 1.482355 1.821552 1.461579 1.725926 1.694573 1.905715 1.779029 1.877042 1.622530 1.867818 2.003097 1.475751 1.447991 1.586050 1.670515 1.132047 1.306756 1.578102 1.209439 1.232924 1.355406 1.540178 1.376618 1.305044 1.364960 1.663140 1.471512 1.208319 1.664631 1.462730 1.335449 1.322248 1.482563 1.258456 1.535029 1.451119 1.835287 2.117855 1.475845 2.101563 1.538571 1.993238 2.306617 2.372831 2.393156 1.994095 2.344448 2.236376 2.484423 2.582582 1.979650 1.914929 1.903685 3.000040 3.011060 1.932225 1.110201 1.272713 1.118441 1.541351 2.309775 1.470931 1.171227 1.147234 1.432409 1.294854 1.448147 1.404318 1.658851 1.505063 1.552535 1.472039 2.155613 1.637271 1.401242 1.555560 1.553932 1.921071 1.614479 1.808827 1.690489 1.730293 1.360076 2.349951 1.274573 1.675924 1.555707 1.543509 1.710752 1.758812 1.746597 1.640222 2.057759 1.657904 1.485886 1.980614 1.632275 1.732833 1.536163 1.752383 1.501366 1.684773 1.437599 1.696595 2.077361 1.773784 1.829330 1.718914 1.660999 2.298496 1.796055 2.156371 2.201631 1.955511 1.938485 2.188969 1.942617 2.360650 1.783492 2.009190 2.213765 2.156394 1.914656 2.360610 2.405558 1.886321 1.855826 2.101980 2.303610 1.916701 2.134724 2.201524 1.882485 2.315276 2.091939 2.074592 2.383776 2.152480 2.390710 2.588883 2.040276 2.310015 2.433637 2.713669 2.388757 2.245399 2.201070 2.232563 2.095711 2.100026 2.227779 2.460692 2.278696 2.225664 2.418253 2.102344 2.500460 2.511991 2.423335 2.208654 2.236976 2.304643 2.328853 2.238559 2.303100 2.174877 2.293313 2.112475 2.290061 2.273407 2.237035 2.424915 2.424342 2.585425 2.453197 2.777378 2.819370 2.657033 2.499312 2.702669 2.694578 2.872087 2.637425 2.975461 2.805313 2.975756 2.874488 2.924953 2.989760 2.982816 2.816153 2.830167 2.911061 2.877570 2.955109 2.666528 3.057734 2.680543 3.009570 2.796299 2.852150 2.934674 2.832979 2.926005 2.728702 2.780507 2.763753 2.813367 2.907552 2.916346 3.057643 2.919028 3.755150 3.265412 3.620886 3.058094 3.068298 2.958805 3.063951 4.802961 4.845297 3.446837 3.336393 5.066003 5.107632 5.279755 5.195931 57.412776 57.417385 57.416180 57.413163 57.408775 57.414538 57.409088 57.402923 57.409156 57.402913 57.399081 57.371305 57.391035 57.392865 57.391281 57.393076 57.398411 57.386078 80.066309 80.066565 105.851328 105.851313 105.843662 105.839825 105.842283 105.839958 1.251319530056D+03 PT28110.500S 2017-12-19T16:05:47.000+01:00 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 O O O O O O 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 -0.131518 -0.338649 -0.148960 -0.256808 -0.193172 -0.131224 0.047165 0.020942 -0.166224 0.306461 -0.080439 -0.215733 -0.537561 -0.554741 -0.476380 -0.543409 0.022754 -0.520295 0.502078 -0.817285 -0.552237 0.118462 -0.612923 0.152409 0.257820 -0.126259 0.230806 0.254740 0.238706 0.224992 0.233041 0.235750 0.225351 0.226774 0.212331 0.234583 0.229489 0.254013 0.249408 0.232008 0.234611 0.249134 0.257035 0.260935 0.281770 0.410248 0.00000 -18.76829 -14.24466 -14.22157 -10.04081 -10.01215 -9.99667 -9.99640 -9.98346 -9.96183 -9.96139 -9.94060 -9.93369 -9.93233 -9.92849 -9.92496 -9.92107 -9.92039 -9.91946 -9.91826 -9.91299 -9.90890 -1.14012 -1.11848 -1.02484 -0.97713 -0.96370 -0.96183 -0.85384 -0.81276 -0.79647 -0.78213 -0.74198 -0.73399 -0.71127 -0.68446 -0.67587 -0.65315 -0.64677 -0.61421 -0.60372 -0.59281 -0.57464 -0.55290 -0.53712 -0.52248 -0.51972 -0.51600 -0.50286 -0.49798 -0.48193 -0.47594 -0.47336 -0.46719 -0.45216 -0.44863 -0.43625 -0.43559 -0.42570 -0.41358 -0.41221 -0.40952 -0.39946 -0.39794 -0.38608 -0.37988 -0.37447 -0.37080 -0.35942 -0.35646 -0.35561 -0.35162 -0.34434 -0.33140 -0.32549 -0.31995 -0.31645 -0.31297 -0.30371 -0.30164 -0.29911 -0.29429 -0.28778 -0.28533 -0.27652 -0.27386 -0.26814 -0.26075 -0.24569 -0.23961 -0.20583 -0.16852 -0.14357 -0.07664 -0.07524 -0.06990 0.01014 0.03760 0.04291 0.04944 0.05712 0.06540 0.07074 0.07484 0.07717 0.08469 0.09229 0.09784 0.10094 0.11079 0.11171 0.11682 0.11787 0.11951 0.12820 0.13141 0.13538 0.13725 0.14322 0.14879 0.15474 0.15646 0.16334 0.16715 0.16917 0.17266 0.18033 0.18326 0.18772 0.19573 0.19861 0.20149 0.20375 0.21190 0.21564 0.21798 0.22496 0.23176 0.23798 0.23906 0.24911 0.25621 0.26175 0.26698 0.27336 0.27878 0.28125 0.28627 0.29729 0.29901 0.30637 0.31071 0.31213 0.32327 0.33315 0.34037 0.34365 0.34983 0.35288 0.35447 0.35593 0.36313 0.36641 0.37672 0.38298 0.38610 0.39280 0.39680 0.40427 0.41661 0.41790 0.42976 0.44089 0.45147 0.45715 0.46291 0.46702 0.47415 0.48236 0.49278 0.49656 0.49931 0.50748 0.51256 0.51885 0.52361 0.52856 0.53929 0.54628 0.55549 0.56029 0.56994 0.57349 0.57951 0.58130 0.59248 0.60783 0.61450 0.62098 0.63521 0.64313 0.65827 0.67399 0.68159 0.68867 0.69764 0.71544 0.72571 0.73196 0.75044 0.77012 0.78464 0.79625 0.80849 0.81321 0.82231 0.84935 0.85624 0.86210 0.87065 0.88138 0.89357 0.89718 0.90977 0.92769 0.93529 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13254 0.85913 0.97949 0.85468 1.20739 1.17733 0.98299 0.32561 0.30655 0.34725 1.13233 0.85933 0.95484 0.89892 1.01849 1.20878 1.22187 0.23598 0.31439 0.47026 1.13275 0.85880 0.99272 0.93823 1.23533 1.02270 1.03223 0.33609 0.26187 0.35197 1.13271 0.85892 0.97939 0.95075 0.85563 1.31603 1.13191 0.16789 0.44398 0.42581 1.13277 0.85882 0.99162 0.92955 1.20580 1.02412 1.05321 0.37655 0.26807 0.36453 1.13280 0.85876 0.99710 0.92718 0.89717 1.37819 1.00046 0.19621 0.43662 0.33073 1.15966 0.83049 0.88934 0.66488 0.94341 0.98731 0.97592 0.07604 0.16028 0.29901 1.15966 0.83050 0.89240 0.64918 0.96277 0.98113 0.96647 0.11875 0.15622 0.27821 1.17433 0.81394 0.71633 0.62768 0.86919 0.85721 0.89206 0.04406 0.03428 0.12076 1.17434 0.81385 0.71990 0.54164 0.86407 0.87805 0.84767 -0.05611 -0.00825 -0.07011 1.17429 0.81397 0.71756 0.59299 0.86836 0.85974 0.90093 0.02942 0.01318 0.11564 1.17431 0.81394 0.71857 0.61061 0.84255 0.87674 0.90384 0.01234 0.09775 0.13580 1.17428 0.81413 0.71983 0.67304 0.85094 0.89104 0.92006 0.09514 0.14427 0.24349 1.17427 0.81418 0.71915 0.65911 0.84307 0.89418 0.92563 0.09456 0.16063 0.26359 1.17428 0.81414 0.71952 0.65468 0.87039 0.87727 0.91020 0.09896 0.14402 0.20830 1.17425 0.81413 0.71628 0.68291 0.86851 0.90206 0.90244 0.09801 0.17575 0.18739 1.17473 0.81366 0.79369 0.39129 0.88950 0.88286 0.64906 0.10227 0.06510 0.19408 1.17427 0.81415 0.72300 0.64843 0.89708 0.85380 0.92509 0.13748 0.09789 0.23600 1.17435 0.81372 0.74616 0.48975 0.91242 0.90157 0.77878 -0.08967 -0.34850 0.20371 1.17423 0.81423 0.72099 0.73011 0.93011 0.93187 0.84771 0.24918 0.25373 0.13836 1.17423 0.81412 0.72236 0.65811 0.87568 0.88046 0.92829 0.12919 0.13464 0.22924 1.17443 0.81369 0.75540 0.48355 0.88891 0.93563 0.73312 -0.12313 0.01835 0.17806 1.17436 0.81380 0.75449 0.62003 0.91757 0.97827 0.72243 0.17139 0.21487 0.20983 1.17426 0.81389 0.74562 0.43625 0.91572 0.78431 0.89832 -0.16170 -0.04053 0.24357 1.17427 0.81387 0.75356 0.40006 0.91151 0.81419 0.88003 -0.16507 -0.14695 0.22879 1.17440 0.81382 0.77180 0.36195 0.80995 0.94169 0.78884 0.01835 0.28236 0.17318 0.51470 0.26544 0.51614 0.24217 0.51102 0.26733 0.51267 0.26762 0.51218 0.25164 0.51529 0.25098 0.51466 0.26461 0.51384 0.25626 0.51787 0.27093 0.51447 0.25555 0.51343 0.26238 0.50567 0.24300 0.50693 0.24163 0.51263 0.25668 0.51222 0.25664 0.50893 0.24480 0.50655 0.23078 0.50823 0.23286 0.50746 0.21186 0.44032 0.18254 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 O O O O O O 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 -0.172950 -0.315191 -0.162678 -0.263024 -0.205039 -0.155213 0.013661 0.004720 -0.149845 0.294951 -0.086084 -0.186443 -0.526225 -0.548365 -0.471754 -0.521730 0.043773 -0.507181 0.417715 -0.790535 -0.546322 0.141990 -0.577041 0.190294 0.335743 -0.136331 0.219865 0.241694 0.221643 0.219710 0.236183 0.233723 0.220736 0.229909 0.211202 0.229977 0.224196 0.251335 0.251433 0.230689 0.231138 0.246276 0.262669 0.258910 0.280674 0.377144 0.00000 -1.85643315e+00 1.68388892e+00 -1.66359455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7186 4.2800 -0.4228 6.3845 -199.6812 -174.7675 -147.0941 -7.1032 -1.3004 -4.1051 -25.8336 -0.9199 26.7535 -7.1032 -1.3004 -4.1051 51.2335 23.3918 -11.0069 -66.9393 147.5929 17.6934 4.3725 -0.7853 -16.7834 -10.0430 -12790.5439 -3430.0755 -493.7408 -440.6347 1.1461 10.0037 -106.6922 16.4786 -56.0054 -2843.4676 -1830.3955 -582.0846 -124.4870 -41.1859 -3.1555 0 -1257.0411883 8.376E-9 4.856E-5 -19.206634,-0.6839391,19.890573,-5.2810328,-0.9668168,-3.0520437 C01 [X(C18H20N2O6)] -1.8564332 1.6838889 -0.1663595 @ 0.000001526 -0.000007769 0.000024283 -0.000074089 -0.000071609 0.000015591 0.000115572 -0.000074664 -0.000065242 0.000132872 0.000053924 -0.000004531 0.000015348 0.000189885 -0.000032069 0.000006065 0.000010900 -0.000012650 -0.000251387 0.000118358 0.000108612 -0.000039279 -0.000182995 0.000010337 -0.000014590 -0.000010690 0.000088659 0.000063307 -0.000039729 -0.000070841 0.000013081 -0.000005727 -0.000045501 0.000023577 -0.000015217 0.000057747 -0.000019656 0.000013106 0.000028089 0.000016905 0.000023853 -0.000063542 -0.000002764 0.000011530 -0.000004580 -0.000035221 -0.000027210 -0.000007139 -0.000019621 0.000036591 -0.000039249 -0.000018942 -0.000028814 0.000097510 -0.000028951 0.000027541 -0.000013231 -0.000016156 0.000004300 0.000017574 -0.000018173 0.000008005 0.000005927 -0.000004354 0.000016110 -0.000013254 0.000046811 -0.000086686 -0.000008379 0.000040908 -0.000098843 -0.000037324 -0.000047833 0.000087226 0.000035687 0.000072597 0.000067114 -0.000030327 -0.000010996 -0.000003636 -0.000035219 -0.000006873 0.000000122 0.000031838 -0.000002964 -0.000007994 -0.000024617 0.000008564 -0.000005523 0.000006850 0.000007494 0.000015222 0.000009492 -0.000007369 -0.000010683 0.000013439 -0.000006225 -0.000016953 -0.000006622 0.000000965 0.000005444 0.000003007 0.000005654 0.000001787 0.000001734 -0.000002821 -0.000001817 -0.000003890 0.000003201 0.000000432 0.000006313 0.000015852 -0.000017926 -0.000013048 0.000001553 -0.000005866 -0.000020483 0.000007036 0.000004077 0.000006486 0.000011225 -0.000018027 0.000011346 0.000007651 0.000007284 0.000006043 -0.000014280 -0.000001034 -0.000012110 -0.000007278 -0.000004122 -0.000024237 -0.000000366 -0.000015668 0.000022659 0.000032427 0.000056393 -0.000021138 340.2023999999997 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000233498 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1105.inp" -scrdir="/scratch/" chk=000233498-Freq.chk nprocshared=4 mem=7GB #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 000233498 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000070 0.074609 0.019488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.084210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2388.5696356669 300 704 300 95 95 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.998450 0.000000 9.998250 4.134168 0.000000 11.382607 2.471225 2.260942 0.000000 9.279903 4.090763 7.111802 6.314679 0.000000 10.911464 2.710801 6.536126 5.127977 2.282430 0.000000 10.127199 2.865317 1.281959 1.330350 6.050142 5.293284 0.000000 9.709965 2.884914 6.161774 5.159632 1.297167 1.284187 5.014938 0.000000 3.573809 8.063348 6.534214 8.044053 7.495127 8.579039 6.752426 7.484671 0.000000 2.497869 8.625798 7.557323 8.919767 7.385907 8.835574 7.663173 7.637572 1.559482 0.000000 4.942180 6.600708 5.083050 6.528785 6.482995 7.359361 5.239286 6.307068 1.536802 2.562717 0.000000 5.275877 5.791940 5.344750 6.273238 5.070200 6.080973 5.117154 4.986839 2.502196 2.987150 1.558281 0.000000 3.085343 8.061125 7.765634 8.768451 6.219991 7.840810 7.613500 6.628048 2.530922 1.542159 3.027616 2.591650 0.000000 3.692412 9.252881 7.119227 8.904374 8.995932 10.006274 7.580659 8.936194 1.551731 2.455999 2.691509 3.979620 3.825199 0.000000 4.600514 6.536134 6.588356 7.373578 4.840250 6.380167 6.285942 5.154994 2.947499 2.548990 2.585961 1.560685 1.554895 4.435921 0.000000 6.158654 6.327973 4.182608 5.802766 7.045814 7.459470 4.511406 6.593045 2.587348 3.960793 1.537435 2.508313 4.454301 3.237962 3.916508 0.000000 1.253248 10.103414 8.833352 10.311179 8.787335 10.259424 9.031348 9.075805 2.391104 1.542090 3.806174 4.368988 2.628131 2.477583 3.965768 4.972446 0.000000 2.493095 10.476994 8.625713 10.331005 9.714398 10.948206 9.015065 9.824895 2.424358 2.502472 3.892286 4.875555 3.846971 1.557555 4.927093 4.666046 1.547414 0.000000 6.785427 4.257184 4.286482 4.858634 4.164171 4.801894 3.803741 3.789914 3.885806 4.435420 2.561836 1.538080 3.974565 5.233419 2.595090 2.887238 5.870882 6.303200 0.000000 3.228125 8.790317 7.562604 9.001682 7.668164 9.198851 7.754050 7.962476 2.618051 1.563005 3.136139 3.729681 2.554844 3.077683 3.138010 4.551020 2.460372 3.230897 4.895229 0.000000 7.450579 5.066636 2.678111 4.303166 6.515032 6.609480 2.994749 5.863355 3.924466 5.081370 2.525738 3.020042 5.373756 4.630471 4.437975 1.540268 6.282988 6.089630 2.560219 5.391761 0.000000 7.695904 3.793508 2.880848 3.711419 5.021600 5.120989 2.522002 4.341313 4.419553 5.265801 2.917980 2.598671 5.131584 5.492559 3.863787 2.570497 6.648937 6.794462 1.425849 5.579617 1.526778 0.000000 7.502827 3.687142 5.043814 5.006551 2.759353 3.574168 4.244706 2.458373 5.035302 5.301458 3.860050 2.541217 4.476047 6.478046 2.970722 4.288415 6.749809 7.399458 1.415245 5.726759 3.848952 2.445705 0.000000 9.074142 2.478272 2.396305 2.401162 4.775681 4.339307 1.461777 3.829348 5.855532 6.633731 4.345989 3.895998 6.384119 6.908413 4.988357 3.909784 8.054151 8.228214 2.457828 6.839556 2.591715 1.440406 2.786759 0.000000 8.896066 2.406072 4.817756 4.179539 2.365419 2.388076 3.758716 1.482414 6.318646 6.658173 5.024173 3.853893 5.865611 7.699686 4.343288 5.188819 8.123894 8.715269 2.471781 6.976905 4.386436 2.862430 1.399705 2.440062 0.000000 9.656492 1.356758 3.658255 2.758593 3.634535 2.922033 2.477259 2.539960 6.717740 7.285825 5.271730 4.436661 6.744462 7.938558 5.237312 5.084749 8.754158 9.135174 2.901092 7.513344 3.936773 2.539477 2.456817 1.451683 1.422575 0.000000 3.653537 8.226369 6.943729 8.311582 7.524588 8.537736 7.065021 7.501010 1.116191 2.153660 2.140255 2.634313 2.660476 2.148209 3.173192 2.847569 2.644800 2.691299 4.052126 3.537616 4.268369 4.680589 5.108322 6.100348 6.404653 6.879980 0.000000 5.227110 6.576755 4.878272 6.420310 6.579265 7.524023 5.125359 6.436170 2.173253 2.779135 1.111092 2.189030 3.383616 3.009858 2.843872 2.153220 4.099635 4.219153 2.849305 2.744765 2.664559 3.040761 4.079070 4.345489 5.143218 5.301275 3.066307 0.000000 5.287365 6.178675 5.866030 6.699466 5.363044 6.245060 5.596842 5.248384 2.673622 3.319908 2.148428 1.115121 2.805356 4.130666 2.157526 2.727978 4.452801 4.903032 2.144360 4.411001 3.462435 3.130796 2.947618 4.375091 4.217190 4.849330 2.319398 3.074447 0.000000 3.109753 8.385818 8.207746 9.140556 6.459835 7.987029 8.011003 6.843148 2.797694 2.175416 3.460182 2.898457 1.108561 4.067078 2.189136 4.678208 2.806638 3.945380 4.307481 3.505309 5.719671 5.491308 4.755795 6.749135 6.144361 7.069475 2.460163 4.087534 2.662899 0.000000 3.039893 8.664175 8.614648 9.535032 6.407216 8.249266 8.419384 7.004695 3.505214 2.194211 4.021502 3.541496 1.105409 4.633526 2.192417 5.498266 2.973502 4.409488 4.779648 2.742789 6.336051 5.993453 5.068904 7.162217 6.412112 7.394547 3.696685 4.191171 3.820371 1.775383 0.000000 4.535116 9.407909 7.013115 8.860803 9.486443 10.286883 7.554494 9.300669 2.224002 3.436373 3.103959 4.418649 4.660740 1.103629 5.153277 3.122544 3.384863 2.221295 5.548941 4.157336 4.565928 5.620440 6.860023 7.004614 8.009246 8.124032 2.448306 3.580147 4.397718 4.733487 5.557425 0.000000 4.230038 9.284030 6.885529 8.790644 9.233722 10.241323 7.461112 9.157662 2.207547 2.859646 2.924822 4.361120 4.318306 1.105948 4.775409 3.459602 3.044003 2.212054 5.453397 2.889256 4.623209 5.562778 6.726126 6.914820 7.877529 8.010805 3.083038 2.831601 4.751533 4.788403 5.023427 1.779867 0.000000 5.005268 6.414239 6.446022 7.238665 4.788605 6.420526 6.170441 5.155804 3.446722 2.885416 2.909250 2.192547 2.201312 4.782800 1.107339 4.277780 4.369415 5.331872 2.825702 2.880624 4.564709 3.943025 3.123942 4.943907 4.353574 5.176016 3.953881 2.726750 3.079488 3.104666 2.494045 5.593976 4.875841 0.000000 5.212348 6.374484 7.082604 7.553877 4.081028 5.775642 6.592760 4.559513 3.914179 3.484312 3.541099 2.205841 2.161394 5.434789 1.105346 4.708765 4.762751 5.827362 2.854116 4.129001 5.097611 4.262040 2.709518 5.192595 4.024785 5.147334 3.920593 3.871987 2.480963 2.448192 2.511228 6.097349 5.849573 1.770798 0.000000 6.276274 7.200365 4.489835 6.377275 8.113880 8.505450 5.083342 7.654379 2.810756 4.261394 2.190633 3.485588 5.069268 2.883246 4.757902 1.105644 5.039557 4.411639 3.950048 4.726874 2.160272 3.493034 5.361645 4.733891 6.227752 6.013680 3.184867 2.558352 3.699922 5.316428 6.087075 2.543225 2.951997 5.045651 5.643679 0.000000 6.296204 6.502567 4.707843 6.095901 7.115510 7.417963 4.893838 6.629896 2.882167 4.312782 2.177044 2.698936 4.623945 3.599622 4.169284 1.109031 5.181910 4.869681 3.124563 5.204448 2.192258 2.959873 4.401801 4.221223 5.299923 5.273043 2.694318 3.075761 2.449491 4.583946 5.719748 3.296501 4.097595 4.766062 4.795844 1.780038 0.000000 2.798820 10.961280 9.157729 10.821647 10.174885 11.337430 9.523318 10.260798 2.980370 3.244241 4.470393 5.335367 4.348197 2.219374 5.480262 5.053664 2.161119 1.107149 6.781682 4.232283 6.560918 7.285250 7.857563 8.723880 9.177100 9.616634 2.828665 4.997586 5.132473 4.161988 4.950204 2.427584 3.081604 6.050276 6.272135 4.800553 5.024074 0.000000 2.841657 11.315271 9.266211 11.073507 10.595612 11.877010 9.746539 10.731595 3.364699 3.261466 4.731890 5.811735 4.677558 2.252834 5.780897 5.484203 2.192562 1.104820 7.197827 3.559997 6.842852 7.622576 8.308144 9.037245 9.608340 9.987525 3.773052 4.865716 5.940054 4.887569 5.082112 2.848687 2.458258 6.042508 6.715347 5.089356 5.797028 1.771042 0.000000 4.250193 7.891506 6.787675 8.133725 6.925180 8.407000 6.924977 7.176995 2.949411 2.223602 2.889988 3.350717 2.809504 3.639626 2.806922 4.290645 3.452877 4.139952 4.242786 1.103201 4.837182 4.871153 5.021691 6.024240 6.176977 6.659301 3.915578 2.221615 4.244653 3.863236 3.042284 4.627467 3.331509 2.232913 3.801233 4.589673 5.063762 5.122801 4.526543 0.000000 3.530593 9.372877 7.667491 9.314576 8.609059 10.020563 8.034090 8.812211 2.874924 2.232702 3.483503 4.432614 3.531811 2.756997 4.113509 4.680044 2.674501 2.948540 5.550498 1.104542 5.562478 6.012705 6.527826 7.283205 7.729650 8.111663 3.885433 2.991769 5.094138 4.372461 3.785232 3.808985 2.250837 3.855152 5.153388 4.595862 5.415696 4.045121 2.997853 1.781503 0.000000 3.051938 9.472735 8.533439 9.865679 7.943431 9.666799 8.656412 8.398826 3.552708 2.188930 4.150311 4.506669 2.800506 3.986060 3.580670 5.611602 2.716345 3.776635 5.662588 1.104660 6.422427 6.475996 6.307828 7.680778 7.559683 8.221469 4.332039 3.779363 5.146569 3.746580 2.535461 5.086701 3.837765 3.247158 4.400235 5.823710 6.212716 4.729022 3.960181 1.785183 1.783945 0.000000 7.691700 5.369303 2.419237 4.363310 6.984778 7.141229 3.052123 6.370779 4.256432 5.294326 2.893175 3.634597 5.759679 4.755197 4.852698 2.176721 6.499074 6.253213 3.202262 5.291350 1.107066 2.153991 4.435470 2.958508 4.899074 4.340457 4.832969 2.600061 4.286188 6.271950 6.638683 4.773387 4.485234 4.745169 5.615640 2.403963 3.088026 6.860451 6.863145 4.647320 5.320660 6.322770 0.000000 8.323552 5.123746 2.333878 3.976565 7.102326 6.863381 2.784734 6.295528 4.756882 6.037885 3.484035 3.935112 6.337341 5.320143 5.424985 2.184825 7.143267 6.806890 3.364255 6.430276 1.104905 2.166690 4.522648 2.783154 4.842448 4.164605 4.957047 3.723882 4.166569 6.572086 7.337235 5.046826 5.354886 5.624768 6.006270 2.551603 2.470097 7.166391 7.560606 5.921162 6.539255 7.478771 1.745445 0.000000 7.134973 4.529358 6.120389 6.061711 2.377111 3.787692 5.334684 2.583886 5.153426 5.150177 4.232348 2.742242 4.058462 6.673433 2.638139 4.922156 6.541423 7.388205 2.185183 5.646240 4.740556 3.444922 1.092542 3.878312 2.125133 3.419118 5.147545 4.501928 3.024200 4.272853 4.491526 7.153663 7.000929 2.889706 2.005935 5.994168 4.966187 7.817679 8.307886 5.033574 6.568991 6.066475 5.329455 5.472566 0.000000 11.434608 1.037594 3.515404 1.535755 5.106641 3.703241 2.294137 3.906062 8.315351 9.008938 6.811019 6.209855 8.599694 9.382763 7.106964 6.341539 10.465010 10.699372 4.683644 9.134145 4.951115 3.910583 4.388746 2.476419 3.248888 1.931975 8.517123 6.748508 6.609970 8.943222 9.268314 9.454087 9.353300 6.971139 7.072589 7.104975 6.554616 11.186756 11.504049 8.231609 9.612546 9.890300 5.160064 4.837423 5.331397 0.000000 C18H20N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:20,16,21,14,18,15,13,23,12,11,22,19,9,25,17,24,26,10,8,7,1,2,5,6,3,4/E:(23,24)(25,26)/CRV:8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1,26.1/rA:46O1OO1O1O1O1NNCCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s11;s10;s9;s12s13;s11;s1s10;s14s17;s12;s10;s16;s19s21;s19;s7s22;s8s23;s2s24s25;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765373 0.1112967 0.0894560 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16212 LenP2D= 51026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.55D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 286 286 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.27047257907 -1256.42889873488 -0.158426155810 -1253.69980057316 2.729098161713 -1256.57930839203 -2.879507818865 -1253.50417787731 3.075130514722 -1256.79718626229 -3.293008384980 -1256.66565177440 0.131534487882 -1256.95945793388 -0.293806159479 -1257.02484576328 -0.065387829401 -1257.02279028949 0.002055473794 -1257.02003912000 0.002751169488 -1257.04002319820 -0.019984078195 -1257.04093279380 -0.000909595604 -1257.04093917837 -0.000006384565 -1257.04118577128 -0.000246592910 -1257.04118966317 -0.000003891891 -1257.04116853223 0.000021130936 -1257.04119152360 -0.000022991366 -1257.04119592752 -0.000004403923 -1257.04119599042 -0.000000062901 -1257.04119600684 -0.000000016416 -1257.04119600840 -0.000000001567 -1257.04119600850 -0.000000000099 -1257.04119600855 -0.000000000051 -1257.04119600859 -0.000000000041 -1257.04119601 25 1.251319506801e+03 -7.711356612352e+03 2.814426273876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 9.30D+02 1.81D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.46D+03 9.68D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 2.73D+00 1.72D-01. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.37D-03 4.27D-03. 97 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 5.11D-07 6.23D-05. 16 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 5.69D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.54D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 668 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.852 -2.650 265.251 -2.964 -1.419 137.271 600.443 2.090 616.713 15.168 -14.247 259.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8767.600S 2017-12-19T16:42:35.000+01:00 -18.83335 -18.83183 -18.82498 -18.80949 -18.80638 -18.76829 -14.24466 -14.22157 -10.04082 -10.01216 -9.99668 -9.99640 -9.98347 -9.96184 -9.96139 -9.94060 -9.93368 -9.93232 -9.92849 -9.92496 -9.92106 -9.92039 -9.91947 -9.91826 -9.91299 -9.90889 -1.14012 -1.11848 -1.02484 -0.97713 -0.96370 -0.96183 -0.85384 -0.81276 -0.79647 -0.78213 -0.74198 -0.73399 -0.71127 -0.68446 -0.67587 -0.65315 -0.64677 -0.61421 -0.60372 -0.59281 -0.57464 -0.55290 -0.53712 -0.52248 -0.51972 -0.51601 -0.50286 -0.49798 -0.48193 -0.47594 -0.47336 -0.46719 -0.45216 -0.44863 -0.43625 -0.43559 -0.42569 -0.41358 -0.41221 -0.40952 -0.39946 -0.39794 -0.38608 -0.37988 -0.37447 -0.37080 -0.35942 -0.35647 -0.35561 -0.35162 -0.34434 -0.33140 -0.32549 -0.31995 -0.31645 -0.31297 -0.30371 -0.30164 -0.29911 -0.29429 -0.28778 -0.28533 -0.27652 -0.27386 -0.26814 -0.26075 -0.24569 -0.23961 -0.20583 -0.16852 -0.14357 -0.07664 -0.07524 -0.06990 0.01013 0.03760 0.04291 0.04944 0.05713 0.06540 0.07074 0.07484 0.07717 0.08470 0.09229 0.09784 0.10094 0.11079 0.11171 0.11682 0.11786 0.11951 0.12820 0.13141 0.13538 0.13725 0.14322 0.14879 0.15474 0.15646 0.16334 0.16715 0.16917 0.17266 0.18032 0.18327 0.18772 0.19573 0.19861 0.20149 0.20375 0.21190 0.21563 0.21798 0.22497 0.23174 0.23798 0.23904 0.24911 0.25620 0.26174 0.26698 0.27336 0.27878 0.28125 0.28627 0.29729 0.29901 0.30636 0.31069 0.31213 0.32327 0.33316 0.34037 0.34365 0.34983 0.35288 0.35448 0.35593 0.36314 0.36640 0.37671 0.38297 0.38611 0.39281 0.39681 0.40427 0.41661 0.41790 0.42976 0.44090 0.45148 0.45715 0.46291 0.46702 0.47415 0.48237 0.49279 0.49656 0.49931 0.50747 0.51256 0.51886 0.52361 0.52856 0.53929 0.54627 0.55550 0.56029 0.56996 0.57349 0.57953 0.58132 0.59247 0.60782 0.61450 0.62098 0.63521 0.64312 0.65827 0.67398 0.68160 0.68867 0.69763 0.71544 0.72570 0.73197 0.75044 0.77012 0.78464 0.79625 0.80850 0.81320 0.82231 0.84936 0.85624 0.86211 0.87065 0.88138 0.89357 0.89718 0.90976 0.92769 0.93528 0.94737 0.95842 0.96554 0.97091 0.98878 1.00773 1.01574 1.02861 1.04011 1.04496 1.05644 1.06813 1.07203 1.09372 1.09715 1.10530 1.11940 1.12946 1.14552 1.15536 1.15883 1.16974 1.19154 1.19568 1.22207 1.23217 1.24363 1.28056 1.29600 1.32684 1.35609 1.37551 1.39304 1.41587 1.45420 1.48695 1.54229 1.56373 1.59665 1.61774 1.69383 1.69824 1.73164 1.78363 22.26833 22.44337 22.51627 22.55241 22.55463 22.57889 22.58205 22.60476 22.62440 22.64112 22.65842 22.66675 22.67563 22.68388 22.71168 22.72833 22.73411 22.76559 31.30386 31.33695 41.42459 41.44372 41.49939 41.52856 41.53991 41.54167 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 O O O O O O 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 -0.172946 -0.315198 -0.162671 -0.263027 -0.205038 -0.155210 0.013649 0.004716 -0.149584 0.294842 -0.086084 -0.186413 -0.526212 -0.548444 -0.471769 -0.521673 0.043772 -0.507264 0.417584 -0.790492 -0.546365 0.141893 -0.576991 0.190430 0.335775 -0.136301 0.219835 0.241629 0.221652 0.219711 0.236169 0.233730 0.220746 0.229924 0.211192 0.229968 0.224177 0.251360 0.251462 0.230686 0.231136 0.246267 0.262664 0.258916 0.280652 0.377141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.172946 0.061943 -0.162671 -0.263027 -0.205038 -0.155210 0.013649 0.004716 0.070251 0.294842 0.155545 0.035239 -0.070331 -0.093967 -0.030653 -0.067529 0.043772 -0.004441 0.417584 -0.082404 -0.024785 0.141893 -0.296338 0.190430 0.335775 -0.136301 0.00000 1.84798591e+00 -1.68215103e+00 -2.54446431e-01 3.11851869e+02 -2.65016840e+00 2.65250614e+02 -2.96449809e+00 -1.41904267e+00 1.37271484e+02 -4.2061 -0.0007 -0.0004 0.0009 5.8308 6.5596 24.0158 33.2530 40.6306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9327 33.2495 40.6303 54.2760 77.8573 88.3539 103.8881 128.1780 136.3661 155.1200 169.6119 184.6238 214.3063 223.8035 232.8431 247.7410 267.0022 280.5710 285.1542 321.6868 322.1461 352.3846 364.7908 386.6585 390.4172 401.5948 421.5880 454.5104 462.6005 474.7078 484.7461 513.2457 529.3066 556.0109 570.7116 581.2546 590.6351 626.3582 649.4655 679.2880 691.8915 702.1956 712.7416 732.6282 733.0256 748.8726 810.7801 818.2161 825.7174 856.4533 859.7186 865.5710 889.1755 903.0636 925.4641 939.0862 945.7835 963.1994 985.6344 998.5488 1008.2924 1013.8984 1031.9368 1059.7337 1068.9306 1078.1461 1088.0226 1100.0214 1118.9710 1130.2047 1132.7747 1157.4801 1169.3522 1181.4210 1197.7324 1201.2212 1204.8497 1212.6797 1228.4002 1241.2889 1243.8718 1255.5304 1258.7639 1266.7144 1287.1273 1292.9296 1295.6522 1302.1379 1314.9571 1320.1647 1325.1022 1334.0634 1345.8904 1353.2449 1357.5014 1369.8504 1376.0106 1384.1659 1386.2112 1418.8198 1428.8022 1436.8118 1459.1148 1469.0961 1471.3404 1473.2292 1479.1565 1486.2746 1490.2101 1580.9405 1600.0624 1657.3474 2763.1115 2903.9625 2913.1428 2963.4456 2979.4840 2982.6200 2986.8597 2991.0372 2991.5161 3001.1981 3007.8782 3038.3280 3043.6976 3048.4584 3054.4597 3058.2877 3073.5375 3082.2361 3084.3895 3179.4298 4.1234 7.4525 13.8551 9.2537 4.3263 9.0348 10.0465 5.1093 2.1584 1.9706 5.9368 2.0799 2.1612 4.7832 4.8875 3.9008 2.8391 3.5829 2.9701 8.9494 3.5888 4.3943 2.5156 6.1574 4.8908 4.8941 4.9402 4.8271 4.9278 5.5058 3.0215 3.1152 2.7081 2.6552 3.5004 4.2346 6.0128 5.3266 5.4187 5.0509 3.9389 7.5255 4.5986 7.2310 5.1089 8.2634 2.8078 1.7962 1.8585 2.0623 3.3520 3.7284 1.0666 3.0643 1.9602 1.7245 1.6678 2.3864 2.2797 1.9504 2.1042 2.2522 2.1140 3.0898 2.9942 2.5999 2.2110 6.0363 2.2071 1.7741 1.8772 1.8021 1.9454 3.3982 1.4621 2.9772 2.3485 1.9804 1.5787 1.6535 1.5663 1.9518 1.6645 1.7706 1.3557 1.5419 1.3561 1.9498 1.4323 1.9589 2.0554 1.5503 1.5065 1.7719 2.4540 5.8828 1.7011 1.9102 1.4212 1.4776 1.0799 2.0502 1.0731 1.0896 1.1226 1.1210 2.9924 1.0604 1.0785 3.9165 8.1366 12.0933 1.0677 1.0814 1.0797 1.0795 1.0661 1.0627 1.0414 1.0639 1.0567 1.0597 1.0651 1.0941 1.0987 1.1004 1.1018 1.0991 1.1023 1.0992 1.0994 1.0904 0.0014 0.0049 0.0135 0.0161 0.0155 0.0416 0.0639 0.0495 0.0236 0.0279 0.1006 0.0418 0.0585 0.1412 0.1561 0.1411 0.1193 0.1662 0.1423 0.5456 0.2194 0.3215 0.1972 0.5424 0.4392 0.4650 0.5173 0.5875 0.6213 0.7310 0.4183 0.4835 0.4470 0.4836 0.6717 0.8429 1.2359 1.2313 1.3467 1.3732 1.1110 2.1863 1.3764 2.2867 1.6174 2.7304 1.0875 0.7085 0.7466 0.8913 1.4597 1.6458 0.4968 1.4724 0.9891 0.8960 0.8790 1.3044 1.3049 1.1458 1.2604 1.3641 1.3264 2.0445 2.0157 1.7806 1.5421 4.3035 1.6282 1.3352 1.4192 1.4225 1.5673 2.7945 1.2358 2.5311 2.0086 1.7159 1.4035 1.5010 1.4279 1.8127 1.5539 1.6739 1.3233 1.5187 1.3413 1.9479 1.4592 2.0115 2.1264 1.6256 1.6078 1.9118 2.6645 6.5040 1.8977 2.1562 1.6091 1.7525 1.2989 2.4937 1.3461 1.3855 1.4318 1.4335 3.8574 1.3801 1.4111 5.7674 12.2734 19.5714 4.8027 5.3731 5.3984 5.5858 5.5762 5.5701 5.4737 5.6080 5.5717 5.6236 5.6776 5.9507 5.9968 6.0250 6.0567 6.0566 6.1351 6.1525 6.1623 6.4942 0.0408 1.0400 0.8105 4.0286 1.9587 0.8532 0.4935 0.6079 1.7516 0.2202 4.6624 0.3587 0.1922 0.3457 0.1610 0.4483 0.8737 0.8660 1.2227 1.8330 3.6371 0.4599 0.3584 10.7214 4.4342 5.1261 0.8576 1.2010 0.7586 6.9237 4.2751 1.9241 0.0320 3.9335 3.6664 0.1864 4.4009 4.0985 10.2128 12.9122 2.5402 2.2197 6.0450 27.8697 18.3075 3.5940 2.8229 10.3416 4.2810 9.6205 7.8264 10.4545 127.3675 12.3113 14.6174 19.3324 7.3484 12.6305 9.3824 9.0334 8.1905 18.3520 14.6187 25.3962 4.8627 6.1663 10.3900 232.1371 14.7200 8.1834 9.9505 23.3645 14.9770 87.4780 12.8634 108.9976 82.0055 71.5328 11.8452 13.7056 20.8553 33.8569 22.0423 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