Gaussian 09 GINC-KIMIK2077 CBGUSER 000227657 EM64L-G09RevD.01 7-Jan-2018 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 264.23539999999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11645.inp" -scrdir="/scratch/" chk=000227657.chk nprocshared=4 mem=3GB #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 000227657 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 15 16 6 10 17 18 7 11 19 20 8 12 21 22 6 13 14 8 13 14 10 23 24 25 26 12 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 1.5278 1.5483 1.5438 1.5423 1.5278 1.5483 1.5438 1.5423 1.5278 1.5483 1.5438 1.5423 1.5278 1.5483 1.5438 1.5423 1.406 1.4019 1.4019 1.406 1.4019 1.4019 1.5265 1.1077 1.105 1.1077 1.105 1.5265 1.105 1.1077 1.105 1.1077 1.0919 1.0919 1.0941 1.095 1.0953 1.0946 1.096 1.0935 1.0953 1.095 1.0941 1.0935 1.0946 1.096 1.0953 1.0941 1.095 1.0935 1.096 1.0946 1.095 1.0953 1.0941 1.0946 1.0935 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 1 1 6 2 2 5 3 3 8 4 4 7 1 1 1 10 10 23 2 2 2 9 9 25 3 3 3 12 12 27 4 4 4 11 11 29 5 5 7 6 6 8 1 1 1 33 33 34 1 1 1 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 6 13 13 5 14 14 8 13 13 7 14 14 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 7 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.9843 110.4274 108.2704 107.6825 110.0025 109.4678 110.9837 110.4285 108.2701 107.6822 110.0028 109.4675 110.9836 110.4275 108.2706 107.6825 110.0029 109.4676 110.9842 110.4275 108.2707 107.6824 110.0021 109.4678 122.8783 118.4672 118.6417 122.8776 118.4678 118.6417 122.8779 118.4674 118.6419 122.8783 118.4673 118.6416 111.5326 109.6122 109.8843 109.6947 110.1401 105.8162 111.5325 109.612 109.8842 109.6947 110.1402 105.8164 111.5324 109.8843 109.6121 110.1402 109.6947 105.8164 111.5326 109.8843 109.6123 110.1401 109.6947 105.816 122.7031 118.6485 118.6481 122.7031 118.6484 118.6482 111.3471 111.7523 111.1616 107.1966 107.9158 107.2502 111.4915 110.9635 111.515 107.1502 107.7053 107.8135 111.1617 111.7524 111.3469 107.2501 107.9157 107.1967 111.5152 111.4912 110.9636 107.7055 107.8134 107.1501 111.1616 111.347 111.7524 107.9157 107.2501 107.1968 111.5151 110.9635 111.4914 107.8133 107.7055 107.1502 111.7525 111.1616 111.347 107.2502 107.1966 107.9157 111.4915 111.5151 110.9635 107.7052 107.1502 107.8135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 9 9 15 15 16 16 5 5 5 15 15 15 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 15 15 15 10 10 17 17 18 18 6 6 6 17 17 17 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 17 17 17 11 11 19 19 20 20 7 7 7 19 19 19 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 11 11 11 19 19 19 12 12 21 21 22 22 8 8 8 21 21 21 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 12 12 12 21 21 21 1 1 13 13 1 1 6 6 2 2 5 5 3 3 13 13 3 3 8 8 4 4 7 7 1 1 1 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 13 6 13 6 13 10 23 24 10 23 24 10 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 14 5 14 5 14 9 25 26 9 25 26 9 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 13 8 13 8 13 12 27 28 12 27 28 12 27 28 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 7 14 7 14 7 14 11 29 30 11 29 30 11 29 30 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 2 14 2 14 7 31 7 31 8 32 8 32 4 14 4 14 5 31 5 31 6 32 6 32 2 25 26 2 25 26 2 25 26 4 29 30 4 29 30 4 29 30 16.0958 -165.2253 135.4362 -45.8849 -104.7303 73.9486 -46.2178 75.4638 -168.6517 -167.1903 -45.5087 70.3758 73.5802 -164.7382 -48.8537 -174.0597 66.0918 -53.6983 -52.7389 -172.5875 67.6225 66.831 -53.0175 -172.8076 -59.1065 60.2492 -179.5403 179.4598 -61.1845 59.026 61.3271 -179.3172 -59.1068 16.0988 -165.2272 135.4391 -45.8868 -104.7272 73.9469 -46.2209 75.4607 -168.6547 -167.1941 -45.5126 70.372 73.5767 -164.7418 -48.8572 -53.6998 66.0904 -174.0611 67.6207 -172.5892 -52.7406 -172.8093 -53.0192 66.8294 -179.5429 -59.1088 60.2467 59.0241 179.4582 -61.1863 -59.1083 61.3258 -179.3187 -16.0964 165.224 -135.4365 45.8839 104.73 -73.9496 46.2207 168.6545 -75.4608 167.1929 -70.3733 45.5114 -73.5775 48.8563 164.741 53.6995 174.0608 -66.0904 -67.6205 52.7408 172.5896 172.8091 -66.8296 53.0192 179.5431 -60.2467 59.109 -59.0236 61.1866 -179.4577 59.1094 179.3196 -61.3248 -16.0929 165.2321 -135.4332 45.8918 104.733 -73.942 46.217 168.6509 -75.4647 167.1895 -70.3766 45.5078 -73.5811 48.8528 164.7371 -66.0928 53.6974 174.0587 172.5866 -67.6232 52.738 53.017 172.8072 -66.8315 59.1064 179.5402 -60.2493 -179.46 -59.0262 61.1843 -61.3274 59.1064 179.3168 -1.3529 179.9752 179.9704 1.2985 179.9099 0.1095 -1.3542 178.8454 179.9132 0.1105 -1.3556 178.8417 1.349 -179.9782 -179.9736 -1.3008 -179.9081 -0.1077 1.3554 -178.8442 -179.9111 -0.1084 1.3568 -178.8406 63.5651 -58.0686 -174.1482 -58.0688 -179.7025 64.2179 -174.1481 64.2183 -51.8614 -63.5656 174.1476 58.0684 174.1476 51.8608 -64.2184 58.068 -64.2188 179.7021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 18364 LenP2D= 57685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.06D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00230 0.00230 0.00230 0.00230 0.00230 0.00230 0.00253 0.00373 0.00373 0.00560 0.00580 0.01017 0.01065 0.01081 0.01236 0.01410 0.01682 0.02064 0.02065 0.02065 0.02841 0.02863 0.03260 0.03299 0.04183 0.04228 0.04767 0.04768 0.04955 0.05041 0.05046 0.05046 0.05104 0.05144 0.05144 0.05255 0.05288 0.05288 0.05288 0.05357 0.05384 0.05384 0.05384 0.05498 0.05500 0.05500 0.05500 0.05558 0.05558 0.05558 0.05564 0.05683 0.06877 0.06901 0.07303 0.07330 0.07866 0.08107 0.08319 0.08319 0.08319 0.08361 0.10169 0.10257 0.12952 0.12969 0.13353 0.13740 0.14291 0.15587 0.15814 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16047 0.16070 0.17211 0.17229 0.20801 0.20873 0.23138 0.24107 0.24990 0.26759 0.26853 0.27055 0.27349 0.27727 0.28187 0.28187 0.28187 0.28276 0.28314 0.28314 0.28314 0.28382 0.28942 0.28961 0.29464 0.29491 0.31395 0.32845 0.32845 0.32845 0.32970 0.33124 0.33131 0.33131 0.33131 0.33997 0.34129 0.34129 0.34129 0.34150 0.34210 0.34210 0.34210 0.34226 0.34241 0.34241 0.34241 0.34288 0.34288 0.34288 0.34288 0.34347 0.34347 0.34347 0.34392 0.34410 0.34410 0.34410 0.34425 0.34598 0.35644 0.39254 0.41150 0.43431 0.44916 0.45313 0.46664 RFO step: Lambda=-1.45308461D-06. 1 2 3 0.00140502 0.00000158 0.00000000 0.00000140 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.92292 2.93905 2.93943 2.94653 2.92292 2.93904 2.93943 2.94653 2.92292 2.93904 2.93943 2.94653 2.92292 2.93905 2.93943 2.94653 2.69866 2.67473 2.67473 2.69866 2.67473 2.67473 2.90270 2.09485 2.09439 2.09485 2.09439 2.90270 2.09439 2.09485 2.09439 2.09485 2.07062 2.07062 2.09220 2.08750 2.08898 2.08897 2.08771 2.09245 2.08898 2.08750 2.09220 2.09245 2.08897 2.08771 2.08898 2.09220 2.08750 2.09245 2.08771 2.08897 2.08750 2.08898 2.09220 2.08897 2.09245 2.08771 1.92334 1.94632 1.90400 1.87803 1.91854 1.89326 1.92333 1.94633 1.90400 1.87803 1.91855 1.89326 1.92332 1.94633 1.90401 1.87803 1.91855 1.89326 1.92334 1.94632 1.90401 1.87803 1.91854 1.89326 2.14918 2.07705 2.05666 2.14918 2.07706 2.05666 2.14918 2.07706 2.05666 2.14919 2.07705 2.05666 1.96619 1.90256 1.89638 1.91343 1.92320 1.85884 1.96618 1.90256 1.89638 1.91343 1.92320 1.85885 1.96618 1.89638 1.90255 1.92320 1.91343 1.85885 1.96619 1.89638 1.90256 1.92320 1.91343 1.85884 2.16968 2.05672 2.05672 2.16968 2.05672 2.05672 1.91402 1.96228 1.93741 1.87380 1.88851 1.88526 1.93292 1.94945 1.92649 1.87520 1.88750 1.89018 1.93741 1.96229 1.91402 1.88526 1.88851 1.87380 1.92649 1.93292 1.94946 1.88750 1.89018 1.87520 1.93741 1.91402 1.96229 1.88851 1.88526 1.87380 1.92649 1.94946 1.93292 1.89018 1.88750 1.87520 1.96228 1.93741 1.91402 1.88526 1.87380 1.88851 1.93293 1.92649 1.94945 1.88750 1.87520 1.89018 0.27845 -2.88960 2.36297 -0.80509 -1.82937 1.28575 -0.79048 1.33754 -2.92656 -2.91602 -0.78800 1.23109 1.30861 -2.84656 -0.82747 -3.02216 1.17777 -0.93631 -0.91098 -2.99424 1.17487 1.16385 -0.91941 -3.03349 -1.01482 1.07457 -3.10462 -3.12558 -1.03618 1.06781 1.10851 -3.08528 -0.98129 0.27853 -2.88953 2.36304 -0.80502 -1.82930 1.28582 -0.79056 1.33746 -2.92663 -2.91610 -0.78808 1.23101 1.30853 -2.84664 -0.82754 -0.93632 1.17776 -3.02217 1.17484 -2.99426 -0.91101 -3.03350 -0.91942 1.16383 -3.10461 -1.01482 1.07457 1.06782 -3.12557 -1.03617 -0.98128 1.10852 -3.08527 -0.27851 2.88954 -2.36302 0.80503 1.82932 -1.28581 0.79057 2.92664 -1.33745 2.91610 -1.23101 0.78808 -1.30853 0.82755 2.84664 0.93632 3.02217 -1.17776 -1.17484 0.91101 2.99427 3.03350 -1.16383 0.91943 3.10461 -1.07458 1.01482 -1.06782 1.03617 3.12557 0.98127 3.08527 -1.10852 -0.27841 2.88963 -2.36292 0.80512 1.82942 -1.28572 0.79047 2.92654 -1.33755 2.91600 -1.23111 0.78798 -1.30863 0.82745 2.84653 -1.17777 0.93631 3.02216 2.99425 -1.17486 0.91099 0.91942 3.03349 -1.16384 1.01480 3.10460 -1.07460 3.12556 -1.06783 1.03617 -1.10853 0.98127 3.08526 -0.03223 3.13554 3.13553 0.02012 -3.13808 0.01599 -0.02155 3.13252 -3.13807 0.01599 -0.02155 3.13252 0.03219 -3.13557 -3.13557 -0.02014 3.13810 -0.01597 0.02156 -3.13251 3.13810 -0.01597 0.02156 -3.13251 1.10120 -1.02066 -3.06107 -1.02066 3.14067 1.10025 -3.06107 1.10026 -0.94016 -1.10121 3.06106 1.02065 3.06106 0.94015 -1.10026 1.02065 -1.10027 -3.14068 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0.00014 0.00002 0.00002 0.00048 -0.00021 -0.00003 -0.00021 -0.00003 0.00048 -0.00003 -0.00021 -0.00003 -0.00021 -0.00004 -0.00004 -0.00029 -0.00019 -0.00027 -0.00033 -0.00028 -0.00031 -0.00027 -0.00019 -0.00029 -0.00031 -0.00033 -0.00028 -0.00027 -0.00029 -0.00019 -0.00031 -0.00028 -0.00033 -0.00019 -0.00027 -0.00029 -0.00033 -0.00031 -0.00028 0.00033 -0.00009 0.00049 -0.00001 -0.00030 -0.00044 0.00032 -0.00009 0.00049 -0.00001 -0.00030 -0.00044 0.00033 -0.00009 0.00049 -0.00001 -0.00030 -0.00044 0.00033 -0.00009 0.00049 -0.00001 -0.00030 -0.00044 0.00020 -0.00007 -0.00013 0.00020 -0.00007 -0.00013 0.00020 -0.00007 -0.00013 0.00020 -0.00006 -0.00013 0.00054 -0.00031 0.00007 -0.00013 0.00014 -0.00037 0.00054 -0.00031 0.00007 -0.00013 0.00014 -0.00037 0.00054 0.00007 -0.00031 0.00014 -0.00013 -0.00037 0.00054 0.00007 -0.00031 0.00014 -0.00013 -0.00037 0.00027 -0.00013 -0.00013 0.00027 -0.00013 -0.00013 0.00033 -0.00034 0.00024 -0.00009 -0.00015 0.00000 0.00018 -0.00019 -0.00025 0.00017 0.00015 -0.00003 0.00024 -0.00034 0.00033 0.00000 -0.00015 -0.00009 -0.00026 0.00017 -0.00019 0.00015 -0.00003 0.00017 0.00024 0.00033 -0.00034 -0.00015 0.00000 -0.00009 -0.00026 -0.00019 0.00018 -0.00003 0.00015 0.00017 -0.00034 0.00024 0.00033 0.00000 -0.00010 -0.00015 0.00017 -0.00025 -0.00019 0.00015 0.00017 -0.00003 -0.00047 -0.00006 -0.00032 0.00009 -0.00061 -0.00019 0.00154 0.00152 0.00096 0.00147 0.00145 0.00088 0.00216 0.00214 0.00157 -0.00106 -0.00095 -0.00088 -0.00072 -0.00061 -0.00054 -0.00132 -0.00121 -0.00114 0.00263 0.00283 0.00249 0.00211 0.00231 0.00197 0.00254 0.00274 0.00240 -0.00047 -0.00005 -0.00032 0.00009 -0.00061 -0.00019 0.00154 0.00152 0.00095 0.00147 0.00144 0.00088 0.00216 0.00213 0.00157 -0.00088 -0.00094 -0.00106 -0.00054 -0.00061 -0.00072 -0.00114 -0.00121 -0.00132 0.00249 0.00263 0.00283 0.00197 0.00211 0.00231 0.00240 0.00254 0.00274 0.00046 0.00005 0.00032 -0.00010 0.00060 0.00019 -0.00154 -0.00095 -0.00152 -0.00147 -0.00088 -0.00144 -0.00216 -0.00157 -0.00214 0.00088 0.00106 0.00095 0.00054 0.00072 0.00061 0.00114 0.00132 0.00121 -0.00249 -0.00283 -0.00263 -0.00197 -0.00231 -0.00211 -0.00240 -0.00274 -0.00254 0.00046 0.00005 0.00031 -0.00010 0.00060 0.00019 -0.00154 -0.00095 -0.00152 -0.00146 -0.00087 -0.00144 -0.00216 -0.00157 -0.00213 0.00094 0.00088 0.00106 0.00060 0.00054 0.00072 0.00120 0.00114 0.00132 -0.00262 -0.00248 -0.00283 -0.00210 -0.00196 -0.00231 -0.00253 -0.00240 -0.00274 -0.00003 -0.00044 -0.00044 -0.00085 0.00051 -0.00019 0.00091 0.00021 0.00051 -0.00019 0.00091 0.00021 0.00004 0.00045 0.00045 0.00086 -0.00052 0.00018 -0.00091 -0.00021 -0.00052 0.00018 -0.00091 -0.00021 -0.00228 -0.00216 -0.00172 -0.00216 -0.00204 -0.00160 -0.00172 -0.00160 -0.00115 0.00228 0.00172 0.00216 0.00172 0.00116 0.00160 0.00216 0.00160 0.00204 2.92225 2.93928 2.93994 2.94723 2.92224 2.93928 2.93994 2.94723 2.92224 2.93928 2.93994 2.94723 2.92225 2.93929 2.93994 2.94723 2.69880 2.67475 2.67475 2.69880 2.67475 2.67475 2.90317 2.09463 2.09436 2.09463 2.09436 2.90317 2.09436 2.09463 2.09436 2.09463 2.07058 2.07058 2.09192 2.08730 2.08871 2.08864 2.08742 2.09214 2.08871 2.08730 2.09192 2.09214 2.08864 2.08742 2.08871 2.09192 2.08730 2.09214 2.08742 2.08864 2.08730 2.08871 2.09192 2.08864 2.09214 2.08742 1.92366 1.94623 1.90449 1.87802 1.91824 1.89283 1.92365 1.94623 1.90449 1.87802 1.91825 1.89282 1.92365 1.94623 1.90450 1.87802 1.91825 1.89282 1.92366 1.94622 1.90450 1.87802 1.91824 1.89283 2.14939 2.07699 2.05653 2.14938 2.07699 2.05653 2.14938 2.07699 2.05653 2.14939 2.07699 2.05653 1.96673 1.90225 1.89645 1.91330 1.92334 1.85848 1.96672 1.90225 1.89645 1.91330 1.92334 1.85848 1.96672 1.89645 1.90225 1.92334 1.91330 1.85848 1.96672 1.89645 1.90225 1.92334 1.91330 1.85847 2.16995 2.05659 2.05659 2.16995 2.05659 2.05659 1.91436 1.96194 1.93765 1.87370 1.88837 1.88526 1.93310 1.94927 1.92624 1.87536 1.88766 1.89015 1.93765 1.96194 1.91435 1.88526 1.88837 1.87370 1.92624 1.93309 1.94927 1.88766 1.89015 1.87536 1.93765 1.91435 1.96194 1.88837 1.88526 1.87370 1.92624 1.94927 1.93309 1.89015 1.88765 1.87536 1.96194 1.93765 1.91436 1.88526 1.87370 1.88837 1.93310 1.92623 1.94927 1.88766 1.87536 1.89015 0.27798 -2.88966 2.36264 -0.80500 -1.82998 1.28556 -0.78894 1.33906 -2.92560 -2.91455 -0.78655 1.23197 1.31077 -2.84442 -0.82590 -3.02322 1.17682 -0.93719 -0.91171 -2.99485 1.17433 1.16253 -0.92062 -3.03463 -1.01219 1.07741 -3.10213 -3.12347 -1.03387 1.06978 1.11105 -3.08254 -0.97888 0.27806 -2.88959 2.36272 -0.80493 -1.82991 1.28563 -0.78902 1.33898 -2.92568 -2.91463 -0.78664 1.23189 1.31069 -2.84450 -0.82597 -0.93720 1.17681 -3.02323 1.17431 -2.99487 -0.91173 -3.03464 -0.92063 1.16251 -3.10213 -1.01219 1.07740 1.06979 -3.12346 -1.03386 -0.97888 1.11105 -3.08253 -0.27805 2.88959 -2.36270 0.80494 1.82992 -1.28562 0.78902 2.92569 -1.33897 2.91463 -1.23189 0.78664 -1.31069 0.82598 2.84450 0.93720 3.02323 -1.17681 -1.17430 0.91173 2.99487 3.03464 -1.16251 0.92063 3.10212 -1.07741 1.01219 -1.06979 1.03386 3.12346 0.97887 3.08253 -1.11106 -0.27795 2.88968 -2.36261 0.80503 1.83001 -1.28553 0.78893 2.92559 -1.33907 2.91453 -1.23198 0.78654 -1.31079 0.82588 2.84440 -1.17682 0.93719 3.02322 2.99485 -1.17433 0.91171 0.92062 3.03463 -1.16252 1.01218 3.10211 -1.07742 3.12346 -1.06979 1.03386 -1.11106 0.97887 3.08252 -0.03226 3.13510 3.13509 0.01927 -3.13757 0.01580 -0.02064 3.13273 -3.13756 0.01581 -0.02064 3.13273 0.03223 -3.13512 -3.13512 -0.01929 3.13758 -0.01579 0.02065 -3.13272 3.13758 -0.01579 0.02065 -3.13272 1.09892 -1.02281 -3.06279 -1.02282 3.13863 1.09866 -3.06278 1.09866 -0.94131 -1.09893 3.06278 1.02281 3.06278 0.94130 -1.09866 1.02281 -1.09867 -3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000044 0.005791 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.230822e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 15 16 6 10 17 18 7 11 19 20 8 12 21 22 6 13 14 8 13 14 10 23 24 25 26 12 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 1.5467 1.5553 1.5555 1.5592 1.5467 1.5553 1.5555 1.5592 1.5467 1.5553 1.5555 1.5592 1.5467 1.5553 1.5555 1.5592 1.4281 1.4154 1.4154 1.4281 1.4154 1.4154 1.536 1.1085 1.1083 1.1085 1.1083 1.536 1.1083 1.1085 1.1083 1.1085 1.0957 1.0957 1.1071 1.1047 1.1054 1.1054 1.1048 1.1073 1.1054 1.1047 1.1071 1.1073 1.1054 1.1048 1.1054 1.1071 1.1047 1.1073 1.1048 1.1054 1.1047 1.1054 1.1071 1.1054 1.1073 1.1048 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 1 1 6 2 2 5 3 3 8 4 4 7 1 1 1 10 10 23 2 2 2 9 9 25 3 3 3 12 12 27 4 4 4 11 11 29 5 5 7 6 6 8 1 1 1 33 33 34 1 1 1 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 6 13 13 5 14 14 8 13 13 7 14 14 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 7 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.1992 111.516 109.0914 107.603 109.9245 108.4759 110.1985 111.5165 109.0914 107.603 109.925 108.4758 110.1984 111.5163 109.0917 107.6029 109.9251 108.4758 110.1992 111.5157 109.0917 107.603 109.9244 108.476 123.1392 119.0065 117.8377 123.1388 119.0067 117.838 123.1388 119.0066 117.838 123.1393 119.0064 117.8377 112.6543 109.0084 108.6544 109.6313 110.1913 106.504 112.654 109.0084 108.6547 109.6315 110.191 106.5042 112.6539 108.6548 109.0083 110.1911 109.6315 106.5042 112.6543 108.6544 109.0085 110.1913 109.6312 106.5039 124.3133 117.8416 117.8414 124.3133 117.8414 117.8416 109.6654 112.4306 111.0055 107.3607 108.2037 108.0175 110.7483 111.6955 110.3798 107.4409 108.146 108.2996 111.0055 112.4308 109.6652 108.0175 108.2038 107.3606 110.3799 110.7482 111.6956 108.1459 108.2996 107.4409 111.0055 109.6652 112.4308 108.2038 108.0175 107.3607 110.3799 111.6956 110.7482 108.2996 108.1459 107.4409 112.4306 111.0054 109.6655 108.0174 107.3607 108.2038 110.7485 110.3797 111.6955 108.1459 107.4409 108.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 9 9 15 15 16 16 5 5 5 15 15 15 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 15 15 15 10 10 17 17 18 18 6 6 6 17 17 17 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 17 17 17 11 11 19 19 20 20 7 7 7 19 19 19 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 11 11 11 19 19 19 12 12 21 21 22 22 8 8 8 21 21 21 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 12 12 12 21 21 21 1 1 13 13 1 1 6 6 2 2 5 5 3 3 13 13 3 3 8 8 4 4 7 7 1 1 1 23 23 23 24 24 24 3 3 3 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 13 6 13 6 13 10 23 24 10 23 24 10 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 14 5 14 5 14 9 25 26 9 25 26 9 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 13 8 13 8 13 12 27 28 12 27 28 12 27 28 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 7 14 7 14 7 14 11 29 30 11 29 30 11 29 30 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 2 14 2 14 7 31 7 31 8 32 8 32 4 14 4 14 5 31 5 31 6 32 6 32 2 25 26 2 25 26 2 25 26 4 29 30 4 29 30 4 29 15.9542 -165.5621 135.388 -46.1283 -104.8155 73.6682 -45.2913 76.6353 -167.6795 -167.0757 -45.1491 70.5361 74.9777 -163.0957 -47.4105 -173.1569 67.4812 -53.6465 -52.1955 -171.5573 67.315 66.6837 -52.6782 -173.8059 -58.145 61.5686 -177.8814 -179.0826 -59.369 61.181 63.5129 -176.7735 -56.2235 15.9586 -165.558 135.3923 -46.1244 -104.8112 73.6722 -45.2957 76.6309 -167.6836 -167.0802 -45.1536 70.5319 74.9731 -163.1003 -47.4148 -53.6474 67.4804 -173.1578 67.3135 -171.5586 -52.1968 -173.8069 -52.6791 66.6827 -177.8813 -58.1449 61.5686 61.1817 -179.082 -59.3685 -56.223 63.5134 -176.7731 -15.9577 165.5584 -135.3911 46.125 104.8123 -73.6716 45.2962 167.6841 -76.6304 167.0803 -70.5317 45.1538 -74.973 47.4149 163.1005 53.6472 173.1576 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.23539999999986 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4261197 0.2277221 0.1710323 -9.88841 -9.88809 -9.88808 -9.87939 -9.87939 -9.87928 -9.87928 -9.87706 -9.87704 -9.87083 -9.87082 -9.87082 -9.87082 -9.87079 -9.87079 -9.87078 -9.87078 -0.79233 -0.76737 -0.73313 -0.72420 -0.72385 -0.65875 -0.64610 -0.64554 -0.63688 -0.61396 -0.61356 -0.61110 -0.61027 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 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AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4140709 0.2217951 0.1659195 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= 283 284 284 284 284 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 18308 LenP2D= 57325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 284 284 284 284 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.958602499606 -857.152475251064 -0.193872751458 -857.544322534481 -0.391847283417 -857.544508975255 -0.000186440774 -857.548634359469 -0.004125384215 -857.548680356333 -0.000045996863 -857.548690472129 -0.000010115797 -857.548138919216 0.000551552913 -857.548146727796 -0.000007808579 -857.548146707342 0.000000020454 -857.548146752705 -0.000000045363 -857.548146753287 -0.000000000582 -857.548146753602 -0.000000000316 -857.548146753673 -0.000000000071 -857.548146753697 -0.000000000024 -857.548146754 15 8.536995496359e+02 -5.964492471041e+03 2.265313399901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 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. 3.87330534e-06 -5.39429393e-06 5.16507706e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005339605 -0.003160010 0.004378648 0.005337822 0.003158032 -0.004382222 -0.005338271 -0.003158245 0.004380074 -0.005338157 0.003159431 -0.004380413 0.004667672 -0.007633696 0.000875788 0.004669087 0.007635608 -0.000875140 -0.004667078 -0.007635530 0.000877951 -0.004666381 0.007637893 -0.000872760 0.001914120 -0.000319128 0.001257305 0.001912480 0.000320248 -0.001257558 -0.001912567 -0.000320384 0.001257612 -0.001915055 0.000318396 -0.001256998 -0.000002039 -0.001886075 -0.000786159 -0.000001613 0.001886024 0.000783213 -0.002401795 -0.001527292 -0.000429118 0.000715428 0.000712417 -0.003061499 -0.002404556 0.001525849 0.000430267 0.000714805 -0.000713265 0.003061892 0.002402153 -0.001526867 -0.000429180 -0.000716707 0.000713937 -0.003061661 0.002402687 0.001525768 0.000428894 -0.000714288 -0.000711561 0.003061501 -0.000761403 -0.000286480 0.000359760 0.000469432 -0.002677461 -0.001197291 -0.000761327 0.000286539 -0.000359968 0.000469906 0.002676854 0.001197018 -0.000469860 -0.002676951 -0.001196884 0.000761538 -0.000286556 0.000359692 -0.000468936 0.002677252 0.001197208 0.000761548 0.000286113 -0.000360182 0.000000057 -0.001045092 0.000055755 0.000000341 0.001046582 -0.000057515 0.007782226 -0.002955096 -0.000763758 -0.003555980 -0.005076833 -0.001284016 -0.001109779 0.003101194 0.005907097 -0.005915246 -0.003582882 -0.000986320 0.000248851 0.003547504 -0.004529811 0.007526198 -0.004880356 0.000790246 -0.001111468 -0.003100976 -0.005906796 -0.003555445 0.005076362 0.001284899 0.007783078 0.002954706 0.000762372 0.007526895 0.004880312 -0.000791843 -0.005913784 0.003583474 0.000987838 0.000249388 -0.003547749 0.004529438 0.001111760 0.003101176 0.005906331 -0.007782897 -0.002954897 -0.000761485 0.003554968 -0.005077098 -0.001284905 -0.007526440 -0.004880211 0.000792662 -0.000249868 0.003547181 -0.004529503 0.005914571 -0.003583880 -0.000988177 0.003557025 0.005076317 0.001283773 0.001109500 -0.003101362 -0.005906288 -0.007782272 0.002955065 0.000764019 0.005914973 0.003582923 0.000985927 -0.007526302 0.004880363 -0.000790298 -0.000248602 -0.003547587 0.004530571 0.007783078 0.003427956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.555808746223 -857.555918719080 -0.000109972857 -857.555919578728 -0.000000859648 -857.555556483543 0.000363095185 -857.555561737096 -0.000005253553 -857.555561732851 0.000000004245 -857.555561752016 -0.000000019164 -857.555561752801 -0.000000000786 -857.555561752849 -0.000000000048 -857.555561752953 -0.000000000104 -857.555561752944 0.000000000009 -857.555561753 11 8.527184606256e+02 -5.915878844303e+03 2.241612544348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.908372 -9.908370 -9.908369 -9.908361 -9.894042 -9.894027 -9.893772 -9.893762 -9.881906 -9.881904 -9.881811 -9.881810 -9.880878 -9.880858 -9.875929 -9.875928 -9.875927 -9.875926 -9.875638 -9.875637 -9.875633 -9.875632 -0.783822 -0.760817 -0.727351 -0.719517 -0.719386 -0.654736 -0.643351 -0.642608 -0.634747 -0.609682 -0.609320 -0.607128 -0.606436 -0.559799 -0.558975 -0.545947 -0.542617 -0.496627 -0.482870 -0.479621 -0.436501 -0.424656 -0.421637 -0.411890 -0.399293 -0.389062 -0.386592 -0.383042 -0.373538 -0.373471 -0.371838 -0.363781 -0.360557 -0.354509 -0.346621 -0.342617 -0.335749 -0.334344 -0.334291 -0.332996 -0.332276 -0.326879 -0.315854 -0.315286 -0.306975 -0.305857 -0.302341 -0.292280 -0.292207 -0.286584 -0.285414 -0.284578 -0.268061 -0.266799 -0.265288 -0.264988 -0.259123 -0.244833 -0.237740 -0.198076 -0.191064 -0.023989 -0.015558 0.073685 0.077034 0.080766 0.094652 0.097853 0.101939 0.112126 0.113657 0.116543 0.117456 0.121630 0.124055 0.124374 0.131953 0.132610 0.137077 0.139217 0.139724 0.144539 0.147916 0.153025 0.153458 0.155862 0.158365 0.165798 0.170867 0.172459 0.175877 0.177699 0.178895 0.179591 0.183202 0.189407 0.190689 0.198809 0.199388 0.200953 0.205315 0.212586 0.214272 0.214325 0.216431 0.217262 0.219534 0.224051 0.232770 0.234435 0.235886 0.237438 0.246863 0.262942 0.265987 0.268344 0.268996 0.282625 0.287676 0.290685 0.293426 0.294018 0.303486 0.309528 0.313953 0.315272 0.334648 0.336932 0.339488 0.349641 0.354267 0.354497 0.356597 0.361711 0.363247 0.370644 0.378832 0.378916 0.382720 0.396313 0.398490 0.402663 0.406206 0.413160 0.418966 0.419434 0.421523 0.428864 0.429021 0.430349 0.443540 0.448973 0.452716 0.460659 0.471756 0.475444 0.477966 0.493478 0.494963 0.505102 0.516369 0.521162 0.540289 0.551676 0.557696 0.575386 0.587174 0.592801 0.612247 0.628428 0.630195 0.636778 0.638666 0.649713 0.666114 0.666475 0.679511 0.682354 0.689205 0.725847 0.746115 0.750034 0.753481 0.764272 0.806365 0.821752 0.863966 0.891713 0.898993 0.928831 0.937435 0.937450 0.938956 0.954008 0.958529 0.968416 0.973675 0.991124 1.013354 1.019860 1.040307 1.045879 1.055347 1.079512 1.091706 1.093256 1.094994 1.102287 1.105257 1.114068 1.117569 1.126696 1.138003 1.141722 1.149246 1.159449 1.169742 1.172098 1.174265 1.180095 1.181639 1.190713 1.206294 1.215709 1.222128 1.228358 1.248268 1.269722 1.274484 1.281280 1.305337 1.308791 1.312042 1.331324 1.332159 1.341026 1.352233 1.408240 1.450319 1.468639 1.491938 1.492108 1.508985 1.548932 22.381064 22.551527 22.582724 22.600640 22.615228 22.636376 22.641052 22.642243 22.642831 22.654669 22.663679 22.668811 22.700674 22.702654 22.710082 22.739308 22.740136 22.749350 22.764283 22.811395 22.823737 22.875650 15.958943 15.959149 15.959276 15.960107 15.952206 15.954186 15.952818 15.953656 15.957092 15.957312 15.956183 15.956204 15.950334 15.952544 15.956006 15.956219 15.956226 15.956315 15.955905 15.956068 15.956505 15.956572 1.382453 1.322717 1.365594 1.360322 1.401686 1.515295 1.583297 1.368071 1.445003 1.313695 1.317485 1.343144 1.348837 1.434808 1.394401 1.393691 1.393228 1.248978 1.456718 1.411008 1.246400 1.093079 1.115904 0.965561 1.043195 1.112477 1.037453 1.032255 1.036954 1.052875 1.055242 1.077139 1.043593 1.072432 1.110609 1.049317 1.077041 1.052085 1.008479 1.085091 1.120210 1.185485 1.089087 1.090690 1.097300 1.099645 1.080623 1.185396 1.316999 1.321134 1.280628 1.311634 1.261055 1.233309 1.256579 1.305822 1.402185 1.480446 1.501390 1.235337 1.306841 1.373583 1.567303 1.093524 1.076629 1.045457 1.512524 1.153585 1.070477 1.070013 1.125616 1.077288 1.065883 1.086830 1.204007 1.079690 1.053830 1.151837 1.076159 1.102206 1.092621 1.041688 1.126139 1.458699 0.898299 1.398502 0.820760 1.127336 1.047042 1.039703 1.023383 0.953189 1.259588 1.451057 1.033085 0.991171 1.302892 1.293006 1.105009 1.251531 1.264734 1.133424 1.097778 1.164032 1.316585 1.010455 1.069515 1.315035 1.494468 1.332125 1.559846 1.602391 1.202687 1.563175 1.328395 1.503758 1.331246 1.435895 1.822071 1.885911 1.310565 1.936129 1.859614 1.627104 1.045104 1.237229 1.375110 2.161813 1.495297 1.599763 1.563329 1.459010 1.540621 1.207277 2.043274 1.101212 2.241611 1.622036 1.844803 2.120718 1.794747 2.247171 2.126208 1.796803 2.332774 2.360294 1.553057 2.140457 2.054672 2.730531 2.548461 1.784239 2.558711 2.187924 2.114508 2.055744 2.094994 2.731053 1.968483 1.916720 2.036364 2.023781 2.055060 1.779326 2.368261 1.929643 1.940647 2.083555 1.839825 1.753838 2.663682 2.801918 1.839703 1.920940 1.886340 2.510293 2.834797 2.068542 2.068823 1.806019 1.970279 2.210901 2.010068 1.874242 2.233508 2.229455 2.948777 2.840986 2.915441 2.816105 2.913757 2.415133 3.089341 3.059299 3.181648 3.058382 2.882028 3.167290 2.822426 2.850362 2.975734 2.637808 3.113367 2.760744 2.660614 2.701938 2.662070 2.657061 2.691739 2.691200 2.616162 2.631640 2.571101 2.647512 2.647145 2.661993 2.682704 2.641902 2.662631 2.894741 2.690303 2.683939 3.011319 2.702687 2.730200 2.749740 2.951943 3.233711 2.605587 2.824296 2.706325 2.756943 2.708625 2.719883 3.256855 2.708782 2.965235 3.430891 3.364490 3.508784 3.050976 3.011703 3.042479 3.168512 57.411795 57.409474 57.409258 57.401115 57.391845 57.408577 57.396591 57.397222 57.396223 57.400166 57.398603 57.413794 57.396514 57.397518 57.403159 57.398290 57.392080 57.398388 57.396898 57.409476 57.405817 57.391497 8.527184606256D+02 PT3967.200S Sun Jan 7 14:50:07 2018 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.17432 0.81386 0.72139 0.53267 0.86627 0.86657 0.85838 0.05594 -0.02991 -0.05472 1.17432 0.81386 0.72139 0.53267 0.86626 0.86657 0.85838 0.05594 -0.02991 -0.05471 1.17432 0.81386 0.72139 0.53267 0.86627 0.86657 0.85838 0.05594 -0.02991 -0.05471 1.17432 0.81386 0.72139 0.53267 0.86626 0.86657 0.85838 0.05595 -0.02991 -0.05472 1.17433 0.81360 0.74613 0.47922 0.91796 0.91890 0.77258 -0.09387 -0.28088 0.22443 1.17433 0.81360 0.74613 0.47923 0.91796 0.91891 0.77258 -0.09388 -0.28088 0.22442 1.17433 0.81360 0.74613 0.47922 0.91796 0.91891 0.77258 -0.09387 -0.28088 0.22443 1.17433 0.81360 0.74613 0.47923 0.91796 0.91890 0.77258 -0.09387 -0.28090 0.22443 1.17427 0.81410 0.71963 0.65858 0.88526 0.87836 0.90392 0.18078 0.11190 0.17980 1.17427 0.81410 0.71963 0.65857 0.88527 0.87836 0.90391 0.18081 0.11189 0.17978 1.17427 0.81410 0.71963 0.65857 0.88528 0.87836 0.90391 0.18081 0.11189 0.17977 1.17427 0.81410 0.71963 0.65858 0.88526 0.87836 0.90392 0.18077 0.11190 0.17980 1.17427 0.81370 0.74424 0.58696 0.93454 0.94089 0.77951 0.18478 0.24889 0.25354 1.17427 0.81370 0.74424 0.58696 0.93454 0.94089 0.77950 0.18479 0.24890 0.25355 1.17424 0.81419 0.72677 0.70726 0.92516 0.89366 0.89903 0.22402 0.20107 0.20111 1.17424 0.81420 0.72671 0.70082 0.92531 0.91630 0.87726 0.23487 0.24701 0.15298 1.17424 0.81419 0.72677 0.70726 0.92516 0.89366 0.89903 0.22402 0.20106 0.20112 1.17424 0.81420 0.72671 0.70082 0.92531 0.91631 0.87726 0.23486 0.24702 0.15298 1.17424 0.81419 0.72677 0.70726 0.92516 0.89367 0.89903 0.22402 0.20106 0.20111 1.17424 0.81420 0.72671 0.70082 0.92531 0.91630 0.87726 0.23486 0.24701 0.15299 1.17424 0.81419 0.72677 0.70726 0.92516 0.89367 0.89903 0.22402 0.20107 0.20110 1.17424 0.81420 0.72671 0.70082 0.92531 0.91630 0.87726 0.23487 0.24701 0.15299 0.51573 0.27600 0.51606 0.28046 0.51573 0.27600 0.51606 0.28046 0.51606 0.28046 0.51573 0.27600 0.51606 0.28046 0.51573 0.27599 0.52183 0.25714 0.52183 0.25713 0.51621 0.26512 0.51833 0.27122 0.51485 0.25813 0.51663 0.25746 0.51639 0.25534 0.51718 0.26477 0.51485 0.25813 0.51833 0.27122 0.51621 0.26512 0.51718 0.26477 0.51663 0.25747 0.51639 0.25534 0.51485 0.25813 0.51621 0.26512 0.51833 0.27122 0.51718 0.26477 0.51639 0.25534 0.51663 0.25747 0.51833 0.27122 0.51485 0.25813 0.51621 0.26512 0.51663 0.25746 0.51718 0.26477 0.51639 0.25534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 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0.46066 0.47176 0.47544 0.47797 0.49348 0.49496 0.50510 0.51637 0.52116 0.54029 0.55168 0.55770 0.57539 0.58717 0.59280 0.61225 0.62843 0.63019 0.63678 0.63867 0.64971 0.66611 0.66647 0.67951 0.68235 0.68920 0.72585 0.74611 0.75003 0.75348 0.76427 0.80636 0.82175 0.86397 0.89171 0.89899 0.92883 0.93743 0.93745 0.93896 0.95401 0.95853 0.96842 0.97368 0.99112 1.01335 1.01986 1.04031 1.04588 1.05535 1.07951 1.09171 1.09326 1.09499 1.10229 1.10526 1.11407 1.11757 1.12670 1.13800 1.14172 1.14925 1.15945 1.16974 1.17210 1.17427 1.18010 1.18164 1.19071 1.20629 1.21571 1.22213 1.22836 1.24827 1.26972 1.27448 1.28128 1.30534 1.30879 1.31204 1.33132 1.33216 1.34103 1.35223 1.40824 1.45032 1.46864 1.49194 1.49211 1.50898 1.54893 22.38106 22.55153 22.58272 22.60064 22.61523 22.63638 22.64105 22.64224 22.64283 22.65467 22.66368 22.66881 22.70067 22.70265 22.71008 22.73931 22.74014 22.74935 22.76428 22.81139 22.82374 22.87565 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90837 -9.90837 -9.90837 -9.90836 -9.89404 -9.89403 -9.89377 -9.89376 -9.88191 -9.88190 -9.88181 -9.88181 -9.88088 -9.88086 -9.87593 -9.87593 -9.87593 -9.87593 -9.87564 -9.87564 -9.87563 -9.87563 -0.78382 -0.76082 -0.72735 -0.71952 -0.71939 -0.65474 -0.64335 -0.64261 -0.63475 -0.60968 -0.60932 -0.60713 -0.60644 -0.55980 -0.55898 -0.54595 -0.54262 -0.49663 -0.48287 -0.47962 -0.43650 -0.42466 -0.42164 -0.41189 -0.39929 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.17437 0.81387 0.72024 0.55187 0.85857 0.85938 0.85165 0.06656 -0.02573 -0.04602 1.17437 0.81387 0.72024 0.55187 0.85857 0.85938 0.85165 0.06656 -0.02573 -0.04601 1.17437 0.81387 0.72024 0.55187 0.85857 0.85938 0.85165 0.06656 -0.02573 -0.04601 1.17437 0.81387 0.72024 0.55187 0.85857 0.85938 0.85165 0.06656 -0.02572 -0.04602 1.17438 0.81365 0.74479 0.51080 0.90899 0.90775 0.76626 -0.10035 -0.27911 0.22607 1.17438 0.81365 0.74479 0.51080 0.90899 0.90775 0.76626 -0.10035 -0.27909 0.22607 1.17438 0.81365 0.74479 0.51080 0.90899 0.90775 0.76626 -0.10035 -0.27909 0.22607 1.17438 0.81365 0.74479 0.51080 0.90899 0.90775 0.76626 -0.10034 -0.27912 0.22607 1.17429 0.81411 0.71978 0.66087 0.88180 0.87380 0.90357 0.17477 0.10781 0.18142 1.17429 0.81411 0.71978 0.66087 0.88181 0.87379 0.90356 0.17480 0.10780 0.18140 1.17429 0.81411 0.71978 0.66087 0.88181 0.87379 0.90356 0.17480 0.10780 0.18140 1.17429 0.81411 0.71978 0.66087 0.88180 0.87380 0.90357 0.17477 0.10781 0.18142 1.17430 0.81374 0.74290 0.60602 0.92632 0.93621 0.77559 0.17412 0.24732 0.26170 1.17430 0.81374 0.74290 0.60602 0.92632 0.93621 0.77559 0.17412 0.24732 0.26170 1.17428 0.81422 0.72536 0.71507 0.91794 0.88681 0.89352 0.21963 0.19724 0.20204 1.17428 0.81422 0.72526 0.70983 0.91718 0.90785 0.87138 0.23030 0.24511 0.15484 1.17428 0.81422 0.72536 0.71507 0.91794 0.88680 0.89352 0.21964 0.19723 0.20205 1.17428 0.81422 0.72526 0.70983 0.91717 0.90786 0.87139 0.23030 0.24511 0.15484 1.17428 0.81422 0.72536 0.71507 0.91794 0.88681 0.89352 0.21964 0.19724 0.20205 1.17428 0.81422 0.72526 0.70983 0.91717 0.90785 0.87139 0.23030 0.24511 0.15484 1.17428 0.81422 0.72536 0.71507 0.91794 0.88681 0.89351 0.21963 0.19725 0.20204 1.17428 0.81422 0.72526 0.70983 0.91718 0.90785 0.87139 0.23030 0.24511 0.15484 0.51504 0.27790 0.51452 0.28727 0.51504 0.27790 0.51452 0.28727 0.51452 0.28727 0.51504 0.27790 0.51452 0.28727 0.51504 0.27790 0.51992 0.26281 0.51992 0.26281 0.51106 0.27743 0.51383 0.27816 0.51080 0.26563 0.51227 0.26570 0.51272 0.26102 0.51174 0.27787 0.51080 0.26564 0.51383 0.27816 0.51106 0.27743 0.51174 0.27787 0.51227 0.26570 0.51273 0.26102 0.51080 0.26564 0.51106 0.27743 0.51383 0.27816 0.51174 0.27787 0.51273 0.26102 0.51227 0.26570 0.51383 0.27816 0.51080 0.26564 0.51106 0.27743 0.51227 0.26570 0.51174 0.27787 0.51272 0.26102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.175241 0.175246 0.175246 0.175239 0.326764 0.326743 0.326746 0.326770 -0.492214 -0.492213 -0.492213 -0.492213 -0.658199 -0.658200 -0.746101 -0.750248 -0.746101 -0.750248 -0.746099 -0.750248 -0.746099 -0.750249 0.207060 0.198208 0.207060 0.198208 0.198208 0.207059 0.198208 0.207060 0.217269 0.217269 0.211513 0.208003 0.223569 0.222036 0.226254 0.210386 0.223569 0.208002 0.211513 0.210386 0.222036 0.226253 0.223569 0.211512 0.208002 0.210387 0.226253 0.222035 0.208003 0.223569 0.211513 0.222036 0.210386 0.226253 0.00000 3.49207956e-06 -1.04416428e-06 -1.21494411e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -131.1814 -134.6295 -140.4088 0.0000 -0.0013 0.3195 4.2251 0.7771 -5.0023 0.0000 -0.0013 0.3195 -0.0097 0.0016 -0.0362 -0.0033 0.0005 -0.0112 -0.0035 0.0005 -0.0116 0.0002 -5881.7582 -3091.6037 -872.3310 0.0592 0.3362 0.0567 19.2474 0.3649 -11.7530 -1477.1849 -1159.7663 -693.1119 0.0397 0.1111 0.0168 0 -857.5555618 2.893E-9 9.679E-5 3.141291,0.5777646,-3.7190556,-0.0000218,-0.0009967,0.2375754 C01 [X(C22H34)] 0.0000035 -0.000001 0. @ -0.000257583 0.000272905 0.000059517 -0.000257587 -0.000272930 -0.000059382 0.000257528 0.000272932 0.000059373 0.000257614 -0.000273009 -0.000059590 0.000182029 -0.000158778 -0.000038793 0.000181990 0.000158809 0.000038601 -0.000181873 -0.000159065 -0.000038674 -0.000181831 0.000159055 0.000038686 0.000048840 -0.000113081 -0.000036214 0.000048733 0.000113058 0.000036126 -0.000048689 -0.000113060 -0.000036108 -0.000048822 0.000113117 0.000036143 -0.000000248 -0.000059073 0.000088936 -0.000000158 0.000058981 -0.000088875 0.000064443 -0.000112324 0.000127452 0.000037837 -0.000188446 -0.000217904 0.000064354 0.000112318 -0.000127545 0.000037883 0.000188463 0.000217871 -0.000064340 -0.000112334 0.000127568 -0.000037811 -0.000188419 -0.000217864 -0.000064475 0.000112304 -0.000127364 -0.000037790 0.000188480 0.000218029 0.000029632 -0.000027902 -0.000055077 -0.000007315 -0.000007543 0.000049270 0.000029516 0.000027954 0.000054976 -0.000007315 0.000007619 -0.000049341 0.000007352 -0.000007602 0.000049328 -0.000029604 -0.000027958 -0.000054976 0.000007264 0.000007571 -0.000049259 -0.000029576 0.000027927 0.000055091 -0.000000032 0.000015533 -0.000002271 0.000000062 -0.000015511 0.000002291 -0.000100186 0.000014623 0.000024745 0.000018495 0.000033766 0.000009475 0.000024858 -0.000048031 -0.000051255 0.000078052 0.000054253 0.000012051 0.000008222 -0.000049515 0.000063842 -0.000070652 0.000058727 0.000005785 0.000024810 0.000048054 0.000051186 0.000018406 -0.000033725 -0.000009476 -0.000100202 -0.000014633 -0.000024762 -0.000070634 -0.000058719 -0.000005853 0.000078047 -0.000054260 -0.000012163 0.000008237 0.000049598 -0.000063891 -0.000024825 -0.000048060 -0.000051170 0.000100238 0.000014635 0.000024753 -0.000018392 0.000033704 0.000009482 0.000070628 0.000058730 0.000005851 -0.000008247 -0.000049570 0.000063909 -0.000078051 0.000054251 0.000012135 -0.000018526 -0.000033767 -0.000009453 -0.000024846 0.000048048 0.000051232 0.000100162 -0.000014634 -0.000024747 -0.000078052 -0.000054272 -0.000012096 0.000070628 -0.000058751 -0.000005764 -0.000008199 0.000049553 -0.000063837 264.23539999999986 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227657 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H34)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29332.inp" -scrdir="/scratch/" chk=000227657-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 000227657 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000097 0.006526 0.001872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.289106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.9922960392 288 664 288 83 83 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 56 56 56 1.00e+00 60 F C22H34 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.23539999999986 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:56CCCCC3C3C3C3CCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;s1;s2s9;s3;s4s11;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4140709 0.2217951 0.1659195 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 18308 LenP2D= 57325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 284 284 284 284 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.994240413475 -857.177713830343 -0.183473416868 -857.552686411816 -0.374972581473 -857.552320173913 0.000366237903 -857.555882744718 -0.003562570805 -857.555986571100 -0.000103826383 -857.555996467029 -0.000009895929 -857.555560755505 0.000435711524 -857.555561732664 -0.000000977159 -857.555561718204 0.000000014460 -857.555561752810 -0.000000034605 -857.555561753149 -0.000000000340 -857.555561753224 -0.000000000075 -857.555561753169 0.000000000055 -857.555561753218 -0.000000000049 -857.555561753 15 8.527184634198e+02 -5.915878879324e+03 2.241612558111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051238. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.42D+02 9.76D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 6.96D+01 2.29D+00. 168 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.27D-01 4.89D-02. 168 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.81D-05 4.60D-04. 71 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.70D-09 3.24D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.14D-13 3.13D-08. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.26D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 748 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.223 0.000 246.205 0.014 -0.469 177.465 439.964 0.000 426.367 0.019 1.779 303.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8332.400S Sun Jan 7 15:25:23 2018 -9.90837 -9.90837 -9.90837 -9.90836 -9.89404 -9.89403 -9.89377 -9.89376 -9.88191 -9.88190 -9.88181 -9.88181 -9.88088 -9.88086 -9.87593 -9.87593 -9.87593 -9.87593 -9.87564 -9.87564 -9.87563 -9.87563 -0.78382 -0.76082 -0.72735 -0.71952 -0.71939 -0.65474 -0.64335 -0.64261 -0.63475 -0.60968 -0.60932 -0.60713 -0.60644 -0.55980 -0.55898 -0.54595 -0.54262 -0.49663 -0.48287 -0.47962 -0.43650 -0.42466 -0.42164 -0.41189 -0.39929 -0.38906 -0.38659 -0.38304 -0.37354 -0.37347 -0.37184 -0.36378 -0.36056 -0.35451 -0.34662 -0.34262 -0.33575 -0.33434 -0.33429 -0.33300 -0.33228 -0.32688 -0.31585 -0.31529 -0.30697 -0.30586 -0.30234 -0.29228 -0.29221 -0.28658 -0.28541 -0.28458 -0.26806 -0.26680 -0.26529 -0.26499 -0.25912 -0.24483 -0.23774 -0.19808 -0.19106 -0.02399 -0.01556 0.07368 0.07703 0.08077 0.09465 0.09785 0.10194 0.11213 0.11366 0.11654 0.11746 0.12163 0.12405 0.12437 0.13195 0.13261 0.13708 0.13922 0.13972 0.14454 0.14792 0.15303 0.15346 0.15586 0.15836 0.16580 0.17087 0.17246 0.17588 0.17770 0.17889 0.17959 0.18320 0.18941 0.19069 0.19881 0.19939 0.20095 0.20531 0.21259 0.21427 0.21432 0.21643 0.21726 0.21953 0.22405 0.23277 0.23443 0.23589 0.23744 0.24686 0.26294 0.26599 0.26834 0.26900 0.28263 0.28768 0.29069 0.29343 0.29402 0.30349 0.30953 0.31395 0.31527 0.33465 0.33693 0.33949 0.34964 0.35427 0.35450 0.35660 0.36171 0.36325 0.37064 0.37883 0.37892 0.38272 0.39631 0.39849 0.40266 0.40621 0.41316 0.41897 0.41943 0.42152 0.42886 0.42902 0.43035 0.44354 0.44897 0.45272 0.46066 0.47176 0.47544 0.47797 0.49348 0.49496 0.50510 0.51637 0.52116 0.54029 0.55168 0.55770 0.57539 0.58717 0.59280 0.61225 0.62843 0.63019 0.63678 0.63867 0.64971 0.66611 0.66648 0.67951 0.68235 0.68920 0.72585 0.74611 0.75003 0.75348 0.76427 0.80636 0.82175 0.86397 0.89171 0.89899 0.92883 0.93743 0.93745 0.93896 0.95401 0.95853 0.96842 0.97368 0.99112 1.01335 1.01986 1.04031 1.04588 1.05535 1.07951 1.09171 1.09326 1.09499 1.10229 1.10526 1.11407 1.11757 1.12670 1.13800 1.14172 1.14925 1.15945 1.16974 1.17210 1.17427 1.18010 1.18164 1.19071 1.20629 1.21571 1.22213 1.22836 1.24827 1.26972 1.27448 1.28128 1.30534 1.30879 1.31204 1.33132 1.33216 1.34103 1.35223 1.40824 1.45032 1.46864 1.49194 1.49211 1.50898 1.54893 22.38106 22.55153 22.58272 22.60064 22.61523 22.63638 22.64105 22.64224 22.64283 22.65467 22.66368 22.66881 22.70067 22.70265 22.71008 22.73931 22.74014 22.74935 22.76428 22.81139 22.82374 22.87565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.175241 0.175246 0.175245 0.175238 0.326763 0.326744 0.326747 0.326770 -0.492214 -0.492213 -0.492212 -0.492213 -0.658199 -0.658200 -0.746101 -0.750248 -0.746101 -0.750248 -0.746099 -0.750248 -0.746099 -0.750248 0.207060 0.198208 0.207060 0.198208 0.198208 0.207059 0.198209 0.207060 0.217268 0.217268 0.211513 0.208003 0.223569 0.222036 0.226254 0.210386 0.223569 0.208002 0.211512 0.210387 0.222036 0.226253 0.223569 0.211512 0.208003 0.210387 0.226253 0.222035 0.208003 0.223569 0.211514 0.222036 0.210386 0.226253 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 C C C C C C C C C C C C C C C C C C C C C C 0.175241 0.175246 0.175245 0.175238 0.326763 0.326744 0.326747 0.326770 -0.086945 -0.086945 -0.086946 -0.086945 -0.440930 -0.440931 -0.103015 -0.091573 -0.103017 -0.091572 -0.103016 -0.091573 -0.103013 -0.091573 0.00000 4.25512581e-06 6.35435834e-07 3.26872105e-07 2.75223492e+02 2.89735477e-04 2.46204601e+02 1.37067751e-02 -4.69255654e-01 1.77464640e+02 -25.3146 -19.8973 -11.6052 -0.0005 0.0005 0.0008 20.4995 31.8007 37.0219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4995 31.8007 34.6014 75.0397 110.0362 130.6563 159.3790 183.6864 192.6154 206.5822 207.8639 208.1399 209.0088 228.6435 232.7371 251.4808 255.1435 261.2173 261.3472 261.4487 272.3602 284.8993 307.7983 329.2259 331.8761 337.8605 347.7343 366.7805 372.8552 403.8896 403.9576 447.2884 454.4201 463.1443 466.8948 498.5152 509.5892 512.1011 543.4674 550.3539 605.7042 625.5683 643.2508 694.3826 709.4661 745.6340 772.5740 777.8978 820.3418 842.2802 882.5946 886.9110 901.3663 901.4024 918.4199 924.9864 925.6036 925.8916 926.6718 931.3834 931.5764 951.6819 965.7032 966.3431 979.2023 999.6874 1000.4430 1020.0276 1020.0666 1058.2495 1058.7190 1082.0346 1084.3079 1090.7224 1108.7285 1122.4389 1180.9178 1181.6722 1186.5267 1187.8096 1192.1683 1202.8084 1216.3509 1219.3025 1226.8986 1240.2830 1258.3368 1258.6517 1281.1405 1285.7284 1312.7580 1340.0761 1342.3210 1343.4412 1343.9068 1353.6402 1369.9360 1370.2994 1371.2301 1371.7008 1372.3775 1390.0209 1390.1256 1391.6203 1396.1860 1451.8696 1452.6444 1457.6433 1458.0783 1460.5834 1462.6184 1462.9380 1466.2762 1470.8498 1472.5860 1472.8885 1474.4697 1475.8278 1479.7514 1480.0095 1481.0331 1484.1748 1485.7868 1487.3736 1489.9132 1495.2627 1545.4200 1611.8322 2966.7841 2966.9510 2967.2870 2967.3948 2968.6414 2968.6791 2970.2291 2970.4055 2972.3886 2972.4959 2977.7765 2978.5452 3019.4640 3019.6881 3030.3887 3030.5066 3059.2678 3059.2790 3059.6537 3059.7760 3064.3439 3064.5731 3065.0381 3065.9637 3072.5622 3072.5681 3073.4281 3073.5512 3077.1133 3077.1447 3077.8399 3078.0147 3122.5587 3126.5008 3.2145 2.7866 2.7856 3.1003 2.9718 3.3072 1.9662 1.1719 1.7281 1.0961 1.5278 1.4538 2.0437 1.7948 1.8797 1.0371 1.1422 2.2934 1.1711 1.3473 2.3565 2.2949 2.6776 2.2126 2.7937 2.1904 2.3191 2.3366 2.3363 3.1069 1.9041 2.8583 2.5015 3.0432 3.7328 2.6626 2.7589 2.6337 3.1199 4.9860 2.9793 2.7289 4.2228 6.4005 7.2907 2.8033 2.7014 2.1560 2.3679 1.9658 1.9827 2.0683 1.5512 1.7232 2.9346 1.5123 1.4850 1.5061 1.5086 1.7483 1.7676 1.8277 1.4985 1.4930 1.7220 1.2683 1.2718 1.4620 1.4575 1.7677 1.8228 1.6391 1.6315 3.2075 2.4200 1.7137 3.2680 2.8684 2.5490 1.6846 2.5393 2.1974 2.8644 2.5579 3.1757 2.3200 2.1620 1.9779 1.2783 1.7315 2.5920 1.7124 1.4605 1.4421 1.4429 4.2928 3.3512 1.1848 1.1851 1.1920 1.2602 1.2093 1.2124 1.1993 1.3756 1.0655 1.0660 1.0562 1.0578 1.0488 1.0500 1.1078 1.0589 1.1686 1.0780 1.1629 1.0645 1.0680 1.0553 1.0590 1.0550 1.0582 1.0650 1.0640 1.0819 1.8583 9.9533 6.6658 1.0366 1.0367 1.0365 1.0371 1.0511 1.0504 1.0393 1.0401 1.0416 1.0418 1.0570 1.0560 1.0996 1.0995 1.1023 1.1022 1.0991 1.0991 1.0990 1.0991 1.0985 1.0985 1.0981 1.0979 1.0998 1.0999 1.0996 1.0997 1.0993 1.0992 1.0990 1.0989 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5.9068 5.9069 5.9639 5.9642 6.0608 6.0606 6.0618 6.0624 6.0774 6.0786 6.0783 6.0807 6.1176 6.1179 6.1198 6.1206 6.1325 6.1324 6.1339 6.1340 6.2469 6.2678 0.0097 0.0424 0.0000 0.9021 0.0000 0.2908 0.0000 0.0011 0.0000 0.0543 0.0000 0.0000 0.0362 0.0000 0.0000 0.1627 0.1026 0.0544 0.0000 0.0000 0.0000 0.0012 0.1272 0.0000 0.1397 0.0000 0.8406 0.3532 0.0000 0.0001 0.7353 0.5493 0.0000 0.2018 0.0000 0.0000 0.0000 7.1061 4.2206 0.0000 0.7097 0.0000 0.8411 0.0000 0.6462 0.0000 0.0000 7.4978 0.0000 11.2648 0.0000 3.8482 15.6853 0.0002 0.0000 0.0000 4.8062 0.0011 0.0000 0.0000 5.4446 0.4903 0.5498 0.0000 0.0000 0.0000 1.2466 7.0267 0.0006 0.0000 22.0151 9.3823 0.0000 34.1394 0.0000 24.2504 0.0000 11.5802 3.0936 12.4685 0.0000 0.0000 3.7918 0.0000 11.2966 0.0000 0.0000 6.0549 0.0000 45.3494 0.0000 1.2590 14.7773 0.0000 0.0000 2.2370 5.9618 0.0036 0.0000 0.0000 72.5454 0.0000 0.5134 0.0000 57.3971 0.0000 0.1752 1.4214 0.0000 0.0000 1.8937 0.2591 0.0000 19.1758 0.0000 2.2842 0.0000 26.3345 0.0000 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