Gaussian 09 GINC-KIMIK2079 CBGUSER 000278264 EM64L-G09RevD.01 25-Mar-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 362.2723999999997 0 1 AuxInfo=1/0/N:29,28,27,24,25,23,26,20,21,19,22,8,7,10,13,12,11,15,9,14,6,5,18,17,16,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3/rA:56OOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s4;s6;s9;s10;s11;s1s12;s2s13s16;s3s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s1;s2;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28425.inp" -scrdir="/scratch/" chk=000278264.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 000278264 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R59 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 16 28 17 29 18 50 5 7 11 6 10 30 9 12 8 31 32 9 33 34 13 14 35 36 15 37 38 16 39 17 40 18 19 20 21 17 22 23 41 24 42 25 43 26 44 26 45 27 46 27 47 48 49 51 52 53 54 55 56 1.3921 1.4547 1.3882 1.4546 1.3814 0.9871 1.497 1.4884 1.5014 1.5216 1.552 1.1227 1.4077 1.4005 1.5404 1.1182 1.1114 1.5024 1.1094 1.1113 1.404 1.498 1.1137 1.1091 1.5106 1.1162 1.1126 1.397 1.0897 1.3973 1.0892 1.4152 1.3968 1.4038 1.4023 1.4127 1.3989 1.4025 1.0895 1.3961 1.092 1.3984 1.0876 1.3996 1.0844 1.395 1.0873 1.3995 1.0884 1.3977 1.0883 1.089 1.0874 1.0948 1.0958 1.0931 1.0964 1.0934 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 31 7 7 7 9 9 33 6 6 8 5 5 5 14 14 35 4 4 4 15 15 37 6 6 16 9 9 17 10 10 18 11 11 20 1 1 12 2 2 13 3 3 14 14 14 23 15 15 24 15 15 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 50 7 11 11 6 10 30 10 30 30 9 12 12 8 31 32 31 32 32 9 33 34 33 34 34 8 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 39 17 40 40 18 19 19 20 21 21 12 17 17 13 16 16 14 22 22 23 41 41 24 42 42 25 43 43 26 44 44 26 45 45 27 46 46 27 47 47 23 48 48 25 49 49 51 52 53 52 53 53 54 55 56 55 56 56 113.4457 114.3751 111.5585 110.9669 111.2356 112.5685 113.2719 109.895 107.3957 108.3649 109.5982 108.2034 120.7991 119.0216 120.1765 114.5411 106.6725 108.6569 110.3583 110.0375 106.1951 113.8489 109.0725 109.5942 109.9885 108.6199 105.3721 121.8019 119.7598 118.429 112.3119 109.6101 108.9955 110.0677 110.2782 105.3365 110.3629 107.9942 112.6405 108.2427 111.0719 106.3058 120.0146 121.1799 118.8052 120.0778 121.0987 118.8235 120.7454 121.892 117.3608 120.3517 119.9447 119.6866 117.1174 122.7807 119.9604 116.3859 123.4542 119.9822 115.988 121.5091 122.4927 121.0382 119.5238 119.438 120.0633 119.3252 120.6078 119.9996 120.3125 119.6878 118.4822 121.0167 120.5007 120.3126 119.5923 120.0949 120.2006 119.8564 119.943 120.2365 119.7833 119.9802 120.3129 119.5184 120.1687 119.8129 120.0675 120.1196 102.2535 110.5317 109.3489 111.7085 111.3493 111.2879 110.9708 108.9341 102.2022 111.2086 111.7493 111.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 16 16 16 29 29 17 17 17 50 50 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 4 4 10 10 30 30 4 4 4 6 6 6 30 30 30 5 5 12 12 5 5 9 9 4 4 4 31 31 31 32 32 32 7 7 33 33 34 34 6 6 8 8 5 5 35 35 36 36 4 4 37 37 38 38 6 6 39 39 9 9 40 40 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 1 1 12 12 3 3 14 14 14 14 41 41 15 15 42 42 15 15 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 28 28 28 17 17 29 29 29 18 18 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 12 17 51 52 53 13 16 54 55 56 14 22 6 10 30 6 10 30 8 31 32 8 31 32 15 37 38 15 37 38 9 12 9 12 9 12 14 35 36 14 35 36 14 35 36 8 13 8 13 16 39 16 39 9 33 34 9 33 34 9 33 34 6 13 6 13 6 13 17 40 17 40 18 19 18 19 18 19 20 21 20 21 20 21 1 17 1 17 2 16 2 16 3 22 3 22 23 41 23 41 24 42 24 42 25 43 25 43 2 13 2 13 26 44 26 44 26 45 26 45 27 46 27 46 27 47 27 47 23 48 23 48 22 48 22 48 25 49 25 49 24 49 24 49 115.6254 -68.7077 174.9031 55.8565 -66.9908 123.7732 -61.0848 52.8363 -69.9202 172.1037 179.0263 -2.1109 -49.8844 71.4739 -171.0407 76.2619 -162.3798 -44.8944 56.9652 -65.4443 -179.5498 -68.4374 169.1531 55.0476 168.3082 50.1676 -66.9183 -66.4355 175.4238 58.338 24.1395 -156.4657 -98.0752 81.3195 144.0464 -36.5588 55.7472 -66.9326 178.2587 -179.9989 57.3213 -57.4874 -61.2344 176.0858 61.2771 -3.3291 177.7997 177.2831 -1.5881 -178.4448 1.3403 0.9538 -179.2611 -35.6556 -158.9057 86.2093 84.7311 -38.519 -153.404 -158.3973 78.3526 -36.5323 8.5967 -172.5176 131.3464 -49.7679 -113.8056 65.08 0.6332 -179.3401 -178.2759 1.7508 -107.8689 71.6367 14.5523 -165.9421 130.3479 -50.1464 -47.6712 133.8382 70.317 -108.1736 -173.336 8.1734 176.423 0.6277 -3.3672 -179.1625 176.2635 0.9425 -3.7626 -179.0836 -1.7844 179.3652 178.6883 -0.1622 -179.4492 0.4511 0.0723 179.9727 -178.4017 2.2968 0.0928 -179.2087 178.2392 -1.6796 -0.2615 179.8197 7.897 -177.1277 -176.5549 -1.5796 -178.767 1.4416 0.021 -179.7704 0.1566 179.9891 -179.7439 0.0887 0.1311 -179.9667 179.4236 -0.6742 0.2073 -179.8209 -179.8734 0.0985 0.2135 -179.8527 -179.994 -0.0601 -0.3034 179.7633 179.865 -0.0684 -0.1862 179.8076 179.9117 -0.0945 0.0167 -179.9771 -179.9551 0.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 336 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= 26106 NPrTT= 133045 LenC2= 21608 LenP2D= 65525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.06D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00410 0.00445 0.00513 0.00748 0.00793 0.00880 0.00945 0.01069 0.01309 0.01499 0.01521 0.01545 0.01666 0.01897 0.01936 0.01965 0.02010 0.02024 0.02050 0.02066 0.02079 0.02084 0.02086 0.02094 0.02096 0.02100 0.02102 0.02103 0.02106 0.02111 0.02112 0.02115 0.02120 0.02122 0.02140 0.02145 0.02744 0.03244 0.03735 0.04142 0.04671 0.04740 0.05192 0.05346 0.05483 0.05597 0.05871 0.06392 0.06537 0.08572 0.09309 0.09360 0.09420 0.09828 0.10048 0.10123 0.10573 0.10656 0.11198 0.12788 0.13364 0.14019 0.15611 0.15810 0.15975 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16030 0.16050 0.16180 0.16558 0.16909 0.19447 0.19726 0.21971 0.21997 0.22000 0.22010 0.22266 0.22834 0.22988 0.23345 0.23507 0.23659 0.24118 0.24607 0.24778 0.24988 0.25003 0.25087 0.25628 0.26506 0.27650 0.28031 0.29699 0.30086 0.31017 0.31332 0.31663 0.31816 0.31962 0.32186 0.32258 0.32346 0.32394 0.32464 0.32631 0.32682 0.32721 0.33136 0.33432 0.34131 0.34255 0.34262 0.34280 0.34443 0.34595 0.34741 0.34853 0.34894 0.34936 0.34983 0.35008 0.35069 0.35103 0.35124 0.35313 0.35661 0.37656 0.38985 0.40512 0.41034 0.41576 0.41647 0.41661 0.41795 0.43114 0.44433 0.44969 0.45100 0.45482 0.45535 0.45668 0.45805 0.45888 0.46004 0.46115 0.46431 0.47824 0.48564 0.50006 0.50614 RFO step: Lambda=-4.04074032D-08. 1 2 3 0.00135073 0.00000101 0.00000000 0.00000051 0.00000001 0.00000001 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 R59 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 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 2.67891 2.79951 2.67820 2.79985 2.66799 1.86880 2.80144 2.80552 2.80131 2.90937 2.96732 2.09568 2.69011 2.67553 2.93197 2.08595 2.08669 2.88399 2.09265 2.09733 2.67778 2.86558 2.08372 2.09117 2.88613 2.09503 2.11239 2.65954 2.07283 2.66035 2.07171 2.68346 2.67484 2.68110 2.67587 2.69378 2.67430 2.67136 2.07453 2.66775 2.07134 2.67385 2.07446 2.66900 2.07607 2.67022 2.06925 2.67614 2.07201 2.67095 2.07154 2.07018 2.07142 2.08034 2.08815 2.09169 2.08835 2.09151 2.08034 1.99554 1.99568 1.92832 1.95254 1.99758 1.99472 1.97761 1.94499 1.86640 1.91826 1.89264 1.85859 2.11126 2.08982 2.08200 1.96550 1.88028 1.89305 1.92833 1.92623 1.86710 1.95654 1.91646 1.91331 1.92384 1.90118 1.84936 2.11297 2.07483 2.09518 1.96393 1.91121 1.87017 1.92761 1.92037 1.86722 1.96099 1.86313 1.98222 1.89738 1.90267 1.85221 2.12245 2.10795 2.05262 2.12378 2.10342 2.05596 2.12076 2.11434 2.04784 2.09863 2.10839 2.07555 2.07012 2.13272 2.07966 2.06858 2.13144 2.08223 2.04389 2.11864 2.12060 2.13064 2.06712 2.08543 2.10282 2.06565 2.11467 2.10711 2.08524 2.09084 2.09157 2.09657 2.09504 2.08457 2.09917 2.09944 2.09954 2.09158 2.09205 2.09490 2.09305 2.09522 2.09107 2.08933 2.10277 2.08643 2.09903 2.09773 1.84132 1.93598 1.92111 1.93071 1.91789 1.91575 1.93708 1.92055 1.84102 1.91568 1.93048 1.91793 2.05541 -1.12633 3.09445 1.00315 -1.12052 2.06200 -1.12652 1.00252 -1.12141 3.09396 3.12810 -0.02542 -0.83514 1.33916 -2.91946 1.46916 -2.63973 -0.61517 1.08195 -1.04889 -3.06412 -1.22378 2.92856 0.91333 2.80765 0.72931 -1.30573 -1.19160 3.01325 0.97821 0.34176 -2.81606 -1.84695 1.27841 2.41098 -0.74684 1.00271 -1.14813 3.11574 -3.07324 1.05911 -0.96021 -1.02664 3.10571 1.08639 -0.07401 3.08921 3.08374 -0.03623 -3.11272 0.04911 0.01292 -3.10844 -0.77618 -2.92084 1.33740 1.32728 -0.81738 -2.84232 -2.89451 1.24401 -0.78093 0.28244 -2.88102 2.42292 -0.74054 -1.83811 1.28161 0.01437 -3.11801 -3.10583 0.04497 -1.81722 1.29992 0.32443 -2.84162 2.38191 -0.78414 -0.74980 2.42978 1.30837 -1.79523 -2.96299 0.21660 3.13531 0.03262 -0.02590 -3.12859 3.12714 0.03112 -0.02342 -3.11945 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-0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00012 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00008 -0.00003 0.00103 0.00094 -0.00096 -0.00095 -0.00102 -0.00009 -0.00011 -0.00007 -0.00013 -0.00012 -0.00007 0.00002 0.00006 0.00013 0.00004 0.00004 0.00011 0.00002 -0.00024 -0.00023 -0.00025 -0.00028 -0.00026 -0.00029 0.00127 0.00116 0.00114 0.00131 0.00120 0.00118 0.00023 0.00016 0.00015 0.00008 0.00023 0.00016 -0.00016 -0.00018 -0.00019 -0.00008 -0.00010 -0.00011 -0.00010 -0.00012 -0.00013 -0.00037 -0.00016 -0.00030 -0.00009 0.00010 0.00011 0.00003 0.00004 0.00008 0.00003 0.00000 0.00007 0.00001 -0.00002 0.00011 0.00005 0.00003 0.00022 0.00001 0.00029 0.00008 0.00028 0.00007 0.00002 0.00001 0.00022 0.00021 -0.00031 -0.00027 -0.00025 -0.00021 -0.00026 -0.00022 0.00078 0.00069 0.00087 0.00077 0.00091 0.00082 0.00003 0.00011 0.00002 0.00010 0.00009 0.00011 0.00010 0.00013 0.00013 0.00003 0.00009 0.00000 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00007 0.00011 0.00001 0.00006 -0.00008 -0.00003 -0.00007 -0.00009 -0.00015 -0.00018 -0.00009 -0.00013 0.00001 -0.00003 0.00001 -0.00007 0.00000 -0.00007 -0.00002 -0.00001 -0.00006 -0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00008 0.00009 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 0.00001 2.67882 2.79948 2.67826 2.79980 2.66800 1.86882 2.80150 2.80562 2.80133 2.90935 2.96731 2.09571 2.69014 2.67547 2.93195 2.08594 2.08670 2.88398 2.09265 2.09731 2.67774 2.86561 2.08372 2.09115 2.88613 2.09502 2.11236 2.65955 2.07283 2.66032 2.07171 2.68344 2.67483 2.68109 2.67587 2.69382 2.67429 2.67134 2.07452 2.66774 2.07134 2.67380 2.07446 2.66896 2.07606 2.67021 2.06924 2.67610 2.07200 2.67094 2.07152 2.07017 2.07141 2.08033 2.08812 2.09167 2.08834 2.09149 2.08033 1.99566 1.99561 1.92829 1.95259 1.99762 1.99465 1.97765 1.94502 1.86638 1.91826 1.89266 1.85852 2.11122 2.08985 2.08200 1.96553 1.88026 1.89302 1.92831 1.92622 1.86714 1.95659 1.91648 1.91328 1.92385 1.90110 1.84939 2.11299 2.07481 2.09518 1.96393 1.91127 1.87012 1.92759 1.92038 1.86722 1.96094 1.86318 1.98216 1.89747 1.90264 1.85223 2.12249 2.10791 2.05261 2.12379 2.10345 2.05591 2.12075 2.11437 2.04782 2.09866 2.10838 2.07554 2.07007 2.13284 2.07959 2.06857 2.13143 2.08225 2.04391 2.11862 2.12059 2.13066 2.06710 2.08542 2.10282 2.06563 2.11468 2.10712 2.08522 2.09085 2.09159 2.09657 2.09502 2.08456 2.09916 2.09946 2.09954 2.09157 2.09207 2.09490 2.09306 2.09522 2.09106 2.08930 2.10281 2.08643 2.09904 2.09772 1.84133 1.93602 1.92107 1.93069 1.91785 1.91580 1.93711 1.92057 1.84106 1.91571 1.93040 1.91790 2.05644 -1.12539 3.09349 1.00219 -1.12154 2.06191 -1.12663 1.00245 -1.12155 3.09383 3.12803 -0.02539 -0.83507 1.33929 -2.91942 1.46920 -2.63962 -0.61515 1.08171 -1.04912 -3.06438 -1.22406 2.92830 0.91304 2.80892 0.73046 -1.30459 -1.19029 3.01444 0.97939 0.34199 -2.81591 -1.84680 1.27849 2.41121 -0.74669 1.00255 -1.14831 3.11555 -3.07332 1.05901 -0.96032 -1.02674 3.10559 1.08627 -0.07438 3.08904 3.08344 -0.03632 -3.11262 0.04921 0.01295 -3.10841 -0.77610 -2.92082 1.33740 1.32735 -0.81737 -2.84234 -2.89440 1.24406 -0.78091 0.28266 -2.88101 2.42321 -0.74046 -1.83784 1.28168 0.01439 -3.11800 -3.10560 0.04519 -1.81753 1.29965 0.32418 -2.84183 2.38165 -0.78436 -0.74903 2.43047 1.30924 -1.79445 -2.96208 0.21742 3.13534 0.03273 -0.02588 -3.12849 3.12723 0.03123 -0.02332 -3.11932 -0.04790 3.10553 3.11721 -0.01254 -3.10545 0.03867 0.01271 -3.12635 -3.09756 0.05479 0.00684 -3.12399 3.09639 -0.04483 -0.00780 3.13417 0.03347 3.12776 3.13462 -0.05428 -3.12623 0.01167 0.00302 3.14091 -0.00328 3.14128 3.13576 -0.00286 -0.00158 3.13587 3.12895 -0.01679 0.00347 3.14055 -3.13850 -0.00142 0.00687 -3.14101 -3.13102 0.00428 -0.00676 3.14117 3.13187 -0.00339 -0.00284 3.14138 -3.14029 0.00393 0.00191 3.14087 -3.13516 0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.008826 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.280169e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 16 28 17 29 18 50 5 7 11 6 10 30 9 12 8 31 32 9 33 34 13 14 35 36 15 37 38 16 39 17 40 18 19 20 21 17 22 23 41 24 42 25 43 26 44 26 45 27 46 27 47 48 49 51 52 53 54 55 56 1.4176 1.4814 1.4172 1.4816 1.4118 0.9889 1.4825 1.4846 1.4824 1.5396 1.5702 1.109 1.4235 1.4158 1.5515 1.1038 1.1042 1.5261 1.1074 1.1099 1.417 1.5164 1.1027 1.1066 1.5273 1.1086 1.1178 1.4074 1.0969 1.4078 1.0963 1.42 1.4155 1.4188 1.416 1.4255 1.4152 1.4136 1.0978 1.4117 1.0961 1.4149 1.0978 1.4124 1.0986 1.413 1.095 1.4162 1.0965 1.4134 1.0962 1.0955 1.0961 1.1009 1.105 1.1069 1.1051 1.1068 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 16 17 18 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 31 7 7 7 9 9 33 6 6 8 5 5 5 14 14 35 4 4 4 15 15 37 6 6 16 9 9 17 10 10 18 11 11 20 1 1 12 2 2 13 3 3 14 14 14 23 15 15 24 15 15 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 50 7 11 11 6 10 30 10 30 30 9 12 12 8 31 32 31 32 32 9 33 34 33 34 34 8 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 39 17 40 40 18 19 19 20 21 21 12 17 17 13 16 16 14 22 22 23 41 41 24 42 42 25 43 43 26 44 44 26 45 45 27 46 46 27 47 47 23 48 48 25 49 49 51 52 53 52 53 53 54 55 56 55 56 56 114.3362 114.3441 110.4846 111.8726 114.4528 114.2891 113.3086 111.4399 106.9371 109.9081 108.4405 106.4894 120.9661 119.7378 119.2897 112.6151 107.7321 108.4638 110.4849 110.3646 106.9768 112.1014 109.805 109.6245 110.2282 108.9296 105.9607 121.0644 118.8793 120.0447 112.5251 109.5045 107.1528 110.4439 110.0293 106.9838 112.3563 106.7497 113.573 108.7121 109.0149 106.1241 121.6072 120.7765 117.6066 121.6834 120.517 117.7976 121.5106 121.143 117.3323 120.2426 120.802 118.9204 118.6091 122.1958 119.1558 118.5208 122.1223 119.303 117.1064 121.3888 121.5012 122.0767 118.437 119.4862 120.4825 118.3532 121.1615 120.7284 119.4756 119.796 119.8382 120.1247 120.0368 119.437 120.2735 120.2892 120.2951 119.8389 119.8656 120.0289 119.9231 120.0475 119.8094 119.71 120.4796 119.5434 120.2654 120.1911 105.4997 110.9236 110.0714 110.6216 109.8872 109.7644 110.9865 110.0396 105.4828 109.7605 110.6081 109.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 16 16 16 29 29 17 17 17 50 50 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 4 4 10 10 30 30 4 4 4 6 6 6 30 30 30 5 5 12 12 5 5 9 9 4 4 4 31 31 31 32 32 32 7 7 33 33 34 34 6 6 8 8 5 5 35 35 36 36 4 4 37 37 38 38 6 6 39 39 9 9 40 40 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 1 1 12 12 3 3 14 14 14 14 41 41 15 15 42 42 15 15 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 1 1 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 28 28 28 17 17 29 29 29 18 18 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 12 17 51 52 53 13 16 54 55 56 14 22 6 10 30 6 10 30 8 31 32 8 31 32 15 37 38 15 37 38 9 12 9 12 9 12 14 35 36 14 35 36 14 35 36 8 13 8 13 16 39 16 39 9 33 34 9 33 34 9 33 34 6 13 6 13 6 13 17 40 17 40 18 19 18 19 18 19 20 21 20 21 20 21 1 17 1 17 2 16 2 16 3 22 3 22 23 41 23 41 24 42 24 42 25 43 25 43 2 13 2 13 26 44 26 44 26 45 26 45 27 46 27 46 27 47 27 47 23 48 23 48 22 48 22 48 25 49 25 49 24 49 24 117.7663 -64.5341 177.2988 57.4762 -64.201 118.1436 -64.5449 57.4404 -64.2523 177.2707 179.2268 -1.4562 -47.8499 76.7282 -167.2729 84.1765 -151.2454 -35.2464 61.9911 -60.0971 -175.5614 -70.1175 167.7943 52.33 160.8665 41.7862 -74.8129 -68.2735 172.6462 56.0471 19.5814 -161.3484 -105.8226 73.2476 138.1389 -42.7909 57.4509 -65.7829 178.5187 -176.0838 60.6824 -55.016 -58.822 177.9442 62.2457 -4.2404 176.9984 176.6853 -2.0759 -178.3455 2.8136 0.7403 -178.1005 -44.4718 -167.3519 76.6274 76.0477 -46.8323 -162.853 -165.8435 71.2765 -44.7442 16.1828 -165.0703 138.8233 -42.4298 -105.3162 73.4307 0.8234 -178.649 -177.9508 2.5769 -104.1192 74.4799 18.5882 -162.8127 136.4732 -44.9278 -42.9605 139.2163 74.9642 -102.859 -169.7668 12.41 179.6399 1.869 -1.4839 -179.2549 179.1718 1.7828 -1.342 -178.731 -2.7519 177.9319 178.5978 -0.7184 -177.9268 2.2177 0.7288 -179.1268 -177.4757 3.1381 0.3882 -178.9981 177.4092 -2.5718 -0.4423 179.5767 1.9215 179.2127 179.609 -3.0999 -179.1148 0.6756 0.1722 179.9626 -0.1884 179.9859 179.6657 -0.1601 -0.0894 179.6727 179.2794 -0.9586 0.1968 179.9394 -179.8223 -0.0797 0.3945 -179.9653 -179.396 0.2441 -0.3872 179.9754 179.4385 -0.1989 -0.1614 179.9871 -179.9234 0.2251 0.1083 179.9599 -179.634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2723999999997 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-0.00023 0.00011 0.00011 0.00040 -0.00031 -0.00040 0.00299 0.00004 0.00002 0.00023 0.00025 0.00012 -0.00002 0.00010 0.00003 0.00030 0.00003 0.00013 0.00057 0.00002 0.00003 0.00000 0.00024 0.00005 0.00005 -0.00012 -0.00002 0.00011 -0.00262 0.00391 -0.00172 -0.00129 -0.00060 -0.00092 0.00009 -0.00020 -0.00004 0.00039 0.00096 0.00008 -0.00208 0.00562 -0.01490 0.01365 -0.00273 0.00430 -0.00579 -0.00474 -0.01451 -0.00501 -0.01414 0.00460 -0.00258 -0.00862 -0.00902 0.01571 0.00132 -0.00099 0.02393 -0.01099 -0.00154 0.05840 0.02623 0.00405 0.04082 -0.00048 -0.01490 0.00879 -0.08543 0.03565 0.04364 -0.04582 0.00019 0.00084 0.00921 -0.00206 0.00044 -0.04318 0.03471 -0.02441 0.01064 -0.05844 0.07966 0.01577 0.00387 -0.07842 0.02565 0.01106 -0.03348 -0.03112 -0.02204 -0.04359 0.03565 0.04918 0.00007 0.00002 -0.00505 0.00247 -0.00480 0.00751 -0.00593 -0.00711 -0.03353 0.00360 0.01034 0.00427 -0.04748 -0.03661 0.00325 -0.26544 -0.19274 -0.00906 -0.10248 0.13183 0.06600 -0.04311 -0.01732 -0.11221 -0.10612 0.15037 0.00874 -0.01933 0.34332 -0.51345 0.49255 -0.02834 -0.39449 -0.07381 0.13190 -0.22961 -0.30113 0.13836 0.55305 -0.82901 -0.63487 0.77289 0.01593 0.71220 -0.68331 -0.67421 0.05576 -0.67299 -0.10726 -0.23518 -0.06016 -0.30287 0.11616 -0.10899 0.03701 0.10490 0.35095 0.00746 -0.00067 -0.32701 -0.01343 0.06003 -0.19420 0.30405 -0.35702 0.03899 -0.26076 0.09300 -0.11171 0.02885 0.06535 0.17075 -0.10766 -0.00866 0.01649 -0.06044 -0.06230 0.48871 0.19273 -0.51789 0.05890 0.05440 0.14256 -0.21388 -0.06228 -0.05370 0.03279 -0.04698 0.05736 -0.01677 -0.04358 -0.00404 -0.16185 -0.12181 0.30105 0.06541 -0.09648 -0.04706 0.24275 -0.09713 0.13511 0.10451 0.02442 -0.35721 0.00037 -0.23514 0.15292 -0.10960 -0.10186 0.01268 0.08300 -0.31576 0.37652 0.04628 0.28998 -0.02201 -0.36193 -0.23020 0.17953 -0.21550 -0.49098 0.33730 0.32916 -0.40533 0.14060 0.17188 -0.28869 -0.17413 0.33486 0.03973 -0.27379 -0.12357 -0.08168 -0.16545 -0.12003 -0.09489 -0.07110 -0.16028 0.05152 0.00716 -0.16629 -0.01822 -0.10604 -0.12585 0.05170 -0.00804 0.06495 0.06401 0.02562 0.00711 0.05089 0.02360 0.02457 0.06612 -0.09726 0.07392 -0.60715 0.07893 0.14602 0.11029 -0.82437 -0.87387 -0.75287 0.01875 -0.18542 -0.63325 -0.28926 -0.00009 -0.04844 0.31092 -0.36391 0.27034 0.06578 0.30115 -0.18877 0.01184 -0.04577 0.24743 -0.15441 0.15836 0.04130 0.09124 -0.62907 0.81937 -0.08941 0.19491 -0.37421 -0.50792 -0.26775 0.85452 -1.02283 -0.17728 1.01026 0.25758 -0.21431 -0.25601 -0.30701 -0.04112 -0.24185 0.47025 0.67472 -0.06327 -0.10133 0.01139 -0.03626 0.09738 0.02301 -0.03107 -0.00284 -0.12244 0.03456 0.01739 -0.01193 -0.00825 0.12157 -0.01653 -0.13822 0.03308 0.35789 -0.02937 0.00973 0.01449 0.10418 -0.04142 0.05178 -0.05436 0.03032 0.00388 -0.00106 0.00670 -0.00177 -0.00041 0.00493 -0.00275 0.00245 0.00119 0.00449 -0.00723 0.00279 -0.02748 -0.00620 -0.00648 0.00160 0.01078 -0.00664 -0.00043 -0.02478 0.04243 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.1990 -0.0527 0.8277 0.8529 -149.5204 -172.3835 -158.3146 4.2280 -10.3810 0.6284 10.5524 -12.3107 1.7582 4.2280 -10.3810 0.6284 33.4581 50.8563 20.8404 -41.8668 -37.5216 26.0570 6.9919 -31.6817 -4.2203 -1.2062 -10195.3887 -5110.3788 -1302.1723 33.0351 -203.4010 -119.0159 93.6347 -134.6281 58.5961 -2773.5728 -1996.5375 -1087.3839 -43.4177 -4.2821 133.2932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2723999999997 AuxInfo=1/0/N:29,28,27,24,25,23,26,20,21,19,22,8,7,10,13,12,11,15,9,14,6,5,18,17,16,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3/rA:56OOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s4;s6;s9;s10;s11;s1s12;s2s13s16;s3s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s1;s2;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2301672 0.0963918 0.0776625 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= 317 318 319 320 320 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 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 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= 26106 NPrTT= 133045 LenC2= 21449 LenP2D= 64894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.19D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 316 317 318 319 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1247.14567898956 -1247.29215416106 -0.146475171503 -1247.53342842816 -0.241274267098 -1247.54648777874 -0.013059350587 -1247.57519424563 -0.028706466891 -1247.57645041367 -0.001256168032 -1247.57651289924 -0.000062485571 -1247.57653993885 -0.000027039609 -1247.57671346348 -0.000173524638 -1247.57673609739 -0.000022633906 -1247.57673150556 0.000004591830 -1247.57673704928 -0.000005543724 -1247.57673720623 -0.000000156944 -1247.57673720746 -0.000000001233 -1247.57673720746 0.000000000002 -1247.57673720752 -0.000000000057 -1247.57673721 16 1.242427100202e+03 -8.334775688010e+03 3.130973898588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 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. -7.82755393e-02 -2.07289757e-02 3.25626699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 7 6 6 6 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 0.004682872 -0.009622403 0.001059629 0.005305731 0.009063724 -0.003975585 0.004586219 0.007848101 0.021683889 0.007169977 0.004198498 -0.010325715 -0.006539896 0.000612468 -0.000642341 -0.007982447 -0.000269719 -0.007705509 -0.009886077 -0.009087024 0.009577098 -0.006556899 0.010220232 0.005677008 -0.000025803 0.002410991 0.005246832 0.007470265 -0.004400269 0.009054758 -0.000434537 -0.010764771 -0.000384604 0.000707721 0.001388503 0.003687880 -0.002610984 -0.003171376 -0.004065469 -0.001771133 -0.001322679 0.005662834 0.011566606 -0.000826117 -0.002857539 -0.007716879 -0.007029191 0.002620784 -0.007312302 0.007307715 0.001481355 0.003345569 -0.002249817 -0.007604396 0.000231346 -0.001595320 -0.004606203 -0.001102344 -0.009460794 -0.000581410 0.002217269 0.001628040 -0.000325209 0.000152962 -0.000296075 -0.002580897 0.000503077 -0.003208619 -0.011754822 -0.008111318 -0.004533227 0.001273275 0.000084459 0.011183802 -0.000011668 -0.011731843 -0.003491316 0.000469527 -0.008182830 0.005940969 0.001404721 0.008171437 -0.007345481 -0.001521969 0.009050973 0.005838111 -0.000923949 0.000289283 0.001565127 0.008491175 0.001258568 0.007869379 -0.005209077 0.002625172 -0.003214407 -0.002141708 -0.000552693 0.000271978 -0.000751609 0.000312438 -0.000297623 0.000113832 -0.000631200 -0.000169643 -0.007057675 -0.000510181 0.002300747 -0.002298808 0.001908863 -0.001365207 0.005086697 -0.000003680 0.002569259 -0.000234897 0.000260859 -0.002692750 -0.003076216 0.001506228 0.002825766 0.002367420 0.004053691 -0.000304111 -0.003370401 0.001518280 -0.002521630 0.000268627 0.006116524 0.001791192 -0.000893719 -0.005652337 0.000246705 0.007156487 -0.001953442 -0.002402149 -0.004725055 -0.004856469 -0.002329460 0.000548301 -0.000007140 0.005554528 0.000268457 -0.004230432 -0.001839175 -0.000830081 -0.004865950 0.003459065 0.000924498 -0.000485097 -0.000085842 0.000722309 0.006066986 0.003995266 -0.006647170 0.003502011 0.006127970 -0.000212137 -0.002405000 0.004818678 -0.007505942 0.002388591 -0.005206881 -0.000792479 0.001192509 -0.005300523 0.007446064 0.007872427 -0.004633217 0.003320805 0.021683889 0.005167608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.59097441647 -1247.59098840097 -0.000013984498 -1247.59098834151 0.000000059465 -1247.59098846630 -0.000000124798 -1247.59098847662 -0.000000010316 -1247.59098847864 -0.000000002018 -1247.59098847867 -0.000000000031 -1247.59098847881 -0.000000000142 -1247.59098848 8 1.241247245156e+03 -8.273401527413e+03 3.100965673234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85941 0.94073 0.91673 1.12957 1.13470 1.15980 0.29991 0.38966 0.33897 1.13234 0.85941 0.94070 0.91689 0.99685 1.13681 1.29050 0.21180 0.37195 0.44402 1.13229 0.85945 0.94519 0.90798 1.15663 1.28576 1.01341 0.38330 0.50894 0.26084 1.15936 0.83089 0.82336 0.77229 1.14385 0.97746 0.89948 0.35511 0.13989 0.02293 1.17436 0.81388 0.72380 0.68770 0.83702 0.83516 0.91712 0.03938 0.01677 0.16020 1.17436 0.81377 0.74838 0.44798 0.90298 0.85032 0.83753 -0.11216 -0.05829 0.02048 1.17429 0.81414 0.72574 0.67299 0.89362 0.93082 0.81670 0.13074 0.20842 0.09906 1.17423 0.81415 0.71912 0.66489 0.87238 0.89989 0.91053 0.10511 0.18341 0.22827 1.17438 0.81384 0.74971 0.43832 0.90906 0.84434 0.83074 -0.13312 -0.02896 0.04137 1.17425 0.81401 0.71855 0.73436 0.87620 0.86436 0.93792 0.12626 0.14505 0.25784 1.17430 0.81411 0.72863 0.68145 0.89766 0.88025 0.86754 0.13261 0.17451 0.15077 1.17433 0.81394 0.74497 0.57968 0.90921 0.86601 0.85963 0.14228 0.24884 0.24324 1.17434 0.81394 0.74539 0.58847 0.91646 0.86471 0.85023 0.10490 0.24273 0.24447 1.17436 0.81389 0.75429 0.39268 0.88985 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0.00200 1.17442 0.81417 0.75471 0.53395 0.92136 0.91285 0.76760 0.11874 0.01376 0.23668 1.17438 0.81431 0.74642 0.69546 0.87976 0.89056 0.85549 0.16822 0.16473 0.14159 1.17438 0.81431 0.74644 0.69556 0.86556 0.83730 0.92290 0.16068 0.13617 0.17731 0.51750 0.26247 0.51487 0.22703 0.51528 0.25211 0.51132 0.26506 0.51206 0.26029 0.51179 0.22518 0.51268 0.26127 0.51303 0.26667 0.51459 0.28290 0.51249 0.23187 0.51194 0.23190 0.51664 0.25501 0.51123 0.21752 0.51645 0.25286 0.51354 0.27228 0.51608 0.25988 0.51665 0.26165 0.51649 0.26109 0.51597 0.25840 0.51629 0.25917 0.48472 0.16138 0.51427 0.25819 0.50957 0.23679 0.51282 0.26676 0.50953 0.23695 0.51278 0.26573 0.51429 0.25837 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 O O O N C C C 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 -0.301826 -0.301274 -0.453790 -0.124629 -0.205401 0.374669 -0.466532 -0.571989 0.360330 -0.648807 -0.501836 -0.582139 -0.545638 0.450213 0.453190 0.191080 0.187906 0.134319 -0.380551 -0.361746 -0.459333 -0.405516 -0.264741 -0.234648 -0.222603 -0.215220 -0.248243 -0.530929 -0.530624 0.220025 0.258099 0.232611 0.223617 0.227650 0.263035 0.226047 0.220297 0.202510 0.255633 0.256159 0.228353 0.271243 0.230685 0.214182 0.224040 0.221702 0.222418 0.225622 0.224537 0.353893 0.227543 0.253641 0.220418 0.253514 0.221496 0.227338 0.00000 -1.99508628e-01 -2.25566945e-02 2.46664726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5071 -0.0573 0.6270 0.8084 -149.4408 -172.0403 -159.3341 3.2583 -8.9911 0.6435 10.8309 -11.7686 0.9377 3.2583 -8.9911 0.6435 24.9076 51.0222 14.1579 -43.6473 -50.4600 35.6389 14.6787 -27.7541 -11.7747 -0.6638 -10956.3828 -4834.1149 -1304.6316 75.9677 -236.3440 0.1600 -23.0021 -144.6329 -10.7778 -2872.9452 -2106.8899 -1026.9923 -67.7347 26.9366 166.4290 0 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0.000003663 0.000006206 0.000001297 -0.000001083 0.000003200 -0.000005131 -0.000004207 0.000003702 -0.000001248 0.000003190 0.000002670 -0.000005257 -0.000002721 0.000011418 0.000024939 0.000007862 -0.000024215 -0.000008633 0.000004116 -0.000002580 -0.000008657 -0.000013699 -0.000001690 0.000004229 -0.000000308 -0.000005988 0.000003309 -0.000000714 -0.000001120 -0.000004563 -0.000004985 0.000000920 -0.000006446 -0.000001278 0.000003800 -0.000011809 0.000003957 -0.000005762 0.000003215 0.000004355 0.000001369 0.000006788 0.000001168 -0.000003423 -0.000015435 0.000005365 -0.000001782 0.000004447 0.000008959 0.000001009 -0.000006239 -0.000006858 -0.000003308 0.000000403 0.000008498 0.000003272 0.000003793 0.000004482 -0.000004546 -0.000003001 -0.000001038 0.000007921 -0.000003573 -0.000011495 -0.000001863 0.000004947 0.000004477 0.000005914 0.000002089 -0.000004164 -0.000001212 -0.000007088 0.000001596 0.000005717 0.000001016 -0.000000416 0.000005713 -0.000001649 -0.000001367 -0.000009448 -0.000001853 0.000003965 0.000001562 0.000006512 0.000000197 -0.000002448 -0.000011093 -0.000009175 0.000011904 -0.000012586 0.000009840 0.000011088 0.000010606 0.000007232 0.000009528 0.000008338 -0.000010817 0.000004560 -0.000009136 0.000003479 362.2723999999997 AuxInfo=1/0/N:29,28,27,24,25,23,26,20,21,19,22,8,7,10,13,12,11,15,9,14,6,5,18,17,16,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3/rA:56OOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s4;s6;s9;s10;s11;s1s12;s2s13s16;s3s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s1;s2;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278264 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C25H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2723999999997 0 1 AuxInfo=1/0/N:29,28,27,24,25,23,26,20,21,19,22,8,7,10,13,12,11,15,9,14,6,5,18,17,16,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3/rA:56OOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s4;s6;s9;s10;s11;s1s12;s2s13s16;s3s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s1;s2;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29269.inp" -scrdir="/scratch/" chk=000278264-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278264 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000027 0.043913 0.009067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.551272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2683.5976300982 344 804 344 104 104 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 C25H27NO3 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 0 362.2723999999997 AuxInfo=1/0/N:29,28,27,24,25,23,26,20,21,19,22,8,7,10,13,12,11,15,9,14,6,5,18,17,16,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3/rA:56OOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s4;s6;s9;s10;s11;s1s12;s2s13s16;s3s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s1;s2;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2301672 0.0963918 0.0776625 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= 26106 NPrTT= 133045 LenC2= 21449 LenP2D= 64894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.19D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 317 318 319 319 319 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1247.18611486026 -1247.31946503045 -0.133350170188 -1247.54697573645 -0.227510706002 -1247.56178195569 -0.014806219232 -1247.58927287603 -0.027490920342 -1247.59078637299 -0.001513496967 -1247.59085915678 -0.000072783785 -1247.59088716099 -0.000028004211 -1247.59096413298 -0.000076971991 -1247.59098568588 -0.000021552898 -1247.59098013953 0.000005546347 -1247.59098680482 -0.000006665286 -1247.59098699630 -0.000000191477 -1247.59098699766 -0.000000001365 -1247.59098699788 -0.000000000221 -1247.59098699789 -0.000000000003 -1247.59098700 16 1.241247229096e+03 -8.273401524477e+03 3.100965678284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378370 IEndB= 378370 NGot= 402653184 MDV= 402410135 LenX= 402410135 LenY= 402291358 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= 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= 402652276 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 6.32D+02 1.12D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.62D+02 1.60D+00. 168 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 5.42D-01 5.63D-02. 168 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.10D-04 8.98D-04. 109 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 3.85D-08 1.19D-05. 8 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.51D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 3.97D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 792 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.132 7.086 251.611 -12.716 27.868 217.737 631.435 27.188 455.591 -40.194 81.657 430.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15786.600S 2018-03-25T17:38:35.000+02:00 -18.79078 -18.77614 -18.77599 -13.98084 -9.96302 -9.95316 -9.95287 -9.93628 -9.93600 -9.93017 -9.91736 -9.90909 -9.90861 -9.90677 -9.90593 -9.90546 -9.90502 -9.90442 -9.90123 -9.89965 -9.89932 -9.89871 -9.89829 -9.89800 -9.89775 -9.89737 -9.89237 -9.89128 -9.89083 -0.96712 -0.95761 -0.93793 -0.84167 -0.77451 -0.77275 -0.76494 -0.71538 -0.70370 -0.68649 -0.67743 -0.66772 -0.66445 -0.66256 -0.63625 -0.62348 -0.61028 -0.59626 -0.56718 -0.56103 -0.54632 -0.54284 -0.53601 -0.51993 -0.51397 -0.48670 -0.47805 -0.46323 -0.45060 -0.44902 -0.43752 -0.43437 -0.42202 -0.41900 -0.40625 -0.40514 -0.40117 -0.39647 -0.39509 -0.38668 -0.38256 -0.37911 -0.37835 -0.37440 -0.36872 -0.36666 -0.36374 -0.35314 -0.34970 -0.34846 -0.33965 -0.33499 -0.32955 -0.32632 -0.32225 -0.31703 -0.30869 -0.30444 -0.29636 -0.29276 -0.29087 -0.28959 -0.28522 -0.28071 -0.28007 -0.27301 -0.24221 -0.22147 -0.21850 -0.21784 -0.21154 -0.20201 -0.19438 -0.18808 -0.15516 -0.04063 -0.03302 -0.03044 -0.02935 -0.02484 -0.02074 0.03174 0.03676 0.06035 0.07914 0.08555 0.08813 0.09271 0.09557 0.10069 0.10372 0.10842 0.11678 0.12055 0.12253 0.13034 0.13244 0.13348 0.13580 0.14018 0.14313 0.14582 0.14802 0.14928 0.15389 0.16065 0.16315 0.16755 0.16876 0.17185 0.17267 0.17488 0.17643 0.17982 0.18248 0.18598 0.19007 0.19715 0.20331 0.20611 0.20982 0.21901 0.22130 0.22867 0.23203 0.23343 0.24088 0.24382 0.24620 0.24978 0.25817 0.26030 0.26514 0.26809 0.27004 0.27706 0.28124 0.28827 0.28953 0.29400 0.29787 0.30529 0.30805 0.30989 0.31865 0.32355 0.32933 0.33663 0.33821 0.34280 0.34583 0.35181 0.35532 0.36148 0.36312 0.36831 0.36996 0.37480 0.37718 0.38114 0.38246 0.38591 0.38863 0.39116 0.39398 0.39754 0.40660 0.40877 0.41345 0.41552 0.41986 0.42399 0.42903 0.43385 0.43785 0.44132 0.44929 0.45205 0.45726 0.45962 0.46427 0.46921 0.47390 0.47797 0.48370 0.49362 0.50588 0.50744 0.51131 0.52100 0.53443 0.53926 0.54244 0.55474 0.56294 0.57540 0.58095 0.58341 0.59598 0.60388 0.60754 0.61237 0.62288 0.62515 0.63116 0.64245 0.64385 0.66186 0.66767 0.68122 0.68632 0.70445 0.72485 0.72701 0.73446 0.74193 0.74323 0.75748 0.76826 0.77240 0.78924 0.81322 0.82674 0.83919 0.84530 0.85630 0.87339 0.87745 0.89391 0.91020 0.91466 0.91572 0.93094 0.93645 0.93976 0.94622 0.95042 0.96111 0.97053 0.97399 0.97735 0.99474 1.00266 1.01682 1.02408 1.02951 1.04283 1.06505 1.07447 1.07644 1.08369 1.09416 1.09925 1.10318 1.11486 1.12082 1.12863 1.13887 1.14636 1.15014 1.16943 1.17807 1.17959 1.18633 1.19737 1.20316 1.20952 1.22530 1.23680 1.26374 1.27132 1.29398 1.30085 1.35873 1.37452 1.39426 1.42397 1.44347 1.46382 1.48926 1.51360 1.53568 1.60343 1.73199 1.76949 1.77504 22.29162 22.34452 22.36627 22.51818 22.53490 22.54145 22.54277 22.55291 22.56623 22.58754 22.59931 22.61225 22.63627 22.66601 22.66817 22.67306 22.68921 22.70022 22.70867 22.71695 22.73371 22.75681 22.78696 22.79295 22.81817 31.57907 41.53612 41.55755 41.57112 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 O O O N C C C 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 -0.301833 -0.301264 -0.453782 -0.124623 -0.205470 0.374622 -0.466379 -0.572041 0.360282 -0.648750 -0.501874 -0.582101 -0.545656 0.450128 0.453284 0.191168 0.187841 0.134379 -0.380556 -0.361804 -0.459333 -0.405490 -0.264763 -0.234666 -0.222608 -0.215236 -0.248235 -0.530905 -0.530615 0.220025 0.258085 0.232578 0.223625 0.227655 0.263041 0.226053 0.220298 0.202518 0.255647 0.256157 0.228347 0.271248 0.230684 0.214169 0.224042 0.221702 0.222420 0.225625 0.224531 0.353895 0.227536 0.253635 0.220409 0.253519 0.221495 0.227339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.301833 -0.301264 -0.099887 -0.124623 0.014555 0.374622 0.024284 -0.120761 0.360282 -0.159657 -0.079058 -0.326454 -0.289499 0.450128 0.453284 0.191168 0.187841 0.134379 -0.152208 -0.090556 -0.228649 -0.191321 -0.040721 -0.012964 -0.000188 0.010389 -0.023704 0.170675 0.171738 0.00000 -1.99744039e-01 -2.52757549e-02 2.46073470e-01 3.85132097e+02 7.08585155e+00 2.51611268e+02 -1.27161310e+01 2.78680664e+01 2.17736768e+02 -7.8710 -5.1642 -0.0007 -0.0007 -0.0003 6.3746 14.9983 23.8370 29.9587 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 14.4840 23.7659 29.9572 33.1231 36.2062 46.0670 69.6464 74.9586 87.7035 103.7887 117.4685 135.3673 155.7946 156.9542 172.7087 176.2129 182.0383 199.8510 236.3630 247.9061 265.9494 276.4234 278.1746 314.4116 320.7639 335.5572 349.9529 377.9490 400.2868 404.4311 406.3980 423.1414 447.6783 457.1465 469.6434 495.2126 503.7466 519.2996 522.5531 560.9695 577.0953 597.6174 603.2088 616.5230 646.9366 658.6379 704.6853 707.9219 717.7713 721.5832 737.0985 744.2687 747.1944 749.9583 778.1269 806.5308 809.7275 836.3919 851.6962 859.4908 865.9298 886.3405 896.4802 906.2421 918.1236 928.0845 949.7947 956.0235 967.0465 968.4175 981.6297 986.0285 990.0168 998.8396 1002.0387 1026.5693 1031.4699 1038.6026 1067.6513 1076.2430 1079.2475 1111.1602 1113.4125 1115.4815 1121.4387 1147.3114 1149.9485 1151.4830 1162.7859 1168.7099 1169.5728 1175.7670 1179.9666 1182.1749 1195.7965 1207.4088 1214.3748 1224.8430 1236.0022 1239.5082 1265.4917 1267.4856 1274.5693 1299.6047 1305.5224 1320.5174 1326.7321 1341.5652 1347.4567 1363.0375 1375.6626 1384.6489 1391.5402 1394.9388 1422.9105 1437.5622 1439.1711 1443.2811 1451.1436 1457.5757 1459.2501 1463.0497 1471.5537 1478.3744 1482.5905 1484.6267 1485.3816 1488.6041 1495.0051 1565.9035 1593.9505 1602.8956 1612.8813 1613.4139 1616.3823 2867.9932 2960.3329 2968.0273 2970.2807 2978.3175 2990.4112 3005.3519 3009.4574 3022.5181 3064.2332 3066.3624 3073.2164 3080.3785 3105.3769 3110.5366 3112.4915 3118.0623 3118.6598 3120.3837 3126.4235 3133.6432 3135.9830 3139.5078 3145.0026 3159.2123 3163.2799 3584.1761 5.5081 4.6338 4.3090 4.0702 4.7518 4.5337 3.7612 3.7193 4.6451 2.8900 3.9301 3.8160 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