Gaussian 09 GINC-KIMIK2125 CBGUSER 000053389 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2447999999998 0 1 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8658.inp" -scrdir="/scratch/" chk=000053389.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053389 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 7 8 4 5 33 10 13 14 6 11 25 7 12 26 27 28 29 30 9 31 32 10 34 35 36 37 38 39 40 41 42 43 15 17 16 18 16 19 20 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.469 1.469 1.4618 1.4685 1.4686 1.0205 1.4591 1.3695 1.3696 1.5377 1.5279 1.0983 1.5378 1.5279 1.0981 1.0937 1.0988 1.099 1.0973 1.5271 1.0956 1.0926 1.5284 1.0935 1.0972 1.0956 1.0952 1.0959 1.0953 1.0957 1.0954 1.0959 1.0957 1.3953 1.3996 1.3951 1.3996 1.4311 1.4107 1.4108 1.3974 1.0847 1.3975 1.0836 1.3994 1.0865 1.3995 1.0864 1.3927 1.0869 1.3929 1.0869 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 5 10 10 13 2 2 2 6 6 11 2 2 2 7 7 12 1 1 1 4 4 27 1 1 1 5 5 29 1 1 1 9 9 31 8 8 8 10 10 34 3 3 3 9 9 36 4 4 4 38 38 39 5 5 5 41 41 42 3 3 15 3 3 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 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 7 8 8 5 33 33 13 14 14 6 11 25 11 25 25 7 12 26 12 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 10 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 17 17 16 18 18 16 19 19 15 20 20 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 110.486 110.7845 110.7817 110.6739 109.2307 109.2329 124.2351 124.288 111.4769 111.0621 109.0029 108.8102 110.6372 109.4995 107.7495 111.0632 108.9996 108.8558 110.637 109.4452 107.7618 110.71 111.4902 110.9121 105.4635 110.3758 107.7189 110.7137 110.6382 109.5061 110.174 108.5263 107.1902 110.3409 110.2978 106.5506 110.458 109.8962 109.2148 111.0416 112.2845 110.1369 105.5421 110.0778 107.6118 112.1167 108.2766 108.1932 111.27 110.5784 106.1705 111.6472 110.6491 110.9423 107.8565 107.9741 107.613 110.5978 111.6512 110.9558 107.8511 107.6415 107.9867 106.8965 130.3689 122.7346 106.8975 130.3587 122.7439 107.362 118.5561 134.082 107.3671 118.5593 134.0735 117.6393 122.1197 120.2403 117.6344 122.5721 119.7616 119.3588 120.7755 119.8657 119.359 120.7782 119.8628 120.9739 119.4443 119.5817 120.9728 119.4455 119.5804 120.7373 119.5352 119.7274 120.7306 119.5411 119.7282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 33 33 33 4 4 4 33 33 33 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 11 11 11 25 25 25 2 2 2 6 6 6 25 25 25 2 2 2 12 12 12 26 26 26 2 2 2 7 7 7 26 26 26 1 1 1 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 3 3 17 17 3 3 15 15 3 3 18 18 3 3 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 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 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 27 28 4 27 28 5 29 30 5 29 30 9 31 32 9 31 32 6 11 25 6 11 25 7 12 26 7 12 26 9 36 37 9 36 37 15 17 15 17 16 18 16 18 1 27 28 1 27 28 1 27 28 38 39 40 38 39 40 38 39 40 1 29 30 1 29 30 1 29 30 41 42 43 41 42 43 41 42 43 10 34 35 10 34 35 10 34 35 3 36 37 3 36 37 3 36 37 16 19 16 19 21 44 21 44 15 20 15 20 22 45 22 45 14 20 14 20 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 -57.0671 -174.1443 65.8167 179.7761 62.699 -57.3401 57.0597 -65.3801 176.6855 -179.782 57.7783 -60.1562 -61.401 60.9134 179.3368 175.6133 -62.0723 56.351 -56.0774 -178.2231 64.5235 64.2222 -57.9235 -175.1769 56.0684 178.2126 -64.4955 -64.2298 57.9143 175.2062 90.0024 -146.8637 -32.2015 -90.0432 33.0908 147.753 179.983 -0.0245 0.0235 -179.9841 -179.9778 0.0072 -0.0182 179.9668 56.7528 177.4797 -66.4417 177.9436 -61.3294 54.7491 -63.44 57.2869 173.3655 61.9807 -177.8792 -58.5085 -60.4213 59.7188 179.0895 179.9046 -59.9552 59.4155 -56.7358 65.9742 -176.9485 -177.9232 -55.2132 61.8641 63.4791 -173.8109 -56.7336 178.0713 -61.8274 58.6897 -59.5275 60.5738 -178.9091 60.0881 -179.8106 -59.2935 -179.1153 62.9856 -56.9184 58.6646 -59.2346 -179.1386 -61.9046 -179.8038 60.2923 60.484 -60.9462 -178.6808 -177.5977 60.9721 -56.7625 -61.7472 176.8226 59.088 -0.019 179.9938 179.9879 0.0006 179.9983 -0.3198 -0.0103 179.6716 0.0056 -179.9958 -179.9808 0.0178 -179.9705 -2.0332 0.0124 177.9497 0.0083 -179.99 179.9927 -0.0056 0.0067 -179.9936 -179.9764 0.0234 -0.0285 -179.9802 179.9697 0.018 0.0129 179.9216 -179.6753 0.2334 -0.0324 179.5426 -178.03 1.545 -0.0041 -179.9829 179.9961 0.0174 0.0092 -179.8761 179.9614 0.0761 -0.006 179.9728 -179.9145 0.0642 0.0221 179.9071 -179.5524 0.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 16793 LenP2D= 51874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00386 0.00391 0.00407 0.00566 0.00616 0.00667 0.00867 0.01053 0.01598 0.01851 0.01867 0.01956 0.01977 0.02010 0.02020 0.02029 0.02052 0.02074 0.02108 0.02111 0.02120 0.02137 0.02138 0.02141 0.02144 0.02157 0.02158 0.02232 0.02685 0.02851 0.03574 0.03747 0.04140 0.04481 0.04544 0.04701 0.04747 0.04799 0.05069 0.05477 0.05532 0.05545 0.05552 0.05603 0.05636 0.05649 0.05804 0.06427 0.06595 0.08336 0.08373 0.09042 0.09133 0.09490 0.09822 0.09838 0.09938 0.12035 0.12899 0.13096 0.14559 0.14873 0.15794 0.15939 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16028 0.16036 0.16164 0.16470 0.18103 0.19302 0.19956 0.21783 0.21998 0.22009 0.22592 0.22671 0.23875 0.24170 0.24509 0.24518 0.24995 0.25232 0.26940 0.27041 0.28692 0.29491 0.29640 0.30111 0.31350 0.33030 0.33132 0.33810 0.33855 0.33872 0.33924 0.34005 0.34060 0.34114 0.34154 0.34164 0.34167 0.34192 0.34203 0.34244 0.34325 0.34416 0.34513 0.34573 0.34802 0.35169 0.35175 0.35183 0.35195 0.35221 0.35233 0.35435 0.35600 0.35868 0.36132 0.37708 0.38293 0.38742 0.39102 0.41084 0.41343 0.41917 0.44075 0.44383 0.44992 0.45310 0.45708 0.45989 0.46208 0.46448 0.47444 0.49199 0.50201 RFO step: Lambda=-3.19505449D-08. 1 2 3 0.00160934 0.00000107 0.00000000 0.00000046 0.00000003 0.00000003 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 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 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 2.80307 2.80682 2.79883 2.81181 2.81415 1.95451 2.77714 2.66297 2.66529 2.93469 2.90459 2.09465 2.93243 2.90407 2.09478 2.08905 2.12677 2.12521 2.09072 2.91693 2.12310 2.09021 2.92639 2.09340 2.08916 2.08949 2.09185 2.09406 2.08832 2.08546 2.08805 2.09418 2.08553 2.71900 2.66888 2.72131 2.66933 2.75447 2.67218 2.67203 2.66814 2.06910 2.66824 2.06909 2.66695 2.07080 2.66674 2.07078 2.68967 2.07101 2.68953 2.07102 2.06990 2.06985 1.93746 1.97916 1.96801 1.96826 1.92885 1.92904 2.17822 2.21006 1.89467 1.95794 1.91505 1.86259 1.94884 1.86646 1.90989 1.95538 1.91608 1.86201 1.95074 1.86782 1.90861 1.93308 1.90526 1.94209 1.90535 1.89955 1.87738 1.93021 1.95087 1.89030 1.89515 1.91696 1.87963 1.96754 1.94816 1.88073 1.90844 1.89380 1.86113 1.97170 1.92942 1.89255 1.87473 1.92417 1.86872 1.99256 1.88582 1.88865 1.91935 1.91001 1.86278 1.93799 1.94147 1.91996 1.88151 1.88673 1.89457 1.93976 1.93999 1.92021 1.88090 1.89504 1.88632 1.90249 2.25610 2.12454 1.89999 2.26139 2.12179 1.86314 2.08558 2.33444 1.86447 2.08638 2.33233 2.05390 2.12578 2.10350 2.05556 2.12591 2.10171 2.07821 2.10487 2.10010 2.07926 2.10362 2.10030 2.11763 2.08181 2.08374 2.11811 2.08094 2.08414 2.10650 2.09264 2.08404 2.10526 2.09316 2.08477 -1.01018 -3.10857 1.10524 3.03641 0.93802 -1.13136 1.01584 -1.09797 3.11727 -3.02474 1.14464 -0.92331 -1.28183 0.87421 2.91209 2.78064 -1.34650 0.69138 -0.88421 -3.06106 1.15448 1.28473 -0.89212 -2.95977 0.89002 3.06826 -1.14859 -1.27882 0.89943 2.96576 1.39389 -2.74813 -0.73734 -1.77348 0.36768 2.37847 3.11626 -0.01402 -0.00351 -3.13379 -3.11512 0.02181 0.00414 3.14107 0.93955 3.03789 -1.20079 3.09761 -1.08723 0.95726 -1.09682 1.00152 3.04602 1.10955 -3.07817 -0.97829 -1.07256 1.02291 3.12279 -3.13550 -1.04003 1.05984 -0.95016 1.19637 -3.03559 -3.10909 -0.96256 1.08867 1.08495 -3.05171 -1.00048 3.08156 -1.10673 0.98204 -1.02070 1.07419 -3.12023 1.04428 3.13917 -1.05525 -3.09063 1.09121 -0.95238 1.01464 -1.08670 -3.13030 -1.00894 -3.11028 1.12931 1.14523 -0.97755 -3.01847 -3.00565 1.15476 -0.88617 -0.97526 -3.09804 1.14422 0.00152 -3.13385 3.13282 -0.00255 3.12877 -0.01675 -0.00024 3.13742 -0.00315 3.13497 -3.14052 -0.00240 -3.13030 0.01582 0.00611 -3.13095 0.00098 -3.13643 3.13508 -0.00233 0.00272 -3.14127 -3.13063 0.00857 -0.00222 -3.14132 3.13477 -0.00433 0.00285 3.14078 -3.13487 0.00306 -0.00535 3.13947 3.13177 -0.00659 -0.00019 -3.14114 -3.13939 0.00284 0.00298 -3.13964 -3.14110 -0.00054 -0.00269 3.13827 -3.14062 0.00034 0.00088 -3.13969 3.13924 -0.00133 -0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00036 -0.00048 -0.00038 -0.00063 -0.00075 -0.00066 0.00034 0.00032 0.00024 0.00040 0.00038 0.00031 -0.00144 -0.00154 -0.00159 -0.00156 -0.00165 -0.00171 0.00025 0.00025 0.00021 0.00028 0.00028 0.00024 -0.00018 -0.00015 -0.00013 -0.00028 -0.00026 -0.00024 0.00023 0.00026 0.00016 -0.00009 -0.00006 -0.00015 -0.00027 -0.00041 0.00000 -0.00014 0.00031 0.00018 0.00004 -0.00010 -0.00003 0.00001 0.00008 -0.00010 -0.00006 0.00001 -0.00004 0.00000 0.00007 0.00022 0.00024 0.00026 0.00030 0.00032 0.00033 0.00027 0.00029 0.00030 -0.00002 -0.00001 0.00005 0.00002 0.00003 0.00009 -0.00006 -0.00006 0.00001 -0.00015 -0.00017 -0.00018 -0.00016 -0.00017 -0.00018 -0.00012 -0.00013 -0.00014 -0.00047 -0.00064 -0.00053 -0.00038 -0.00054 -0.00043 -0.00034 -0.00051 -0.00039 0.00017 0.00018 0.00023 0.00023 0.00024 0.00029 0.00025 0.00026 0.00030 -0.00004 -0.00007 0.00009 0.00006 0.00015 0.00003 -0.00001 -0.00013 -0.00006 -0.00011 0.00006 0.00001 0.00016 0.00023 0.00001 0.00008 0.00006 0.00012 0.00010 0.00016 -0.00006 0.00002 -0.00010 -0.00003 -0.00002 -0.00003 -0.00010 -0.00010 -0.00004 -0.00005 0.00008 0.00007 -0.00001 -0.00005 -0.00009 -0.00012 0.00001 0.00001 -0.00006 -0.00007 0.00002 0.00005 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00000 -0.00003 0.00004 0.00001 2.80299 2.80682 2.79872 2.81183 2.81418 1.95447 2.77711 2.66299 2.66527 2.93463 2.90451 2.09467 2.93236 2.90405 2.09478 2.08903 2.12674 2.12516 2.09071 2.91693 2.12311 2.09020 2.92636 2.09341 2.08916 2.08950 2.09183 2.09405 2.08832 2.08545 2.08804 2.09418 2.08552 2.71894 2.66883 2.72122 2.66933 2.75445 2.67216 2.67202 2.66814 2.06909 2.66820 2.06907 2.66693 2.07079 2.66672 2.07077 2.68963 2.07100 2.68950 2.07101 2.06989 2.06984 1.93744 1.97906 1.96829 1.96841 1.92890 1.92895 2.17827 2.21002 1.89466 1.95787 1.91500 1.86264 1.94891 1.86643 1.90992 1.95538 1.91602 1.86198 1.95080 1.86780 1.90866 1.93303 1.90525 1.94200 1.90548 1.89960 1.87735 1.93007 1.95091 1.89033 1.89522 1.91694 1.87966 1.96745 1.94814 1.88083 1.90843 1.89391 1.86105 1.97169 1.92939 1.89250 1.87488 1.92415 1.86867 1.99255 1.88579 1.88867 1.91940 1.91005 1.86270 1.93800 1.94152 1.91991 1.88149 1.88673 1.89458 1.93982 1.93997 1.92023 1.88087 1.89502 1.88631 1.90247 2.25609 2.12457 1.90002 2.26133 2.12183 1.86316 2.08557 2.33443 1.86446 2.08635 2.33236 2.05389 2.12578 2.10351 2.05555 2.12586 2.10176 2.07821 2.10487 2.10010 2.07927 2.10364 2.10028 2.11763 2.08182 2.08373 2.11809 2.08097 2.08412 2.10650 2.09266 2.08403 2.10526 2.09317 2.08475 -1.01054 -3.10905 1.10485 3.03578 0.93727 -1.13202 1.01618 -1.09765 3.11751 -3.02433 1.14502 -0.92300 -1.28328 0.87267 2.91051 2.77908 -1.34816 0.68967 -0.88397 -3.06081 1.15469 1.28500 -0.89185 -2.95953 0.88984 3.06811 -1.14873 -1.27910 0.89917 2.96552 1.39412 -2.74787 -0.73718 -1.77357 0.36762 2.37832 3.11599 -0.01443 -0.00351 -3.13393 -3.11481 0.02198 0.00418 3.14098 0.93953 3.03790 -1.20072 3.09751 -1.08729 0.95727 -1.09686 1.00152 3.04609 1.10977 -3.07793 -0.97804 -1.07225 1.02323 3.12312 -3.13523 -1.03975 1.06015 -0.95018 1.19636 -3.03554 -3.10907 -0.96254 1.08876 1.08488 -3.05177 -1.00048 3.08141 -1.10689 0.98186 -1.02086 1.07402 -3.12041 1.04416 3.13904 -1.05539 -3.09110 1.09057 -0.95292 1.01427 -1.08724 -3.13073 -1.00928 -3.11079 1.12891 1.14540 -0.97737 -3.01825 -3.00541 1.15500 -0.88588 -0.97501 -3.09778 1.14453 0.00149 -3.13392 3.13291 -0.00249 3.12892 -0.01672 -0.00025 3.13729 -0.00320 3.13486 -3.14046 -0.00239 -3.13015 0.01605 0.00612 -3.13087 0.00104 -3.13631 3.13518 -0.00217 0.00266 -3.14125 -3.13073 0.00854 -0.00225 -3.14135 3.13468 -0.00443 0.00281 3.14073 -3.13479 0.00313 -0.00536 3.13942 3.13169 -0.00672 -0.00018 -3.14113 -3.13945 0.00278 0.00300 -3.13959 -3.14107 -0.00048 -0.00265 3.13831 -3.14057 0.00039 0.00088 -3.13972 3.13928 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.006330 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.231099e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 7 8 4 5 33 10 13 14 6 11 25 7 12 26 27 28 29 30 9 31 32 10 34 35 36 37 38 39 40 41 42 43 15 17 16 18 16 19 20 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4833 1.4853 1.4811 1.4879 1.4892 1.0343 1.4696 1.4092 1.4104 1.553 1.537 1.1084 1.5518 1.5368 1.1085 1.1055 1.1254 1.1246 1.1064 1.5436 1.1235 1.1061 1.5486 1.1078 1.1055 1.1057 1.107 1.1081 1.1051 1.1036 1.1049 1.1082 1.1036 1.4388 1.4123 1.4401 1.4125 1.4576 1.4141 1.414 1.4119 1.0949 1.412 1.0949 1.4113 1.0958 1.4112 1.0958 1.4233 1.0959 1.4232 1.0959 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 4 4 5 10 10 13 2 2 2 6 6 11 2 2 2 7 7 12 1 1 1 4 4 27 1 1 1 5 5 29 1 1 1 9 9 31 8 8 8 10 10 34 3 3 3 9 9 36 4 4 4 38 38 39 5 5 5 41 41 42 3 3 15 3 3 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 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 7 8 8 5 33 33 13 14 14 6 11 25 11 25 25 7 12 26 12 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 10 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 17 17 16 18 18 16 19 19 15 20 20 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 111.0082 113.3977 112.7586 112.7732 110.5149 110.5259 124.8026 126.6274 108.5568 112.1815 109.7244 106.7184 111.6603 106.9401 109.4289 112.0352 109.7833 106.6852 111.7693 107.0184 109.3551 110.7573 109.1635 111.2735 109.1685 108.8363 107.5659 110.593 111.7767 108.3063 108.584 109.8337 107.6949 112.7319 111.6214 107.7581 109.3455 108.5068 106.6351 112.9698 110.5477 108.4353 107.414 110.2466 107.0697 114.1653 108.0495 108.2116 109.9708 109.4353 106.7296 111.0389 111.2382 110.0057 107.8023 108.1016 108.5506 111.1403 111.1531 110.0197 107.7675 108.5778 108.0782 109.0046 129.2652 121.727 108.8616 129.5681 121.5698 106.7502 119.495 133.7536 106.8263 119.5406 133.6326 117.6799 121.7981 120.5216 117.7747 121.8059 120.4188 119.0727 120.6 120.3271 119.133 120.5285 120.3384 121.3313 119.2788 119.3895 121.3586 119.2289 119.4123 120.6937 119.8996 119.4066 120.6223 119.9294 119.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 33 33 33 4 4 4 33 33 33 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 11 11 11 25 25 25 2 2 2 6 6 6 25 25 25 2 2 2 12 12 12 26 26 26 2 2 2 7 7 7 26 26 26 1 1 1 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 3 3 17 17 3 3 15 15 3 3 18 18 3 3 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 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 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 27 28 4 27 28 5 29 30 5 29 30 9 31 32 9 31 32 6 11 25 6 11 25 7 12 26 7 12 26 9 36 37 9 36 37 15 17 15 17 16 18 16 18 1 27 28 1 27 28 1 27 28 38 39 40 38 39 40 38 39 40 1 29 30 1 29 30 1 29 30 41 42 43 41 42 43 41 42 43 10 34 35 10 34 35 10 34 35 3 36 37 3 36 37 3 36 37 16 19 16 19 21 44 21 44 15 20 15 20 22 45 22 45 14 20 14 20 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 -57.8791 -178.1079 63.3254 173.9734 53.7445 -64.8222 58.2032 -62.9091 178.6063 -173.3046 65.5831 -52.9016 -73.4437 50.0886 166.8507 159.3187 -77.149 39.613 -50.6617 -175.386 66.1468 73.6094 -51.1148 -169.5821 50.9943 175.7985 -65.8094 -73.2709 51.5333 169.9254 79.8641 -157.4564 -42.2465 -101.6129 21.0667 136.2765 178.5483 -0.8035 -0.2014 -179.5532 -178.4833 1.2495 0.2374 179.9702 53.8325 174.0584 -68.8005 177.4802 -62.294 54.8472 -62.8429 57.3829 174.5241 63.5723 -176.3663 -56.0522 -61.4529 58.6085 178.9226 -179.651 -59.5896 60.7245 -54.4401 68.5468 -173.9265 -178.1376 -55.1508 62.376 62.163 -174.8502 -57.3234 176.5606 -63.4109 56.2666 -58.4819 61.5466 -178.7759 59.8328 179.8614 -60.4612 -177.08 62.5219 -54.5676 58.1347 -62.2633 -179.3529 -57.8079 -178.2059 64.7045 65.617 -56.0094 -172.9459 -172.2109 66.1627 -50.7737 -55.8781 -177.5044 65.5591 0.0873 -179.5563 179.4973 -0.1463 179.2655 -0.9596 -0.0139 179.7609 -0.1802 179.6205 -179.9385 -0.1378 -179.3532 0.9066 0.3501 -179.3901 0.0564 -179.7041 179.627 -0.1335 0.1559 -179.9816 -179.3717 0.4909 -0.1273 -179.9844 179.6091 -0.2479 0.1632 179.9533 -179.6147 0.1754 -0.3065 179.8782 179.4374 -0.3778 -0.0106 -179.9742 -179.8735 0.1629 0.1709 -179.8882 -179.9718 -0.0308 -0.1544 179.8094 -179.9443 0.0195 0.0502 -179.891 179.8652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2447999999998 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3831214 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0.01286 -0.03175 0.02085 0.00585 -0.00336 -0.05476 -0.03553 -0.04479 -0.01925 -0.02000 0.02036 -0.00451 0.02997 -0.02731 0.03862 -0.06201 -0.00302 0.00972 0.00457 -0.00497 0.04119 -0.09856 0.01811 0.07708 -0.07899 -0.06735 -0.00265 -0.02478 0.09634 -0.04666 0.01680 -0.00097 0.00305 -0.00524 -0.00062 -0.00118 0.00144 -0.00368 -0.00708 0.00619 0.00282 0.00421 0.01560 -0.00086 -0.03199 -0.05235 -0.10038 0.15051 -0.26335 -0.40456 -0.00573 -0.20035 -0.02504 -0.17871 -0.09038 -0.15663 -0.08201 0.08455 0.32902 -0.06314 -0.36974 0.28472 0.10840 -0.18322 -0.03718 -0.16985 -0.17853 -0.03318 0.14178 0.03805 -0.15560 -0.34035 -0.15225 0.15310 0.04928 0.04060 0.26800 0.14918 -0.03820 -0.03210 -0.45041 0.24159 1.00279 0.24333 0.36250 0.25939 -0.07358 -0.30208 0.07639 -0.01874 -0.06410 -0.43721 0.38317 -0.40853 0.07639 0.33092 -0.16894 0.15520 -0.03807 0.17392 0.09219 0.29659 -0.20911 -0.09959 -0.07467 0.21656 0.11740 0.01845 0.60279 0.21077 -0.35201 0.02173 0.71390 0.75305 1.29308 -0.74054 -1.36054 1.14618 0.09316 0.97333 0.78251 -0.71067 0.29599 -0.46257 -0.24647 0.35240 -0.42573 0.29443 0.00724 0.41938 -0.92224 -0.54793 0.09961 0.17560 0.24858 0.51995 -0.25410 0.51446 0.04136 0.06447 0.23052 0.45596 0.23664 -0.33180 0.43287 0.05260 -1.14155 -0.61966 0.10403 0.01569 -1.73679 2.02785 -0.27916 1.86327 0.72219 0.43342 -0.76335 -0.07483 -0.16565 -0.38288 0.27487 0.30272 -0.30260 0.29164 -0.27907 0.34532 -1.20065 0.34171 -0.03366 -0.00269 -0.02644 0.05787 -0.51082 -0.12885 0.01286 0.16604 -0.72402 0.07683 -0.09878 -0.16010 0.02563 -0.37023 -0.94276 -0.53201 -0.07608 0.06788 -0.18217 0.32839 0.09962 0.01891 0.02295 0.14068 0.21287 0.07100 -0.75753 -0.41251 -0.56074 -0.45336 -2.02685 -1.63649 -1.36388 -0.16282 0.50784 0.65576 1.30386 -0.56614 0.02744 -1.58189 -0.00509 0.63325 -1.03568 -0.75147 0.26940 0.28769 -0.76407 1.44720 -0.23582 0.89441 2.30339 -0.25182 -0.33609 -0.53428 0.06439 -0.07382 -0.00149 0.00313 0.04671 -0.05722 0.00589 -0.07168 -0.02116 -0.00094 -0.12263 -0.02778 -0.00929 0.00167 0.01527 -0.01472 -0.05472 0.01771 0.07320 -0.00032 0.01114 0.05879 -0.00112 -0.03848 0.01277 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.6856 0.1203 2.1259 2.2370 -156.0320 -134.5003 -141.1393 3.2463 -12.5104 3.4786 -12.1415 9.3902 2.7513 3.2463 -12.5104 3.4786 154.6058 3.9077 -0.9923 33.9186 -14.1069 -8.9531 24.1796 -0.4259 1.2384 3.4182 -11046.6150 -2632.2818 -1159.6517 49.0697 -408.2972 0.2161 -55.6497 26.9801 -27.1208 -2104.0473 -1892.8518 -670.0563 -12.7242 -49.1333 21.0411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2447999999998 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3582799 0.1138720 0.1027894 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 286 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 19701 NPrTT= 99375 LenC2= 16578 LenP2D= 50930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.91D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -978.904208168395 -979.043515796002 -0.139307627607 -979.287454214165 -0.243938418163 -979.274491914117 0.012962300048 -979.334233837582 -0.059741923465 -979.335647514503 -0.001413676920 -979.335713071473 -0.000065556970 -979.335728585990 -0.000015514517 -979.335684839169 0.000043746821 -979.335684122287 0.000000716882 -979.335685451308 -0.000001329021 -979.335685524747 -0.000000073439 -979.335685548205 -0.000000023458 -979.335685549191 -0.000000000986 -979.335685549218 -0.000000000027 -979.335685549254 -0.000000000036 -979.335685549 16 9.758278632434e+02 -6.320434274381e+03 2.342592447625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69727312e-01 4.73159874e-02 8.36407731e-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 7 7 7 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 -0.001589345 0.005940386 -0.001713388 -0.005021979 0.008859835 -0.012471882 -0.031644834 0.021367797 0.035171585 -0.009777926 -0.000275719 0.012719069 -0.004005430 -0.015842741 -0.001703505 -0.005618977 0.015018025 -0.013415591 0.002474064 0.007463503 -0.014494635 -0.003120692 0.017569076 -0.012077958 0.009009330 -0.002209457 0.007275754 0.005775669 0.001438499 -0.001822185 -0.000781176 0.004735337 -0.000018714 0.000872906 -0.000826577 -0.004944602 -0.002883739 0.015474870 0.001754094 -0.009665585 -0.007301288 0.009552245 0.030388073 -0.003111969 -0.026695564 0.021088839 -0.029002541 -0.019591319 -0.004202192 0.005369231 0.003671506 -0.002179162 -0.002698876 0.007295275 0.000831174 -0.007687228 -0.001002707 0.004943596 0.003819993 -0.004365566 -0.006836896 0.014959084 0.006790173 -0.012221926 -0.001848283 0.011798346 0.012956789 -0.009781949 -0.011548932 0.013626678 -0.007034886 -0.012801332 0.004165680 0.000715903 -0.005399954 0.002626992 0.006224644 -0.001205912 0.007241846 0.003655658 0.002374353 -0.005634725 -0.008859511 0.012426603 -0.005686503 -0.011738952 0.009379940 0.006720313 -0.001188875 -0.002415633 0.000095167 -0.010488304 0.012565187 0.006254930 -0.004596071 -0.001477617 -0.006488176 -0.007713891 0.007515255 -0.007219585 0.002692765 0.003314742 -0.000361378 0.002141402 -0.004939557 -0.002981828 -0.004294622 0.005068649 0.001801430 0.006129975 0.002403891 -0.001365929 -0.005086533 0.005451146 0.002121181 0.005776009 0.003939198 -0.003993291 -0.000324348 -0.003563029 0.004331840 -0.004004006 -0.003910488 -0.001546605 -0.004806946 0.005752195 -0.004619594 0.002342437 -0.001381301 -0.004279205 0.004200814 0.003556404 -0.005154213 0.002011489 0.003539281 0.003483260 -0.004544786 -0.003164270 0.004984638 -0.000645984 -0.004270098 0.000588783 0.006069540 -0.000347465 -0.003241881 -0.004359812 0.002773131 0.004192400 0.001855982 -0.003675139 0.001547193 -0.005558098 -0.001669679 0.035171585 0.009003939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.359155968228 -979.359182951232 -0.000026983004 -979.359182810111 0.000000141121 -979.359183078795 -0.000000268684 -979.359183083106 -0.000000004311 -979.359183086443 -0.000000003338 -979.359183086615 -0.000000000172 -979.359183086634 -0.000000000018 -979.359183087 8 9.742228682659e+02 -6.225473957415e+03 2.296158169173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15939 0.83087 0.82722 0.76867 0.91061 1.07768 1.02432 0.05625 0.24659 0.17494 1.15944 0.83087 0.84079 0.77515 1.03886 0.96631 1.01905 0.29902 0.13323 0.20770 1.15912 0.83104 0.81424 0.73946 1.07033 0.96545 1.06345 0.26759 0.08708 0.23481 1.17437 0.81411 0.73155 0.54202 0.86719 0.85754 0.86102 0.04417 0.12674 0.10370 1.17437 0.81411 0.73151 0.54274 0.82670 0.89898 0.85998 0.04898 0.12615 0.09038 1.17435 0.81413 0.73068 0.62361 0.85331 0.91583 0.85831 0.07389 0.17422 0.12829 1.17436 0.81414 0.73173 0.61911 0.91089 0.83437 0.87898 0.15444 0.12117 0.12166 1.17434 0.81417 0.73211 0.62603 0.82757 0.89052 0.91037 0.05492 0.11567 0.16783 1.17429 0.81415 0.72583 0.62087 0.85544 0.88608 0.91997 0.08504 0.13918 0.17162 1.17429 0.81421 0.72840 0.67175 0.84796 0.92882 0.86460 0.09662 0.19746 0.13520 1.17424 0.81430 0.72380 0.70114 0.89449 0.91236 0.90444 0.19049 0.21757 0.19683 1.17424 0.81430 0.72377 0.70206 0.91714 0.88923 0.90517 0.22818 0.17147 0.20514 1.17434 0.81383 0.76073 0.33593 0.83045 0.94022 0.82123 0.10549 -0.09983 0.10941 1.17434 0.81383 0.76101 0.33386 0.87118 0.83307 0.88497 0.06993 -0.02864 0.05358 1.17428 0.81380 0.74766 0.45215 0.86706 0.89496 0.87063 0.05663 -0.11817 0.05614 1.17428 0.81380 0.74765 0.45171 0.85534 0.92355 0.85324 0.05166 -0.10646 0.05039 1.17431 0.81411 0.74552 0.53105 0.86902 0.90724 0.86142 0.17944 0.09634 0.17075 1.17431 0.81412 0.74579 0.52236 0.87011 0.90534 0.86245 0.20303 0.03401 0.22317 1.17437 0.81404 0.74976 0.55584 0.84753 0.92476 0.84257 0.19056 0.12426 0.17387 1.17437 0.81403 0.74974 0.55686 0.85257 0.91005 0.85226 0.21693 0.05527 0.21540 1.17442 0.81414 0.75375 0.54344 0.83339 0.93264 0.83341 0.10468 0.12554 0.11852 1.17442 0.81414 0.75375 0.54195 0.83844 0.91907 0.84216 0.12483 0.08322 0.14813 1.17439 0.81417 0.75129 0.52724 0.85175 0.90428 0.85407 0.18495 -0.00950 0.20118 1.17439 0.81417 0.75107 0.52701 0.84297 0.92711 0.84041 0.13046 0.13456 0.11282 0.51598 0.25827 0.51589 0.25824 0.51771 0.28674 0.50884 0.33056 0.50946 0.33110 0.51556 0.27307 0.51127 0.33061 0.51510 0.25152 0.50573 0.26583 0.51444 0.28139 0.51109 0.25043 0.51426 0.26556 0.51382 0.25641 0.51000 0.29181 0.51024 0.28093 0.50862 0.24833 0.51000 0.27764 0.50998 0.29220 0.50869 0.24987 0.51613 0.24612 0.51593 0.25112 0.51609 0.24979 0.51608 0.24927 0.51612 0.26241 0.51618 0.26288 0.51608 0.26137 0.51607 0.26121 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 N N N 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 -0.076524 -0.270416 -0.232570 -0.122403 -0.113887 -0.346628 -0.360858 -0.313530 -0.392473 -0.459309 -0.729669 -0.730693 0.208204 0.232869 0.184866 0.184832 -0.349196 -0.354680 -0.397570 -0.397477 -0.233930 -0.240112 -0.253821 -0.254973 0.225741 0.225869 0.195551 0.160598 0.159446 0.211371 0.158115 0.233378 0.228446 0.204163 0.238480 0.220182 0.229766 0.198188 0.208822 0.243055 0.212356 0.197829 0.241445 0.237746 0.232951 0.234125 0.234648 0.221466 0.220941 0.222555 0.222713 0.00000 -3.92765609e-01 -5.60873135e-02 7.87830309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9983 -0.1426 2.0025 2.2421 -153.2476 -135.7303 -140.7198 3.7361 -13.2719 2.8595 -10.0150 7.5022 2.5128 3.7361 -13.2719 2.8595 104.6727 7.7344 -3.3750 36.0631 -32.7471 -10.9796 27.2739 3.4163 2.4464 -4.9581 -11368.8888 -2590.2287 -1512.4789 424.1420 -474.5594 283.1910 36.5963 -15.6972 98.7548 -2199.4247 -2061.3100 -701.3597 75.0617 -58.9102 144.2115 0 -979.3591831 8.632E-9 1.103E-5 -7.4459346,5.577727,1.8682076,2.7776919,-9.8673516,2.1260046 C01 [X(C21H27N3)] -0.3927656 -0.0560873 0.7878303 @ 0.000010524 -0.000003461 0.000024210 -0.000006631 0.000005551 0.000016433 -0.000015183 -0.000003190 -0.000001273 -0.000000317 0.000015934 0.000028617 0.000027443 -0.000009003 0.000003928 -0.000001379 0.000004399 -0.000009417 -0.000029937 -0.000006790 -0.000000884 -0.000016418 0.000030004 -0.000027795 -0.000007135 0.000006351 0.000015777 0.000010441 -0.000009761 -0.000017877 0.000016360 -0.000007028 -0.000005776 -0.000002360 0.000018980 0.000007168 0.000040703 -0.000003216 -0.000018509 0.000025321 -0.000005240 -0.000039619 -0.000022052 0.000011083 0.000021575 -0.000023745 0.000006334 0.000010214 -0.000002318 -0.000015027 0.000009950 -0.000001184 -0.000018170 0.000004232 -0.000002292 -0.000002765 -0.000000584 -0.000005486 -0.000008600 0.000003953 0.000009417 -0.000012926 -0.000007935 -0.000003348 0.000003781 -0.000010010 -0.000006470 0.000000766 0.000004058 -0.000006682 0.000001854 -0.000008465 0.000003829 0.000011219 0.000009797 -0.000003714 0.000006138 0.000007260 0.000005542 -0.000011460 0.000005395 0.000009311 0.000003219 -0.000005470 0.000005392 0.000013821 -0.000008164 -0.000004284 0.000002781 -0.000000962 -0.000003488 -0.000003241 0.000008269 -0.000010012 -0.000006212 0.000003843 0.000009990 0.000007860 -0.000013271 0.000004338 -0.000000615 0.000000057 0.000002290 -0.000005005 0.000000341 0.000007081 -0.000005128 0.000004520 -0.000001226 -0.000016050 0.000004712 0.000004056 0.000011153 0.000003065 0.000000127 0.000003992 0.000010330 0.000007194 0.000003347 0.000005135 -0.000010823 0.000005082 -0.000003517 -0.000002212 0.000006691 -0.000001657 -0.000001757 0.000007509 0.000001393 0.000004978 -0.000006711 -0.000000437 0.000001853 -0.000002097 -0.000010870 -0.000004027 -0.000001324 -0.000003451 -0.000007872 -0.000007364 -0.000005665 0.000003375 -0.000007716 0.000001797 0.000000557 -0.000003771 -0.000009763 -0.000001160 -0.000003656 0.000002316 -0.000006612 -0.000002323 -0.000006973 294.2447999999998 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000053389 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2447999999998 0 1 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9904.inp" -scrdir="/scratch/" chk=000053389-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053389 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 (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| 0.000433 0.000075 0.058752 0.024176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.008323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.7337310328 294 684 294 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H27N3 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 0 294.2447999999998 AuxInfo=1/0/N:11,12,23,24,21,22,9,19,20,17,18,8,10,6,7,4,5,15,16,13,14,2,1,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s4;s1s5;s1;s8;s3s9;s4;s5;s3;s3;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3582799 0.1138720 0.1027894 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= 19701 NPrTT= 99375 LenC2= 16578 LenP2D= 50930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.91D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -978.953805530533 -979.068161365475 -0.114355834942 -979.289901310049 -0.221739944574 -978.804747836612 0.485153473438 -979.304696751967 -0.499948915355 -979.358739152733 -0.054042400766 -979.359099440966 -0.000360288233 -979.359112613529 -0.000013172563 -979.359118610921 -0.000005997392 -979.359160186497 -0.000041575576 -979.359160311246 -0.000000124749 -979.359160569775 -0.000000258528 -979.359160886630 -0.000000316856 -979.359160900486 -0.000000013855 -979.359160900708 -0.000000000222 -979.359160900729 -0.000000000020 -979.359160900761 -0.000000000032 -979.359160901 17 9.742227784563e+02 -6.225473499094e+03 2.296157828704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 4160749568 MDV= 3220183706 LenX= 3220183706 LenY= 3220096829 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= 43365 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134255. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 6.99D+02 1.74D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 7.82D+01 1.73D+00. 153 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.47D-01 7.64D-02. 153 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.34D-04 8.76D-04. 79 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.27D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.32D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.66D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.944 -0.483 300.351 45.557 -12.195 201.764 385.294 0.676 603.488 126.040 -41.131 372.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4561.900S 2017-05-17T19:20:27.000+02:00 -14.04156 -13.98657 -13.97200 -9.94652 -9.93955 -9.93786 -9.92129 -9.91954 -9.91864 -9.91278 -9.91103 -9.90522 -9.90477 -9.90474 -9.90396 -9.90321 -9.90265 -9.90244 -9.90227 -9.90114 -9.89691 -9.89646 -9.88306 -9.88080 -0.90262 -0.85087 -0.80622 -0.77300 -0.76554 -0.72472 -0.71090 -0.69517 -0.67879 -0.66301 -0.64712 -0.64422 -0.62364 -0.61985 -0.58329 -0.56268 -0.54812 -0.53484 -0.52696 -0.51847 -0.51277 -0.50841 -0.46879 -0.46492 -0.44575 -0.43784 -0.42569 -0.41798 -0.40935 -0.40686 -0.40061 -0.39640 -0.39363 -0.38641 -0.38165 -0.37810 -0.37421 -0.36784 -0.36587 -0.35912 -0.34971 -0.34577 -0.34111 -0.32666 -0.32337 -0.32117 -0.31866 -0.31247 -0.30850 -0.30233 -0.29817 -0.29635 -0.29294 -0.29060 -0.28733 -0.28001 -0.27428 -0.24807 -0.22431 -0.19145 -0.17575 -0.17168 -0.15680 -0.05684 -0.02782 -0.00766 0.00451 0.06529 0.07443 0.07794 0.08855 0.09002 0.09473 0.09759 0.10668 0.10881 0.10974 0.11225 0.11822 0.12004 0.12304 0.13021 0.13137 0.13515 0.13536 0.13672 0.13989 0.14539 0.14572 0.15226 0.16300 0.17052 0.17287 0.17503 0.17807 0.18333 0.18540 0.18948 0.19090 0.19389 0.19669 0.20246 0.20499 0.21106 0.21341 0.21843 0.22260 0.22758 0.23102 0.23702 0.23816 0.24778 0.25055 0.25545 0.26309 0.26637 0.27762 0.27782 0.27987 0.28406 0.28501 0.28861 0.29127 0.30097 0.30795 0.31018 0.31751 0.32346 0.32774 0.32970 0.33663 0.33942 0.34651 0.35360 0.35738 0.35948 0.36595 0.37186 0.37311 0.37408 0.37953 0.38257 0.38867 0.39134 0.39434 0.39641 0.40151 0.40340 0.41240 0.41651 0.41767 0.41939 0.43448 0.44237 0.44933 0.45001 0.45255 0.45933 0.46239 0.46618 0.47202 0.48963 0.50096 0.50634 0.52207 0.52698 0.52829 0.54694 0.55212 0.56224 0.58285 0.59089 0.59235 0.60231 0.60570 0.61294 0.62496 0.63488 0.65161 0.65914 0.66149 0.67132 0.70087 0.71578 0.72796 0.75042 0.76438 0.76463 0.81187 0.82546 0.82758 0.83620 0.84619 0.86780 0.88248 0.91077 0.91486 0.92713 0.93663 0.94632 0.94995 0.95281 0.96232 0.98517 0.99082 0.99785 0.99884 1.00114 1.00511 1.01280 1.03741 1.04866 1.05887 1.07182 1.08067 1.09795 1.09992 1.11187 1.11692 1.12848 1.13468 1.14255 1.15430 1.15796 1.16159 1.17787 1.18444 1.18641 1.20677 1.21366 1.23482 1.24922 1.25775 1.27457 1.27937 1.28006 1.30950 1.32881 1.35411 1.43582 1.46400 1.48478 1.52283 1.55454 1.58213 1.59356 22.27474 22.45991 22.47933 22.52519 22.55290 22.56996 22.58208 22.58911 22.60057 22.62361 22.62881 22.64742 22.65023 22.66813 22.67039 22.68408 22.69125 22.70252 22.74006 22.78193 22.81745 31.52777 31.56540 31.57057 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 N N N 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 -0.076662 -0.270511 -0.232625 -0.122246 -0.113395 -0.346159 -0.361325 -0.313426 -0.392505 -0.459291 -0.729728 -0.730745 0.208152 0.232720 0.184905 0.184837 -0.349168 -0.354718 -0.397547 -0.397471 -0.233891 -0.240113 -0.253828 -0.254953 0.225708 0.225712 0.195433 0.160552 0.159465 0.211473 0.158080 0.233380 0.228426 0.204176 0.238460 0.220204 0.229754 0.198168 0.208806 0.243039 0.212355 0.197827 0.241437 0.237760 0.233001 0.234163 0.234651 0.221453 0.220944 0.222565 0.222699 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.076662 -0.042084 -0.232625 0.103462 0.112317 0.009826 0.009613 0.078034 0.050131 -0.009333 -0.079715 -0.079126 0.208152 0.232720 0.184905 0.184837 -0.111409 -0.121717 -0.163384 -0.162820 -0.012439 -0.019169 -0.031263 -0.032253 0.00000 -3.84514793e-01 1.89300758e-01 -7.70974577e-01 2.49944317e+02 -4.83217801e-01 3.00351292e+02 4.55570246e+01 -1.21950793e+01 2.01764224e+02 -18.5162 -0.0005 -0.0004 0.0002 2.8912 7.7844 13.0061 19.7354 29.6052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2152 19.4858 28.6682 57.1285 80.2441 100.5516 115.2857 145.8007 149.4146 150.0725 153.8713 197.1005 206.2609 215.8388 226.1451 245.3745 275.0541 288.1793 297.7804 310.2074 369.9414 402.1820 421.3185 424.3522 427.1054 436.2850 448.9620 451.2037 462.1599 492.7682 524.6629 554.7265 567.6447 577.7596 580.1387 603.4399 614.7532 688.1929 706.2914 729.7503 746.2892 751.4821 756.8234 776.5245 787.8329 820.2425 839.5662 848.7051 854.7342 860.5714 868.2291 896.0580 915.6603 928.8500 931.7260 934.9093 958.2793 959.9964 970.0097 970.7061 972.5238 989.2107 1016.0364 1022.1437 1053.8955 1063.3878 1068.4559 1091.6013 1094.4349 1098.3135 1121.7185 1129.9847 1136.3747 1143.7975 1151.3713 1164.6222 1168.5737 1169.9643 1192.3443 1205.8972 1215.4028 1235.0102 1240.1959 1264.8803 1272.8397 1276.3694 1292.5879 1303.7142 1310.2303 1311.9050 1320.9329 1337.3737 1342.5027 1349.3315 1354.7706 1361.4017 1374.1422 1384.2080 1387.5271 1393.9359 1401.9698 1408.5401 1435.0218 1448.2542 1449.3754 1451.8996 1456.6842 1459.4434 1468.3439 1473.1728 1475.3070 1475.8386 1479.4255 1479.5554 1480.1475 1490.2252 1581.4489 1589.2891 1609.0756 1637.4421 2799.1679 2807.0232 2826.7422 2972.9309 2973.6112 2985.2293 2989.3622 2992.6194 2996.4473 3022.3981 3027.1724 3030.2701 3047.5641 3064.5143 3066.1627 3066.8944 3092.7118 3093.0116 3124.5464 3125.5105 3132.6711 3134.5485 3146.5052 3148.1362 3163.1819 3164.1547 3375.7872 3.4816 4.8787 4.9535 3.6080 3.9540 3.5677 3.6555 2.2049 2.6397 3.1876 3.2581 2.1348 1.1126 3.4413 1.1550 2.5244 3.1097 4.0441 2.7532 3.1322 2.4471 4.6090 3.8462 3.0274 3.3442 3.2450 2.5524 2.8501 2.3164 2.1950 5.3764 3.9086 3.2288 3.5440 3.5334 4.2186 6.2766 1.9259 4.5595 2.2427 1.4774 2.6061 2.1041 2.5396 1.7430 2.2124 2.5091 1.4050 1.5575 2.2398 1.8366 2.2804 1.4108 2.0705 1.3801 1.4126 1.8370 1.8742 1.4447 1.8556 1.3074 7.2273 2.2067 1.9204 2.9204 2.3401 2.4077 2.5400 2.4272 2.1707 1.5071 1.7856 2.1417 2.3051 2.3486 1.8886 1.2178 1.1228 1.1808 1.5668 2.7212 1.9443 1.7239 1.4027 1.2839 1.3248 1.3104 1.4291 1.4339 1.7751 1.3775 1.5074 1.9678 1.8500 1.4380 1.3220 1.3037 1.2381 1.2868 1.4296 5.0338 3.6645 1.1536 1.2579 2.2889 2.4658 1.0991 1.1169 1.0541 1.0573 1.7689 1.3485 1.0595 1.0728 1.2992 3.6327 7.0450 6.6313 7.3794 7.6734 1.0704 1.0701 1.0694 1.0396 1.0393 1.0616 1.0816 1.0823 1.0619 1.0885 1.0861 1.0879 1.1014 1.1006 1.0969 1.0964 1.0996 1.0994 1.0847 1.0848 1.0890 1.0893 1.0949 1.0949 1.1002 1.1001 1.0733 0.0003 0.0011 0.0024 0.0069 0.0150 0.0213 0.0286 0.0276 0.0347 0.0423 0.0454 0.0489 0.0279 0.0945 0.0348 0.0896 0.1386 0.1979 0.1438 0.1776 0.1973 0.4392 0.4023 0.3212 0.3594 0.3639 0.3031 0.3419 0.2915 0.3140 0.8720 0.7086 0.6130 0.6970 0.7007 0.9051 1.3976 0.5374 1.3401 0.7037 0.4848 0.8671 0.7101 0.9022 0.6374 0.8770 1.0420 0.5963 0.6704 0.9773 0.8157 1.0788 0.6969 1.0525 0.7059 0.7274 0.9939 1.0177 0.8009 1.0302 0.7285 4.1668 1.3422 1.1821 1.9111 1.5591 1.6194 1.7832 1.7129 1.5428 1.1173 1.3433 1.6295 1.7768 1.8344 1.5093 0.9798 0.9055 0.9891 1.3424 2.3684 1.7472 1.5622 1.3222 1.2255 1.2716 1.2899 1.4312 1.4503 1.8000 1.4161 1.5885 2.0896 1.9845 1.5550 1.4436 1.4505 1.3977 1.4596 1.6367 5.8294 4.2835 1.3997 1.5545 2.8330 3.0626 1.3741 1.4016 1.3390 1.3520 2.2684 1.7306 1.3663 1.3837 1.6770 4.7531 10.3810 9.8685 11.2570 12.1218 4.9414 4.9678 5.0346 5.4137 5.4144 5.5738 5.6948 5.7109 5.6176 5.8586 5.8640 5.8859 6.0270 6.0900 6.0757 6.0762 6.1970 6.1966 6.2392 6.2438 6.2967 6.3059 6.3867 6.3934 6.4856 6.4896 7.2067 0.1343 0.0652 0.0692 0.0570 0.7012 0.0555 2.9980 2.1650 0.7586 0.3475 0.4876 0.5377 0.0464 0.1397 0.1504 0.6255 0.5519 0.2510 2.0889 0.2612 5.3051 4.4188 3.0169 5.9243 7.2033 1.7026 5.8642 0.5807 1.2583 24.4038 2.5338 6.5390 0.2696 0.0945 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