Gaussian 09 GINC-KIMIK2065 CBGUSER 000134675 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:26,11,23,24,25,19,21,20,22,8,10,14,16,15,17,6,9,5,12,13,4,18,7,3,2,1/E:(4,5)(6,7,8,9)(12,13,14,15)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3,22.3,25.1/rA:55OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s3;s8s9;s3;s7;s7;s12;s13;s12;s13;s1s2;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23543.inp" -scrdir="/scratch/" chk=000134675.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134675 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 7 18 18 4 9 11 5 6 27 7 28 29 8 30 31 12 13 10 32 33 10 34 35 36 37 38 39 40 14 16 15 17 19 41 20 42 21 43 22 44 23 24 45 25 46 24 47 25 48 26 49 50 51 52 53 54 55 1.4406 1.3623 1.2232 1.4782 1.4715 1.4624 1.5323 1.5399 1.0975 1.5553 1.0895 1.1008 1.5261 1.0944 1.0857 1.5373 1.5356 1.5242 1.0976 1.0959 1.5302 1.0971 1.098 1.0965 1.0961 1.0943 1.0945 1.0965 1.3726 1.3726 1.3735 1.3734 1.3948 1.0852 1.3949 1.0851 1.3949 1.0822 1.3949 1.0839 1.5108 1.3948 1.0861 1.3948 1.0861 1.3949 1.0862 1.3948 1.0861 1.5187 1.0954 1.0938 1.086 1.0861 1.0952 1.0943 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 28 4 4 4 8 8 30 1 1 1 5 5 12 6 6 6 10 10 32 3 3 3 10 10 34 8 8 8 9 9 36 3 3 3 38 38 39 7 7 14 7 7 15 12 12 19 13 13 20 12 12 21 13 13 22 1 1 2 14 14 24 15 15 25 16 16 24 17 17 25 18 18 18 26 26 49 19 19 21 20 20 22 23 23 23 53 53 54 1 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 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 9 11 11 5 6 27 6 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 13 12 13 13 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 14 16 16 15 17 17 19 41 41 20 42 42 21 43 43 22 44 44 2 23 23 24 45 45 25 46 46 24 47 47 25 48 48 26 49 50 49 50 50 21 51 51 22 52 52 53 54 55 54 55 55 115.1404 110.6614 114.5584 111.4804 113.1593 113.0556 104.757 110.5266 107.5721 107.2843 114.187 108.459 105.9995 114.2494 108.6093 104.5835 111.3678 111.5219 113.3252 108.9772 100.8707 110.2471 105.2689 106.4761 110.1135 113.9647 110.6467 110.1448 111.1251 109.4698 110.1512 109.0823 109.9959 106.9157 113.8801 110.3382 108.3962 109.7174 108.9228 105.2042 111.229 109.6094 109.5205 110.1139 109.5801 106.6795 113.2933 111.1643 110.4719 108.611 107.7601 105.162 118.3417 118.3508 123.3076 118.3981 118.4127 123.1892 118.3454 122.4557 119.1975 118.4045 122.5335 119.0618 118.3419 124.9353 116.7208 118.3953 123.7992 117.8048 126.2738 108.516 125.2102 120.0036 119.9993 119.997 119.9985 120.0031 119.9983 119.9983 120.0529 119.9487 120.0055 120.0223 119.9722 112.1074 108.2239 109.3732 109.0859 109.1173 108.878 120.0033 120.0028 119.9939 120.007 119.9962 119.9968 111.0538 110.4107 110.9795 108.2296 107.8073 108.2491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 18 18 18 7 7 9 9 9 11 11 11 4 4 4 11 11 11 4 4 4 9 9 9 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 5 5 13 13 1 1 5 5 12 12 6 6 6 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 1 1 1 2 2 2 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 18 49 49 49 50 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 7 7 7 18 18 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 5 12 13 2 23 5 6 27 5 6 27 10 34 35 10 34 35 38 39 40 38 39 40 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 1 12 13 1 12 13 1 12 13 10 32 33 10 32 33 10 32 33 14 16 14 16 14 16 15 17 15 17 15 17 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 24 45 24 45 25 46 25 46 24 47 24 47 25 48 25 48 26 49 50 26 49 50 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 52 53 54 55 53 54 55 53 54 55 -61.3205 59.9985 179.3903 0.0075 179.9692 178.3826 -54.9945 61.4949 -54.5613 72.0616 -171.449 55.2759 179.166 -66.1232 -73.4606 50.4295 165.1403 -55.3804 67.254 -176.3924 71.2545 -166.1111 -49.7575 -171.3148 60.034 -51.7962 60.7343 -67.9169 -179.7471 -56.0963 175.2524 63.4223 54.0751 -67.9071 166.9823 -177.9173 60.1005 -65.0101 -60.9088 177.109 51.9985 -62.7373 -179.037 56.1962 62.9248 -53.3749 -178.1417 179.2246 62.9249 -61.8419 -51.5152 69.0374 -173.6745 71.9287 -167.5187 -50.2307 -172.0512 -51.4986 65.7895 59.3697 -120.6483 174.964 -5.054 -60.0017 119.9803 -177.1334 2.8436 66.9097 -113.1133 -60.0004 119.9766 51.2552 -70.7523 172.5312 -69.5259 168.4665 51.7501 173.5047 51.4971 -65.2194 -54.0664 67.648 -175.3075 -178.2912 -56.5769 60.4676 67.0397 -171.2459 -54.2014 179.9945 -0.448 0.0135 179.5709 -179.9845 -0.5136 -0.0034 179.4675 179.9902 -0.1476 0.0143 179.8765 -179.9843 -0.3027 -0.0085 179.6731 -0.0197 179.8984 -179.5919 0.3262 -0.0115 179.9616 -179.8785 0.0945 -0.0003 179.8973 -179.5148 0.3829 -0.0003 179.9378 -179.7011 0.2369 179.2312 58.8791 -59.6012 -0.8066 -121.1586 120.361 0.0164 -179.994 -179.9017 0.0878 0.0033 -179.9844 -179.9697 0.0425 -0.0062 -179.9958 -179.904 0.1065 0.0026 179.9904 -179.9355 0.0523 -59.3783 -179.4376 60.5269 60.4718 -59.5876 -179.6231 179.3068 59.2475 -60.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20579 LenP2D= 63749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.63D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00227 0.00307 0.00345 0.00484 0.00553 0.00610 0.00703 0.00766 0.00915 0.01518 0.01598 0.01783 0.02082 0.02144 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.02162 0.02208 0.02222 0.02245 0.02288 0.02297 0.02317 0.02328 0.02345 0.02420 0.02908 0.03355 0.03493 0.03814 0.03855 0.04115 0.04369 0.04506 0.04697 0.04839 0.04895 0.04960 0.05121 0.05336 0.05589 0.05658 0.05698 0.05987 0.06680 0.06849 0.07197 0.07581 0.07811 0.07927 0.08094 0.08223 0.08785 0.09082 0.09487 0.09658 0.09686 0.09958 0.12060 0.12568 0.13182 0.13227 0.15212 0.15614 0.15853 0.15909 0.15971 0.15989 0.15996 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16024 0.16040 0.16125 0.16158 0.17859 0.18296 0.19355 0.19861 0.20671 0.21826 0.21997 0.22003 0.22010 0.22067 0.22117 0.23107 0.23577 0.24886 0.25317 0.25567 0.26742 0.27306 0.27559 0.27920 0.28810 0.28980 0.29088 0.29404 0.30438 0.30713 0.31205 0.33533 0.33730 0.33891 0.33924 0.33982 0.34031 0.34068 0.34084 0.34119 0.34142 0.34222 0.34238 0.34269 0.34280 0.34317 0.34334 0.34365 0.34566 0.34651 0.34961 0.35065 0.35261 0.35264 0.35266 0.35271 0.35274 0.35297 0.35357 0.35384 0.35505 0.35738 0.37251 0.38894 0.41586 0.42503 0.42533 0.43411 0.43898 0.46291 0.46429 0.46503 0.46941 0.48373 0.49260 0.49775 0.50499 0.57441 0.91750 RFO step: Lambda=-8.61229878D-09. 1 2 3 0.00103710 0.00000116 0.00000000 0.00000084 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 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.88542 2.64230 2.36297 2.84085 2.81344 2.79883 2.92290 2.94336 2.09756 2.94123 2.08380 2.09331 2.93048 2.09669 2.08797 2.92063 2.91301 2.92464 2.09897 2.09227 2.93601 2.09124 2.09634 2.09463 2.09354 2.11056 2.08511 2.08884 2.68328 2.67371 2.68084 2.67468 2.66409 2.07104 2.66552 2.07157 2.67070 2.06547 2.67321 2.06501 2.88002 2.67386 2.07094 2.67411 2.07075 2.66901 2.07080 2.66922 2.07135 2.90942 2.09501 2.08922 2.07087 2.07073 2.08412 2.08675 2.08634 2.10433 1.92122 2.02012 1.96999 1.90607 1.95399 1.82893 2.00814 1.88476 1.87164 2.04502 1.93266 1.84682 1.88785 1.86015 1.88395 1.92850 1.91350 1.91408 1.92314 1.91670 1.86694 1.93597 1.86491 1.81775 1.97970 1.93007 1.92761 1.94726 1.89663 1.92545 1.89927 1.92998 1.86279 1.98247 1.89201 1.87771 1.93336 1.90122 1.87324 1.91876 1.91727 1.92920 1.91531 1.91640 1.86625 2.01356 1.92219 1.89202 1.87800 1.87884 1.87421 2.05944 2.15300 2.07070 2.06549 2.14234 2.07474 2.11018 2.07947 2.09352 2.10654 2.08854 2.08804 2.10466 2.10164 2.07675 2.10206 2.08118 2.09989 2.17910 1.91071 2.19332 2.09529 2.09198 2.09588 2.09831 2.08876 2.09611 2.10112 2.08773 2.09429 2.10188 2.08670 2.09461 1.96707 1.86811 1.89563 1.92962 1.95016 1.84755 2.08436 2.09942 2.09941 2.08282 2.09929 2.10107 1.93234 1.92634 1.93927 1.89772 1.87556 1.89110 -1.09992 1.06596 3.10659 0.10810 -3.02252 3.03143 -1.00706 1.01587 -0.99206 1.25264 -3.00762 1.00921 -3.11705 -1.09649 -1.27725 0.87967 2.90023 -1.03677 1.09295 3.13878 1.19905 -2.95442 -0.90858 -2.78368 1.32342 -0.71367 1.28524 -0.89085 -2.92794 -0.80424 -2.98034 1.26576 0.97635 -1.14661 3.09163 -3.11720 1.04303 -1.00191 -1.02047 3.13976 1.09481 -1.16330 3.02097 0.84441 1.03513 -1.06379 3.04284 3.05704 0.95812 -1.21843 -0.92609 1.16799 -3.07860 1.19116 -2.99794 -0.96135 -3.03982 -0.94574 1.09085 1.08735 -2.04333 -3.05708 0.09542 -0.87919 2.27331 -2.96908 0.21053 1.23342 -1.87016 -0.97250 2.20710 0.90689 -1.20249 3.02534 -1.18564 2.98816 0.93281 3.05682 0.94744 -1.10792 -0.96196 1.14861 -3.08805 -3.09616 -0.98560 1.06093 1.13045 -3.04217 -0.99564 -3.12762 0.01935 0.00359 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-0.00001 0.00007 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00006 0.00006 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00008 0.00001 0.00010 0.00004 0.00013 0.00034 0.00046 0.00026 0.00038 0.00025 0.00038 -0.00005 -0.00005 -0.00003 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00003 0.00004 0.00015 0.00016 0.00004 0.00004 -0.00015 -0.00020 -0.00003 -0.00008 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00004 -0.00240 -0.00264 -0.00250 -0.00248 -0.00271 -0.00257 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00041 -0.00041 -0.00046 -0.00021 -0.00021 -0.00026 -0.00027 -0.00027 -0.00031 2.88538 2.64236 2.36293 2.84082 2.81345 2.79884 2.92287 2.94335 2.09756 2.94124 2.08380 2.09330 2.93047 2.09668 2.08797 2.92062 2.91301 2.92464 2.09896 2.09227 2.93601 2.09124 2.09634 2.09462 2.09354 2.11055 2.08510 2.08883 2.68330 2.67369 2.68082 2.67469 2.66408 2.07104 2.66552 2.07158 2.67070 2.06548 2.67318 2.06502 2.88003 2.67387 2.07094 2.67410 2.07075 2.66900 2.07080 2.66923 2.07135 2.90940 2.09499 2.08925 2.07087 2.07073 2.08412 2.08675 2.08633 2.10434 1.92121 2.02017 1.96998 1.90608 1.95399 1.82891 2.00816 1.88476 1.87163 2.04508 1.93265 1.84682 1.88781 1.86015 1.88394 1.92849 1.91348 1.91410 1.92315 1.91670 1.86694 1.93604 1.86482 1.81773 1.97967 1.93008 1.92766 1.94728 1.89663 1.92543 1.89928 1.92997 1.86279 1.98245 1.89202 1.87771 1.93336 1.90122 1.87325 1.91877 1.91727 1.92918 1.91530 1.91641 1.86625 2.01355 1.92218 1.89202 1.87799 1.87885 1.87423 2.05944 2.15300 2.07070 2.06554 2.14230 2.07473 2.11019 2.07945 2.09354 2.10655 2.08853 2.08805 2.10467 2.10162 2.07676 2.10206 2.08116 2.09991 2.17910 1.91065 2.19338 2.09529 2.09197 2.09589 2.09830 2.08875 2.09612 2.10112 2.08772 2.09429 2.10188 2.08670 2.09461 1.96714 1.86816 1.89550 1.92975 1.95012 1.84746 2.08435 2.09943 2.09940 2.08281 2.09930 2.10106 1.93235 1.92634 1.93928 1.89771 1.87551 1.89113 -1.09985 1.06598 3.10663 0.10804 -3.02266 3.03134 -1.00711 1.01579 -0.99214 1.25260 -3.00769 1.00924 -3.11702 -1.09645 -1.27727 0.87966 2.90024 -1.03702 1.09269 3.13853 1.19881 -2.95467 -0.90882 -2.78353 1.32358 -0.71349 1.28536 -0.89071 -2.92778 -0.80412 -2.98019 1.26593 0.97636 -1.14658 3.09166 -3.11715 1.04309 -1.00185 -1.02043 3.13981 1.09487 -1.16330 3.02104 0.84443 1.03512 -1.06372 3.04285 3.05700 0.95815 -1.21846 -0.92605 1.16805 -3.07854 1.19117 -2.99791 -0.96132 -3.03981 -0.94570 1.09088 1.08734 -2.04325 -3.05707 0.09552 -0.87916 2.27343 -2.96873 0.21099 1.23368 -1.86978 -0.97225 2.20748 0.90685 -1.20254 3.02530 -1.18570 2.98811 0.93276 3.05676 0.94738 -1.10797 -0.96194 1.14863 -3.08802 -3.09615 -0.98559 1.06095 1.13045 -3.04217 -0.99563 -3.12757 0.01938 0.00355 -3.13268 3.13644 0.01277 0.00591 -3.11775 -3.09992 0.05384 0.00505 -3.12437 3.10377 -0.04864 0.00050 3.13128 -0.00975 3.14018 3.12644 -0.00682 -0.00542 3.14131 3.12401 -0.01246 -0.00924 -3.14012 3.11468 -0.01620 -0.00572 3.13630 -3.13638 0.00564 -2.87512 1.28274 -0.70459 0.27748 -1.84785 2.44801 0.00640 -3.13563 3.13964 -0.00239 0.00017 -3.13708 3.13661 -0.00064 0.00300 -3.13815 3.13384 -0.00731 0.00536 -3.14057 -3.13667 0.00059 -0.96663 -3.06872 1.11610 1.12346 -0.97863 -3.07700 -3.10683 1.07427 -1.02410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.009107 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.664373e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 7 18 18 4 9 11 5 6 27 7 28 29 8 30 31 12 13 10 32 33 10 34 35 36 37 38 39 40 14 16 15 17 19 41 20 42 21 43 22 44 23 24 45 25 46 24 47 25 48 26 49 50 51 52 53 54 55 1.5269 1.3982 1.2504 1.5033 1.4888 1.4811 1.5467 1.5576 1.11 1.5564 1.1027 1.1077 1.5507 1.1095 1.1049 1.5455 1.5415 1.5477 1.1107 1.1072 1.5537 1.1066 1.1093 1.1084 1.1079 1.1169 1.1034 1.1054 1.4199 1.4149 1.4186 1.4154 1.4098 1.0959 1.4105 1.0962 1.4133 1.093 1.4146 1.0928 1.524 1.4149 1.0959 1.4151 1.0958 1.4124 1.0958 1.4125 1.0961 1.5396 1.1086 1.1056 1.0959 1.0958 1.1029 1.1043 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 28 4 4 4 8 8 30 1 1 1 5 5 12 6 6 6 10 10 32 3 3 3 10 10 34 8 8 8 9 9 36 3 3 3 38 38 39 7 7 14 7 7 15 12 12 19 13 13 20 12 12 21 13 13 22 1 1 2 14 14 24 15 15 25 16 16 24 17 17 25 18 18 18 26 26 49 19 19 21 20 20 22 23 23 23 53 53 54 1 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 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 9 11 11 5 6 27 6 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 13 12 13 13 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 14 16 16 15 17 17 19 41 41 20 42 42 21 43 43 22 44 44 2 23 23 24 45 45 25 46 46 24 47 47 25 48 48 26 49 50 49 50 50 21 51 51 22 52 52 53 54 55 54 55 55 120.5693 110.078 115.7444 112.8723 109.2097 111.9555 104.7899 115.0581 107.989 107.2372 117.1708 110.7333 105.815 108.166 106.5786 107.9426 110.4947 109.6356 109.6685 110.188 109.8186 106.9679 110.9226 106.8515 104.1494 113.4287 110.5851 110.4438 111.5697 108.6692 110.32 108.8202 110.5799 106.7301 113.5872 108.404 107.5848 110.7731 108.9321 107.329 109.9366 109.8516 110.5351 109.7391 109.8018 106.9284 115.3683 110.1336 108.405 107.6013 107.6497 107.3843 117.997 123.3575 118.6426 118.3441 122.7469 118.8739 120.9043 119.1449 119.9501 120.6959 119.6646 119.6359 120.5883 120.4149 118.9889 120.4391 119.2431 120.315 124.8535 109.4754 125.6678 120.0513 119.8617 120.0853 120.2241 119.6773 120.098 120.385 119.6181 119.994 120.4288 119.559 120.0122 112.7048 107.035 108.6115 110.5591 111.7362 105.8569 119.425 120.2879 120.2871 119.3367 120.2805 120.3823 110.7147 110.3713 111.1122 108.7311 107.4616 108.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 18 18 18 7 7 9 9 9 11 11 11 4 4 4 11 11 11 4 4 4 9 9 9 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 5 5 13 13 1 1 5 5 12 12 6 6 6 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 1 1 1 2 2 2 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 18 49 49 49 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 18 18 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 12 13 2 23 5 6 27 5 6 27 10 34 35 10 34 35 38 39 40 38 39 40 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 1 12 13 1 12 13 1 12 13 10 32 33 10 32 33 10 32 33 14 16 14 16 14 16 15 17 15 17 15 17 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 24 45 24 45 25 46 25 46 24 47 24 47 25 48 25 48 26 49 50 26 49 50 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 52 53 54 55 53 54 55 53 54 -63.0208 61.0749 177.9945 6.1939 -173.1778 173.6881 -57.7001 58.2051 -56.8408 71.7711 -172.3238 57.8233 -178.594 -62.8244 -73.1812 50.4015 166.1711 -59.4027 62.6213 179.8389 68.7004 -169.2756 -52.058 -159.4929 75.8262 -40.8904 73.639 -51.0419 -167.7584 -46.0798 -170.7607 72.5228 55.9407 -65.6958 177.1376 -178.6023 59.7613 -57.4054 -58.4689 179.8947 62.7281 -66.6521 173.0887 48.3813 59.3085 -60.9507 174.3418 175.1556 54.8964 -69.811 -53.0612 66.9209 -176.3909 68.2483 -171.7696 -55.0813 -174.169 -54.1869 62.5013 62.3005 -117.0744 -175.1578 5.4673 -50.3741 130.251 -170.1156 12.0623 70.6699 -107.1522 -55.7201 126.4577 51.961 -68.8977 173.3392 -67.9321 171.2092 53.4461 175.1429 54.2842 -63.4789 -55.1161 65.8103 -176.932 -177.3971 -56.4707 60.787 64.7699 -174.3037 -57.0461 -179.1996 1.1085 0.2054 -179.4864 179.7084 0.7348 0.3373 -178.6362 -177.6212 3.0758 0.287 -179.0159 177.8414 -2.7752 0.0303 179.4137 -0.5591 179.9184 179.1302 -0.3923 -0.3096 179.984 178.9935 -0.7129 -0.5292 -179.9151 178.4588 -0.9271 -0.3276 179.6973 -179.7042 0.3206 -164.5944 73.6471 -40.2269 16.0402 -105.7183 140.4077 0.3659 -179.6579 179.8874 -0.1364 0.0111 -179.7412 179.7163 -0.036 0.173 -179.8032 179.5566 -0.4196 0.3054 -179.9426 -179.7196 0.0325 -55.3603 -175.8012 63.9738 64.3816 -56.0593 -176.2843 -177.993 61.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 0.5500 0.5077 1.5742 1.7431 -149.2602 -153.7333 -146.7507 -2.7727 2.5751 -0.0758 0.6546 -3.8186 3.1640 -2.7727 2.5751 -0.0758 -65.4722 82.4619 5.9370 -4.8870 -15.1683 -6.2385 -29.6667 -4.6144 13.6636 5.6444 -5635.6762 -3761.4890 -1848.4930 116.2308 -25.9536 -33.1601 4.7402 51.7049 69.2762 -1700.2586 -1275.3218 -900.5455 52.9011 34.7929 13.2907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:26,11,23,24,25,19,21,20,22,8,10,14,16,15,17,6,9,5,12,13,4,18,7,3,2,1/E:(4,5)(6,7,8,9)(12,13,14,15)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3,22.3,25.1/rA:55OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s3;s8s9;s3;s7;s7;s12;s13;s12;s13;s1s2;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2324841 0.1669968 0.1390642 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= 302 302 303 305 305 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20352 LenP2D= 62514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 302 302 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1096.97912823270 -1097.16727256964 -0.188144336932 -1097.31844284215 -0.151170272511 -1096.12763290927 1.190809932879 -1097.39658270710 -1.268949797828 -1097.51277764956 -0.116194942468 -1097.51820058030 -0.005422930732 -1097.51901854217 -0.000817961878 -1097.51914851280 -0.000129970624 -1097.51916326924 -0.000014756446 -1097.51926141931 -0.000098150063 -1097.51927282552 -0.000011406213 -1097.51926800758 0.000004817937 -1097.51927369501 -0.000005687432 -1097.51927389408 -0.000000199066 -1097.51927389823 -0.000000004151 -1097.51927389873 -0.000000000502 -1097.51927389881 -0.000000000074 -1097.51927389880 0.000000000006 -1097.51927390 19 1.093798823411e+03 -7.550167260393e+03 2.861185340290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. 2.16399698e-01 1.99726229e-01 6.19355370e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012330898 0.007505224 0.026875861 -0.009987317 -0.023304911 -0.029672660 -0.001330497 -0.000548521 -0.010719665 -0.007895796 0.003965304 0.012868354 0.006587160 0.018940230 -0.022513125 0.022279763 0.009082740 0.011389377 0.001721722 0.005531311 -0.032783769 0.010377208 -0.002376747 -0.007183773 0.003857923 0.008093881 0.000076261 0.009589002 -0.000822926 0.003993703 -0.002325237 -0.001976151 -0.008595529 0.051034421 0.016074963 -0.000592897 0.001408512 -0.059312039 -0.001093350 -0.021753274 0.001990302 0.015342416 -0.005561128 0.019926544 -0.017449452 -0.018574387 -0.008556403 -0.027044835 0.007646783 0.014614780 0.025994016 0.009208884 -0.010483246 0.044399054 -0.009937882 0.001070453 0.009579381 -0.003081701 0.007574623 -0.010261550 -0.003706201 -0.003680178 -0.010886708 0.002967112 0.006993006 0.010509555 -0.003754887 -0.007600033 -0.000353541 -0.012721653 -0.003879190 -0.004038707 0.000972304 0.013877543 0.004587422 -0.000237122 -0.006901607 -0.000691256 0.000635198 0.008182366 0.003209392 -0.006750756 -0.005629619 0.004061012 -0.001733525 0.004953755 -0.003322505 -0.003392528 -0.007980152 -0.000918550 -0.013936004 -0.002128392 -0.000639534 -0.000882520 0.007731995 0.002264287 0.001920437 -0.003184917 0.006766647 0.000812542 -0.002927206 -0.006992063 -0.002244368 0.007782498 0.002753481 0.001235217 -0.007607114 -0.001937569 0.008300219 0.002247237 0.000134699 0.001354149 -0.012637679 0.005908628 -0.006696374 -0.001268820 -0.000821305 0.005954172 0.002140215 -0.002198649 0.004521047 0.003575383 0.004757508 -0.002348902 -0.005095775 -0.004640301 0.008414483 -0.000082923 0.001310987 -0.000190857 -0.008662532 -0.000284249 -0.005452733 0.000923319 0.004195187 -0.001644070 0.004532463 -0.004550749 -0.001524729 -0.002971668 -0.005921836 0.001918914 0.002450265 0.006087379 -0.001358404 0.006286839 0.006031115 0.004792950 0.007183156 0.003733406 -0.006510810 -0.001767758 -0.001621459 0.000143823 0.006648342 0.001313577 -0.004241044 -0.002540310 -0.002169399 0.001692705 -0.003044998 0.005916026 0.002758951 -0.002906919 -0.004159743 0.059312039 0.011349861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.56498701976 -1097.56492803291 0.000058986850 -1097.56521967166 -0.000291638754 -1097.56522739874 -0.000007727081 -1097.56522288060 0.000004518141 -1097.56522800700 -0.000005126401 -1097.56522820295 -0.000000195950 -1097.56522820349 -0.000000000540 -1097.56522820378 -0.000000000286 -1097.56522820377 0.000000000005 -1097.56522820 10 1.091823631020e+03 -7.403036707076e+03 2.788897927436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798408 -18.755166 -13.975226 -10.023905 -9.981786 -9.916957 -9.915814 -9.915449 -9.912471 -9.906349 -9.906209 -9.906089 -9.905706 -9.905557 -9.904534 -9.904238 -9.904092 -9.903285 -9.902248 -9.902084 -9.900527 -9.891016 -9.886899 -9.885141 -9.882562 -9.879076 -0.998019 -0.925936 -0.828084 -0.787288 -0.772357 -0.735105 -0.705591 -0.703495 -0.685544 -0.675580 -0.673002 -0.670322 -0.640587 -0.621432 -0.604628 -0.577240 -0.552483 -0.548688 -0.542773 -0.537980 -0.525424 -0.517854 -0.485727 -0.479061 -0.468826 -0.451369 -0.438563 -0.427490 -0.420026 -0.417157 -0.410333 -0.404203 -0.398534 -0.394836 -0.391108 -0.388517 -0.381844 -0.376221 -0.374411 -0.371598 -0.369542 -0.357325 -0.355851 -0.353237 -0.342448 -0.335920 -0.325344 -0.324398 -0.322371 -0.319757 -0.313466 -0.310521 -0.307010 -0.303792 -0.302198 -0.298600 -0.294072 -0.289285 -0.284228 -0.275060 -0.270268 -0.264283 -0.250500 -0.230121 -0.225817 -0.224881 -0.218216 -0.211016 -0.146265 -0.047251 -0.043478 -0.039442 -0.036112 -0.030727 0.049855 0.073585 0.086039 0.087301 0.090209 0.093846 0.096961 0.100680 0.105305 0.111553 0.116363 0.118992 0.125032 0.126632 0.130633 0.133745 0.134736 0.139945 0.140883 0.145108 0.149237 0.151639 0.153343 0.155328 0.163423 0.164861 0.171451 0.174625 0.177907 0.182316 0.185432 0.188467 0.192360 0.194345 0.197174 0.201803 0.204244 0.206569 0.209738 0.213407 0.219815 0.222563 0.223976 0.228881 0.234557 0.241574 0.245870 0.252596 0.254175 0.262025 0.265837 0.268499 0.273451 0.278635 0.279576 0.283156 0.285906 0.289696 0.294123 0.299782 0.302906 0.308286 0.312860 0.317580 0.321952 0.333752 0.342145 0.344988 0.348711 0.353697 0.355102 0.358074 0.363771 0.368768 0.373304 0.376846 0.378989 0.379504 0.388382 0.393513 0.399060 0.403376 0.405898 0.413619 0.418305 0.425334 0.426846 0.428332 0.431100 0.432684 0.443714 0.448911 0.453218 0.456242 0.461894 0.467388 0.478820 0.482888 0.484792 0.491011 0.496905 0.497664 0.510264 0.521877 0.534190 0.542464 0.558291 0.567075 0.576417 0.590245 0.598235 0.603629 0.610178 0.616457 0.626144 0.631023 0.638878 0.644377 0.650102 0.661160 0.675822 0.681266 0.703439 0.706616 0.709196 0.722170 0.740767 0.760968 0.777847 0.785142 0.797348 0.847380 0.858369 0.869195 0.884268 0.892310 0.900724 0.908585 0.917103 0.918708 0.926243 0.935090 0.938441 0.955272 0.968580 0.972006 0.983282 0.989667 0.998031 1.003362 1.018429 1.027289 1.043324 1.047886 1.052222 1.071472 1.074368 1.087106 1.091812 1.099353 1.117237 1.119584 1.123901 1.127714 1.138582 1.148234 1.156956 1.158879 1.177327 1.191546 1.194878 1.221212 1.227780 1.236750 1.249139 1.257970 1.288717 1.303484 1.328404 1.334042 1.368987 1.374889 1.397747 1.416536 1.446814 1.497063 1.521608 1.534196 1.570710 1.617384 1.741581 1.859310 22.320452 22.393982 22.402935 22.504008 22.553645 22.562091 22.563486 22.574940 22.582471 22.588411 22.615099 22.636310 22.648842 22.657492 22.667502 22.683759 22.688325 22.692454 22.700440 22.731249 22.750991 22.785287 22.791317 31.573745 41.563051 41.600516 29.114614 29.116382 22.049197 15.957226 15.958849 15.953848 15.958427 15.954070 15.956386 15.958333 15.955570 15.955359 15.956357 15.955772 15.955538 15.955404 15.954233 15.954125 15.954110 15.954268 15.957506 15.954572 15.957659 15.958312 15.958084 15.957105 2.478706 2.778666 1.661418 1.512620 1.493837 1.528173 1.464115 1.428484 1.471452 1.599409 1.609723 1.636604 1.566237 1.490154 1.501600 1.492860 1.439467 1.414834 1.464069 1.506858 1.503298 1.605633 1.240343 1.327034 1.042659 1.307695 1.369685 1.173629 1.098278 1.208610 1.385461 1.549532 1.274117 1.401472 1.305622 1.319279 1.265968 1.230475 1.330869 1.230422 1.206122 1.254890 1.358041 1.179132 1.165480 1.397524 1.150012 1.260335 1.180574 1.154197 1.257214 1.343542 1.427862 1.303835 1.274039 1.407812 1.358280 1.409490 1.393092 1.558900 1.363528 1.515829 1.953659 1.565734 1.285922 1.172574 1.649091 1.640215 1.744215 1.723487 1.648747 1.380514 1.777262 1.460639 2.114492 1.184344 1.207913 1.200123 1.219326 1.448148 1.439461 1.201819 1.222685 1.187613 1.311865 1.403219 1.222148 1.309892 1.168869 1.185080 1.192359 1.182481 1.165438 1.274846 1.366751 1.180681 1.511996 1.263457 1.129371 1.677787 1.350762 1.297742 1.343501 1.448359 1.252553 1.165337 1.289431 1.397431 1.448292 1.380147 1.417888 1.305022 1.268932 1.353933 1.245008 1.385843 1.375381 1.207413 1.286306 1.310783 1.419209 1.474374 1.512692 1.370340 1.436763 1.342830 1.458260 1.357644 1.351458 1.349070 1.703228 1.541037 1.480507 1.602320 1.541865 1.465734 1.514785 1.571232 1.442007 1.608656 1.605006 1.559828 1.751602 1.880861 1.759810 1.834198 1.622301 1.667199 1.550293 1.926460 2.031518 1.940706 2.266327 1.781743 1.801541 2.099229 1.891161 1.771880 2.042167 2.118273 2.067194 1.902891 2.022870 2.012998 1.907587 2.201929 2.106017 2.117085 2.069593 1.934928 2.160057 2.023288 2.202898 2.160747 2.265854 2.095553 2.272117 2.422925 1.992008 1.986173 2.091225 1.898927 1.881674 2.001925 1.864982 2.202958 2.316808 2.519337 2.843447 2.633590 2.216922 2.038118 2.150106 2.033208 2.085139 1.933753 2.275990 2.183001 2.646065 2.685858 2.627166 2.248415 2.448642 2.279077 2.415231 2.588536 2.785265 2.814317 2.769843 2.921846 2.907811 2.843552 2.799330 2.846534 2.909776 2.748557 2.928795 2.753769 2.961557 2.914812 2.884581 2.886764 2.962652 2.981465 2.802251 2.968210 2.963700 2.773383 3.017054 2.753316 2.931083 2.717476 2.762026 2.719809 2.717779 2.652142 2.666635 2.637513 2.617385 2.717667 2.759083 2.686524 2.789246 2.777873 2.786582 2.702013 2.770889 2.713568 2.870793 2.940533 2.748851 2.990131 2.810106 2.855355 2.841025 2.885292 3.087287 2.868615 2.883386 3.074874 3.016541 3.159399 3.759709 3.549771 5.164963 5.511322 57.407908 57.406444 57.404910 57.414759 57.410842 57.406664 57.405293 57.404513 57.403126 57.397062 57.413730 57.401751 57.382413 57.397020 57.396538 57.395546 57.386692 57.391426 57.398977 57.389670 57.394215 57.382113 57.382854 80.070420 105.842682 105.841400 1.091823631020D+03 PT20450.400S 2017-07-12T19:46:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|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 1.13228 0.85928 0.93600 0.93422 1.26112 1.03375 1.17077 0.46050 0.15342 0.34641 1.13246 0.85916 0.97163 0.85651 1.02279 1.25161 1.13280 0.35957 0.37152 0.24340 1.15934 0.83086 0.82823 0.75449 0.92718 1.03006 1.07328 0.06931 0.12139 0.24432 1.17430 0.81391 0.72357 0.59519 0.84536 0.93431 0.83025 -0.00615 0.17398 -0.02186 1.17418 0.81398 0.71170 0.71355 0.85845 0.95476 0.88784 0.10821 0.24359 0.20880 1.17419 0.81414 0.72041 0.61686 0.89824 0.90135 0.90214 0.06841 0.18406 0.14907 1.17440 0.81354 0.73313 0.62282 0.90989 0.86395 0.76382 -0.00122 0.00500 -0.01658 1.17425 0.81416 0.72086 0.62863 0.87441 0.91494 0.88933 0.08557 0.21369 0.16285 1.17429 0.81416 0.73290 0.62751 0.82166 0.92275 0.90530 0.11019 0.19668 0.17189 1.17424 0.81425 0.72470 0.58857 0.89870 0.91178 0.87414 0.15817 0.19097 0.05491 1.17421 0.81427 0.73169 0.70570 0.95367 0.83349 0.92127 0.23998 0.11687 0.20549 1.17429 0.81370 0.75276 0.38486 0.89497 0.81346 0.92622 -0.11972 0.11240 -0.18791 1.17430 0.81373 0.75199 0.41017 0.80211 0.89792 0.93265 0.18233 -0.15291 -0.20337 1.17429 0.81395 0.74992 0.52887 0.92875 0.80085 0.92952 0.01361 0.22351 0.23501 1.17429 0.81396 0.75087 0.52778 0.78977 0.93317 0.93482 0.21677 0.02657 0.22420 1.17430 0.81392 0.75256 0.53968 0.94436 0.78626 0.92385 0.03363 0.19515 0.19285 1.17429 0.81395 0.74864 0.54295 0.78470 0.94353 0.92966 0.23239 0.07413 0.19120 1.17453 0.81379 0.80582 0.22598 0.74317 0.81467 0.91875 0.12662 0.03337 0.03188 1.17437 0.81408 0.75433 0.52171 0.93353 0.78350 0.90993 0.08516 0.20082 0.06664 1.17437 0.81406 0.75475 0.52459 0.77091 0.93597 0.91904 0.22644 0.06845 0.06523 1.17436 0.81403 0.75262 0.53455 0.92505 0.78524 0.91845 -0.00457 0.23549 0.14953 1.17438 0.81406 0.75410 0.51922 0.77052 0.92938 0.92546 0.23528 -0.02212 0.14138 1.17418 0.81415 0.72501 0.63931 0.93606 0.89119 0.88530 0.20634 0.07930 0.17926 1.17438 0.81411 0.75526 0.52488 0.93896 0.78728 0.90070 0.13231 0.20738 0.00964 1.17437 0.81411 0.75481 0.52483 0.77645 0.94517 0.90609 0.21835 0.13710 0.00120 1.17420 0.81438 0.72583 0.67076 0.93702 0.85987 0.93163 0.23918 0.11832 0.20015 0.52278 0.22875 0.51627 0.18231 0.51592 0.24918 0.52283 0.26696 0.52186 0.22396 0.51889 0.28047 0.52103 0.26718 0.52078 0.26056 0.52038 0.26240 0.52025 0.26865 0.51866 0.28264 0.52140 0.27511 0.51962 0.23861 0.51674 0.25878 0.51992 0.21916 0.51979 0.22522 0.52445 0.21146 0.51848 0.20755 0.52131 0.25061 0.52079 0.24702 0.52174 0.24974 0.52153 0.24708 0.51243 0.24934 0.51445 0.23493 0.52081 0.24910 0.52049 0.24732 0.51254 0.25550 0.51518 0.26904 0.51298 0.26264 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287747 -0.201440 -0.038471 -0.062867 -0.675057 -0.428858 0.131258 -0.478693 -0.477317 -0.390424 -0.696645 0.434954 0.391067 -0.398275 -0.392192 -0.356560 -0.435436 0.311428 -0.244074 -0.253819 -0.284759 -0.241653 -0.530100 -0.244894 -0.252503 -0.671336 0.248467 0.301418 0.234901 0.210210 0.254181 0.200637 0.211784 0.218658 0.217222 0.211103 0.198704 0.203492 0.241767 0.224477 0.260913 0.254983 0.264093 0.273973 0.228084 0.232190 0.228524 0.231393 0.238223 0.250617 0.230085 0.232195 0.231957 0.215779 0.224382 0.00000 -9.91696 -9.91581 -9.91545 -9.91247 -9.90635 -9.90621 -9.90609 -9.90571 -9.90556 -9.90453 -9.90424 -9.90409 -9.90328 -9.90225 -9.90208 -9.90053 -9.89102 -9.88690 -9.88514 -9.88256 -9.87908 -0.99802 -0.92594 -0.82808 -0.78729 -0.77236 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0.25260 0.25417 0.26203 0.26584 0.26850 0.27345 0.27864 0.27958 0.28316 0.28591 0.28970 0.29412 0.29978 0.30291 0.30829 0.31286 0.31758 0.32195 0.33375 0.34214 0.34499 0.34871 0.35370 0.35510 0.35807 0.36377 0.36877 0.37330 0.37685 0.37899 0.37950 0.38838 0.39351 0.39906 0.40338 0.40590 0.41362 0.41830 0.42533 0.42685 0.42833 0.43110 0.43268 0.44371 0.44891 0.45322 0.45624 0.46189 0.46739 0.47882 0.48289 0.48479 0.49101 0.49691 0.49766 0.51026 0.52188 0.53419 0.54246 0.55829 0.56708 0.57642 0.59025 0.59823 0.60363 0.61018 0.61646 0.62614 0.63102 0.63888 0.64438 0.65010 0.66116 0.67582 0.68127 0.70344 0.70662 0.70920 0.72217 0.74077 0.76097 0.77785 0.78514 0.79735 0.84738 0.85837 0.86919 0.88427 0.89231 0.90072 0.90859 0.91710 0.91871 0.92624 0.93509 0.93844 0.95527 0.96858 0.97201 0.98328 0.98967 0.99803 1.00336 1.01843 1.02729 1.04332 1.04789 1.05222 1.07147 1.07437 1.08711 1.09181 1.09935 1.11724 1.11958 1.12390 1.12771 1.13858 1.14823 1.15696 1.15888 1.17733 1.19155 1.19488 1.22121 1.22778 1.23675 1.24914 1.25797 1.28872 1.30348 1.32840 1.33404 1.36899 1.37489 1.39775 1.41654 1.44681 1.49706 1.52161 1.53420 1.57071 1.61738 1.74158 1.85931 22.32045 22.39398 22.40294 22.50401 22.55365 22.56209 22.56349 22.57494 22.58247 22.58841 22.61510 22.63631 22.64884 22.65749 22.66750 22.68376 22.68833 22.69245 22.70044 22.73125 22.75099 22.78529 22.79132 31.57375 41.56305 41.60052 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|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 1.13239 0.85923 0.94197 0.94139 1.25202 1.03197 1.12959 0.47990 0.19330 0.36168 1.13252 0.85914 0.97418 0.86620 1.01167 1.21940 1.14914 0.37907 0.37038 0.27443 1.15942 0.83085 0.83077 0.75768 0.95853 1.03301 1.01075 0.13977 0.15543 0.19027 1.17438 0.81393 0.72449 0.61249 0.83981 0.92752 0.81239 -0.01551 0.16561 -0.01563 1.17423 0.81401 0.71435 0.72150 0.85476 0.94495 0.88267 0.08956 0.20495 0.16978 1.17428 0.81420 0.72063 0.63194 0.87657 0.89199 0.89468 0.08515 0.16451 0.17168 1.17453 0.81349 0.73572 0.66154 0.91145 0.83369 0.74132 -0.00042 0.03243 -0.01876 1.17431 0.81422 0.72154 0.63801 0.86331 0.90807 0.87902 0.08972 0.19676 0.14393 1.17435 0.81417 0.73257 0.63241 0.81227 0.89791 0.91199 0.10695 0.17294 0.19291 1.17430 0.81428 0.72372 0.60952 0.88709 0.90572 0.86320 0.14942 0.18395 0.07173 1.17427 0.81432 0.73103 0.70747 0.94624 0.84213 0.89190 0.23023 0.13695 0.19091 1.17438 0.81384 0.74945 0.43835 0.88412 0.81348 0.88956 -0.14323 0.10109 -0.13088 1.17439 0.81384 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0.89626 0.22256 0.12699 0.00921 1.17424 0.81441 0.72511 0.68203 0.92869 0.85188 0.92820 0.22944 0.12198 0.20647 0.51658 0.24747 0.51087 0.22013 0.50875 0.26601 0.51349 0.28574 0.51506 0.26618 0.51287 0.29373 0.51556 0.27435 0.51697 0.27461 0.51548 0.27066 0.51477 0.27839 0.51323 0.29246 0.51204 0.29357 0.51631 0.24151 0.51319 0.26673 0.51521 0.23090 0.51554 0.24027 0.51931 0.22982 0.51374 0.21882 0.51624 0.25917 0.51607 0.25801 0.51622 0.25945 0.51633 0.25912 0.50604 0.25138 0.50820 0.25708 0.51596 0.25647 0.51590 0.25693 0.50815 0.25234 0.51074 0.27514 0.50976 0.26922 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323428 -0.236138 -0.066476 -0.039474 -0.570763 -0.425618 0.114997 -0.428871 -0.448462 -0.382921 -0.665443 0.409852 0.329044 -0.360176 -0.369994 -0.379519 -0.410479 0.303954 -0.240904 -0.241357 -0.249230 -0.225614 -0.495784 -0.242613 -0.247911 -0.662432 0.235957 0.269003 0.225231 0.200765 0.218764 0.193403 0.210092 0.208426 0.213862 0.206848 0.194313 0.194390 0.242183 0.220074 0.253887 0.244188 0.250874 0.267440 0.224584 0.225927 0.224328 0.224542 0.242585 0.234719 0.227577 0.227165 0.239508 0.214113 0.221013 0.00000 1.09773392e-01 2.67905318e-01 5.30759221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2790 0.6809 1.3491 1.5367 -146.7490 -155.6711 -145.2520 -1.5244 1.8839 0.1411 2.4750 -6.4471 3.9720 -1.5244 1.8839 0.1411 -74.5931 99.0608 7.8490 -6.7110 -5.2990 -15.4583 -25.9119 -10.5809 16.5317 3.9589 -5879.4385 -3779.9020 -2270.9931 -44.2003 48.1445 -152.7841 76.6202 79.4222 128.9762 -1757.5641 -1391.1847 -957.4442 77.7621 47.4857 -3.8404 0 -1097.5652282 7.717E-9 6.17E-6 1.8401221,-4.7932335,2.9531114,-1.1333539,1.4006042,0.1048842 C01 [X(C23H29N1O2)] 0.1097734 0.2679053 0.5307592 @ -0.000012354 0.000025059 -0.000009278 0.000002364 0.000013077 0.000020587 -0.000011562 -0.000004208 0.000011347 0.000004224 -0.000009829 -0.000010971 -0.000001347 0.000017679 -0.000003154 -0.000001115 0.000006021 0.000001659 0.000008958 -0.000003233 0.000003092 0.000001634 0.000005601 -0.000006159 0.000005858 0.000002375 -0.000007582 0.000000008 -0.000004224 -0.000000251 0.000002474 -0.000009692 -0.000009788 0.000008120 -0.000004980 -0.000003926 -0.000008659 0.000005095 -0.000008736 -0.000014897 -0.000000763 0.000002645 0.000002693 -0.000004236 0.000005927 -0.000001263 -0.000000398 0.000009231 0.000007134 0.000015559 0.000000501 -0.000008599 -0.000027459 -0.000006730 0.000005511 0.000000939 0.000005518 0.000003871 0.000004804 0.000001370 -0.000006467 -0.000000468 0.000006798 0.000001371 -0.000010691 -0.000005412 0.000010146 -0.000013446 -0.000004037 -0.000000502 -0.000001784 -0.000001463 -0.000000973 0.000004416 -0.000009279 0.000000247 0.000005110 0.000015434 0.000001592 -0.000002176 -0.000000900 -0.000002797 -0.000001200 0.000003072 0.000002528 -0.000006060 0.000000750 -0.000000693 0.000003168 0.000000015 0.000005584 -0.000001378 -0.000002659 0.000000587 -0.000003092 -0.000003435 0.000001380 -0.000000315 -0.000001671 -0.000001283 -0.000003249 0.000000196 -0.000000832 -0.000002860 -0.000003017 -0.000002129 0.000001898 0.000000023 -0.000000685 -0.000001640 -0.000000971 -0.000001221 0.000000269 -0.000001322 0.000000076 -0.000003261 0.000004219 -0.000003283 -0.000003092 0.000001317 0.000002896 -0.000000204 0.000000418 -0.000002444 -0.000002265 -0.000001253 0.000003168 -0.000002781 0.000002959 -0.000002332 -0.000001361 0.000000584 0.000001628 0.000001511 0.000002217 -0.000000161 -0.000002983 -0.000004466 -0.000000836 -0.000001915 0.000003350 0.000001562 0.000002407 -0.000003837 -0.000002098 0.000010546 0.000003124 -0.000002332 0.000005187 -0.000001855 0.000000698 -0.000001432 0.000002670 0.000002023 -0.000000231 -0.000004112 0.000000396 0.000003413 0.000002918 0.000001053 0.000002225 0.000000352 0.000001080 0.000000547 0.000003974 322.25159999999977 AuxInfo=1/0/N:26,11,23,24,25,19,21,20,22,8,10,14,16,15,17,6,9,5,12,13,4,18,7,3,2,1/E:(4,5)(6,7,8,9)(12,13,14,15)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3,22.3,25.1/rA:55OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s3;s8s9;s3;s7;s7;s12;s13;s12;s13;s1s2;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000134675 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:26,11,23,24,25,19,21,20,22,8,10,14,16,15,17,6,9,5,12,13,4,18,7,3,2,1/E:(4,5)(6,7,8,9)(12,13,14,15)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3,22.3,25.1/rA:55OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s3;s8s9;s3;s7;s7;s12;s13;s12;s13;s1s2;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24748.inp" -scrdir="/scratch/" chk=000134675-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 000134675 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000465 0.000085 0.082209 0.023331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.488635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.7498919931 318 740 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H29NO2 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 0 322.25159999999977 AuxInfo=1/0/N:26,11,23,24,25,19,21,20,22,8,10,14,16,15,17,6,9,5,12,13,4,18,7,3,2,1/E:(4,5)(6,7,8,9)(12,13,14,15)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3,22.3,25.1/rA:55OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s3;s8s9;s3;s7;s7;s12;s13;s12;s13;s1s2;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2324841 0.1669968 0.1390642 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= 23005 NPrTT= 116073 LenC2= 20352 LenP2D= 62514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 303 305 306 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.06354706213 -1097.23166344256 -0.168116380422 -1097.31697762233 -0.085314179774 -1096.44931600523 0.867661617098 -1097.48274843876 -1.033432433525 -1097.53706426440 -0.054315825645 -1097.56392588744 -0.026861623034 -1097.56473045947 -0.000804572036 -1097.56484810582 -0.000117646348 -1097.56486491484 -0.000016809018 -1097.56513637069 -0.000271455850 -1097.56514754457 -0.000011173882 -1097.56514573359 0.000001810984 -1097.56514789933 -0.000002165741 -1097.56514800385 -0.000000104518 -1097.56514800692 -0.000000003078 -1097.56514800726 -0.000000000336 -1097.56514800724 0.000000000015 -1097.56514800731 -0.000000000070 -1097.56514801 19 1.091823961029e+03 -7.403036637129e+03 2.788897636100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 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= 780000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 3.89D+02 5.55D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.33D+02 1.63D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 4.81D-01 4.86D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 8.06D-05 5.11D-04. 90 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.13D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.08D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.76D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 758 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.986 -4.465 244.891 19.379 -14.019 244.834 395.605 -6.855 422.124 40.732 -49.278 493.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14902.500S 2017-07-12T20:49:05.000+02:00 -18.79841 -18.75515 -13.97522 -10.02390 -9.98178 -9.91696 -9.91580 -9.91546 -9.91246 -9.90634 -9.90621 -9.90609 -9.90571 -9.90556 -9.90455 -9.90425 -9.90409 -9.90329 -9.90227 -9.90209 -9.90052 -9.89101 -9.88689 -9.88514 -9.88256 -9.87907 -0.99802 -0.92593 -0.82807 -0.78729 -0.77236 -0.73511 -0.70559 -0.70350 -0.68555 -0.67559 -0.67301 -0.67032 -0.64059 -0.62143 -0.60463 -0.57724 -0.55249 -0.54869 -0.54278 -0.53798 -0.52543 -0.51786 -0.48573 -0.47906 -0.46883 -0.45137 -0.43856 -0.42749 -0.42002 -0.41716 -0.41033 -0.40420 -0.39854 -0.39484 -0.39111 -0.38852 -0.38184 -0.37622 -0.37441 -0.37160 -0.36954 -0.35733 -0.35585 -0.35324 -0.34245 -0.33592 -0.32535 -0.32440 -0.32237 -0.31976 -0.31347 -0.31052 -0.30701 -0.30379 -0.30220 -0.29860 -0.29408 -0.28929 -0.28423 -0.27506 -0.27027 -0.26429 -0.25051 -0.23012 -0.22582 -0.22488 -0.21822 -0.21102 -0.14627 -0.04726 -0.04348 -0.03945 -0.03611 -0.03073 0.04987 0.07358 0.08604 0.08731 0.09021 0.09384 0.09697 0.10068 0.10530 0.11156 0.11637 0.11900 0.12503 0.12663 0.13063 0.13374 0.13473 0.13993 0.14088 0.14511 0.14924 0.15163 0.15335 0.15532 0.16341 0.16485 0.17146 0.17461 0.17792 0.18232 0.18543 0.18847 0.19236 0.19434 0.19717 0.20180 0.20423 0.20656 0.20974 0.21340 0.21982 0.22256 0.22397 0.22884 0.23455 0.24157 0.24587 0.25259 0.25415 0.26202 0.26583 0.26852 0.27345 0.27862 0.27956 0.28316 0.28590 0.28969 0.29412 0.29979 0.30291 0.30825 0.31286 0.31755 0.32193 0.33373 0.34210 0.34498 0.34871 0.35369 0.35510 0.35807 0.36374 0.36875 0.37326 0.37686 0.37899 0.37948 0.38838 0.39349 0.39904 0.40334 0.40587 0.41360 0.41830 0.42534 0.42685 0.42832 0.43108 0.43268 0.44371 0.44891 0.45324 0.45626 0.46189 0.46738 0.47882 0.48290 0.48480 0.49101 0.49693 0.49766 0.51026 0.52187 0.53418 0.54248 0.55830 0.56712 0.57642 0.59030 0.59827 0.60365 0.61020 0.61643 0.62612 0.63105 0.63890 0.64439 0.65009 0.66117 0.67583 0.68129 0.70346 0.70661 0.70920 0.72218 0.74078 0.76101 0.77785 0.78512 0.79734 0.84737 0.85839 0.86923 0.88426 0.89231 0.90072 0.90858 0.91710 0.91871 0.92623 0.93508 0.93843 0.95526 0.96858 0.97200 0.98328 0.98967 0.99803 1.00336 1.01845 1.02730 1.04333 1.04787 1.05223 1.07148 1.07436 1.08711 1.09182 1.09936 1.11724 1.11958 1.12390 1.12772 1.13858 1.14823 1.15696 1.15888 1.17733 1.19153 1.19488 1.22120 1.22779 1.23673 1.24914 1.25797 1.28871 1.30349 1.32842 1.33405 1.36900 1.37489 1.39774 1.41653 1.44681 1.49707 1.52162 1.53417 1.57072 1.61739 1.74158 1.85931 22.32045 22.39398 22.40294 22.50401 22.55364 22.56209 22.56348 22.57494 22.58247 22.58841 22.61510 22.63631 22.64884 22.65749 22.66750 22.68376 22.68832 22.69246 22.70043 22.73126 22.75099 22.78528 22.79131 31.57375 41.56307 41.60052 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323437 -0.236190 -0.066510 -0.039225 -0.570836 -0.425606 0.115347 -0.428720 -0.448169 -0.383352 -0.665450 0.409655 0.329068 -0.360103 -0.369966 -0.379629 -0.410566 0.303808 -0.240923 -0.241480 -0.249089 -0.225692 -0.495650 -0.242561 -0.247887 -0.662369 0.235899 0.268947 0.225219 0.200718 0.218684 0.193388 0.210109 0.208410 0.213765 0.206932 0.194362 0.194376 0.242137 0.220085 0.253904 0.244238 0.250943 0.267405 0.224617 0.225989 0.224293 0.224579 0.242557 0.234688 0.227569 0.227150 0.239488 0.214099 0.220988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.323437 -0.236190 -0.066510 0.196674 -0.076670 -0.006204 0.115347 -0.025223 -0.025995 0.017941 -0.008852 0.409655 0.329068 -0.106199 -0.125728 -0.128686 -0.143160 0.303808 -0.016306 -0.015492 -0.024796 -0.001114 -0.018406 -0.014992 -0.020737 0.012205 0.00000 -1.14552683e-01 1.80841352e-01 -5.65385667e-01 2.56986284e+02 -4.46525175e+00 2.44890616e+02 1.93788348e+01 -1.40193130e+01 2.44834322e+02 -17.3200 -14.6655 -8.2167 -0.0006 0.0004 0.0006 6.4398 10.8111 30.6499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.9816 -3.6996 30.1981 37.5760 43.4382 46.1000 54.0847 67.4847 75.9942 85.0273 119.1788 157.2908 171.2171 183.0334 196.2423 204.8930 208.9969 227.5306 249.5318 261.1446 277.9817 289.0301 294.7751 311.0911 316.3228 349.8669 399.9572 401.9964 421.7737 427.1750 456.7504 485.0890 493.0659 518.5089 545.0939 548.3526 588.2806 598.7005 616.4761 616.9934 636.4024 658.8699 702.9676 704.8693 711.8199 754.2298 762.4551 769.1115 792.2415 794.2097 817.2352 820.2439 840.6380 853.7269 857.9081 861.2330 896.9386 902.7681 932.2435 934.2012 951.3650 977.0980 982.1439 982.8484 990.2254 992.3329 997.3810 997.5557 1003.1704 1012.2597 1016.7118 1023.5533 1030.6173 1044.8277 1071.9808 1077.4955 1080.1873 1080.9287 1087.2986 1096.2701 1114.8777 1117.8258 1124.4587 1129.9257 1157.9404 1171.9874 1173.5073 1176.2058 1189.5081 1192.0762 1197.5201 1205.1626 1233.6293 1241.6488 1248.7280 1271.5508 1283.8200 1309.1615 1315.4921 1325.9195 1327.1534 1328.7198 1330.5993 1336.8408 1342.8993 1350.5457 1370.3174 1378.9108 1382.4409 1395.7563 1431.6875 1433.3841 1436.2310 1442.4854 1455.6018 1458.4889 1460.1168 1467.4972 1469.9664 1471.2054 1480.3586 1481.9098 1482.9810 1485.4521 1495.8735 1589.5285 1592.9107 1610.6983 1613.2345 1641.8186 2885.7923 2959.8877 2962.9889 2966.4152 2974.9834 2979.0518 2989.9175 2995.2136 2997.9783 3022.2062 3024.0105 3030.3587 3041.8470 3046.8969 3050.0808 3072.8312 3079.6951 3093.0419 3105.1559 3121.5087 3122.9784 3128.7274 3131.9765 3142.1834 3144.5471 3158.7179 3159.2051 3173.2195 3176.0802 1.9642 3.1048 3.7366 3.3850 3.5956 4.2672 4.4144 4.3914 7.9303 3.9714 3.2861 3.3511 2.0703 1.5570 3.9558 3.0318 2.6600 1.5942 4.1586 5.6462 2.1585 4.3556 2.0891 4.1869 5.0601 2.2822 2.8278 2.8456 2.1683 3.0973 3.5196 3.1353 3.0080 3.0102 2.8120 2.2288 3.1568 3.7511 6.3073 6.3917 4.9912 4.3867 1.9340 2.0060 2.6947 2.9125 2.3886 2.2324 1.3788 2.3222 2.2144 2.0177 2.7736 1.2594 1.6158 1.7627 2.4825 2.4118 1.5223 1.5625 2.0598 1.6631 1.4990 1.4018 5.7184 5.1096 1.3483 1.3590 2.0937 1.8730 2.0017 3.0015 2.1380 2.5729 2.4556 1.8744 1.9571 1.8968 1.7688 1.7999 2.1791 1.4729 1.9750 2.4066 1.4718 1.0534 1.0730 2.0778 1.4052 1.6757 1.1784 2.4963 2.1343 1.1967 1.2804 1.5241 1.3256 1.2818 1.3336 1.3430 1.4695 1.3320 1.7426 1.4080 1.3050 1.4347 1.5395 6.4074 6.6172 1.2106 1.1413 2.2155 2.2234 1.0868 1.0941 1.0793 1.0862 1.0986 1.0436 1.1017 2.1789 1.0596 1.0941 1.9797 1.0526 6.2011 6.1048 6.0456 6.0556 9.4499 1.0544 1.0633 1.0653 1.0725 1.0625 1.0710 1.0621 1.0625 1.0370 1.0759 1.0956 1.0989 1.1023 1.0965 1.0996 1.0992 1.0979 1.1005 1.1001 1.0849 1.0846 1.0883 1.0883 1.0940 1.0938 1.0978 1.0986 1.0968 1.0955 0.0003 0.0000 0.0020 0.0028 0.0040 0.0053 0.0076 0.0118 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