Gaussian 09 GINC-KIMIK2019 CBGUSER 000240508 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 446.39932199999964 0 1 AuxInfo=1/0/N:26,27,28,29,18,22,19,23,20,24,21,25,10,14,11,15,12,16,13,17,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4,26.4,27.1,28.1/rA:49SS1S1P4P4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s4;s4;s5;s5;s6;s7;s8;s9;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s22;s19s23;s20s24;s21s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12395.inp" -scrdir="/scratch/" chk=000240508.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240508 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 32 32 32 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 (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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 4 5 6 7 8 9 10 14 11 15 12 16 13 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 29 41 26 42 27 43 28 44 29 45 46 47 48 49 2.1385 2.1385 1.9416 1.9416 1.8404 1.8341 1.8404 1.8341 1.3953 1.3974 1.3984 1.3966 1.3953 1.3974 1.3984 1.3966 1.3999 1.0927 1.3992 1.0951 1.3999 1.0927 1.3992 1.0951 1.4 1.0952 1.4001 1.0971 1.4 1.0952 1.4001 1.0971 1.3988 1.0888 1.399 1.0894 1.3988 1.0888 1.399 1.0894 1.3985 1.089 1.3982 1.0883 1.3985 1.089 1.3982 1.0883 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 2 2 6 1 1 1 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 18 7 7 19 8 8 20 9 9 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 26 15 15 27 16 16 28 17 17 29 18 18 22 19 19 23 20 20 24 21 21 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 2 6 7 6 7 7 3 8 9 8 9 9 10 14 14 11 15 15 12 16 16 13 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 26 42 42 27 43 43 28 44 44 29 45 45 22 46 46 23 47 47 24 48 48 25 49 49 109.4749 114.664 97.4532 104.9905 113.2416 114.9116 109.9776 114.6647 97.4488 104.9881 113.2427 114.9127 109.9807 121.2757 117.4235 121.28 120.6894 118.0878 121.2106 121.2772 117.4218 121.2802 120.6899 118.0876 121.2102 119.1815 122.2022 118.6141 119.1364 122.4264 118.4358 119.1814 122.2025 118.6139 119.1366 122.4261 118.4359 119.1428 122.1557 118.6995 119.2256 122.0792 118.6948 119.1427 122.1557 118.6996 119.2258 122.0793 118.6946 120.1189 119.8703 120.0108 120.1484 119.7096 120.1267 120.1189 119.8701 120.0109 120.1483 119.7096 120.1268 120.1102 119.8308 120.0585 120.0764 119.817 120.1059 120.1101 119.831 120.0583 120.0764 119.8172 120.1058 120.1598 119.9127 119.9272 120.1987 119.8462 119.9544 120.1598 119.9128 119.927 120.1987 119.8463 119.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 1 1 2 2 7 7 1 1 2 2 6 6 1 1 3 3 9 9 1 1 3 3 8 8 4 4 14 14 4 4 10 10 4 4 15 15 4 4 11 11 5 5 16 16 5 5 12 12 5 5 17 17 5 5 13 13 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 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 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 2 6 7 3 8 9 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 18 30 18 30 22 34 22 34 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 21 33 21 33 25 37 25 37 26 38 26 38 27 39 27 39 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 22 46 22 46 23 47 23 47 24 48 24 48 25 49 25 49 18 46 18 46 19 47 19 47 20 48 20 48 21 49 21 49 87.2631 -152.8694 -39.807 87.2719 -152.8618 -39.7982 110.4511 -71.1903 -128.6047 49.7539 1.4781 179.8367 -45.9812 132.7613 -172.8995 5.8429 57.9188 -123.3388 110.446 -71.1935 -128.6111 49.7495 1.4767 179.8373 -45.9938 132.7464 -172.9119 5.8282 57.9012 -123.3586 179.0995 -0.3505 0.8043 -178.6457 -179.3353 0.1356 -0.9769 178.4941 179.4106 -0.1491 0.7078 -178.8519 -179.4466 0.3127 -0.711 179.0483 179.1034 -0.3453 0.8061 -178.6425 -179.3392 0.1309 -0.9787 178.4915 179.4109 -0.1468 0.7105 -178.8472 -179.4448 0.3153 -0.7116 179.0486 -0.1275 179.9878 179.3423 -0.5423 -0.4139 -178.9989 179.1635 0.5784 -0.1279 179.9875 179.3406 -0.5439 -0.4167 -179.0013 179.1587 0.5742 0.4731 -179.7987 -179.0163 0.7119 0.4197 -179.8808 -179.3478 0.3517 0.4736 -179.7984 -179.015 0.713 0.4183 -179.8829 -179.35 0.3488 -0.3608 179.8617 179.5236 -0.2538 0.1364 -179.5379 178.7155 -0.9588 -0.3617 179.8606 179.5226 -0.2551 0.1373 -179.5367 178.7159 -0.9581 0.1856 179.963 -179.5419 0.2355 -0.1389 179.5351 -179.8374 -0.1635 0.1865 179.9642 -179.5409 0.2368 -0.1377 179.536 -179.8355 -0.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 27495 NPrTT= 134050 LenC2= 22722 LenP2D= 65101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 8.79D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00246 0.00599 0.00685 0.01356 0.01489 0.01541 0.01562 0.01694 0.01964 0.02037 0.02070 0.02095 0.02097 0.02097 0.02098 0.02099 0.02100 0.02101 0.02102 0.02103 0.02103 0.02104 0.02104 0.02105 0.02107 0.02107 0.02108 0.02109 0.02110 0.02114 0.02116 0.02119 0.02121 0.02130 0.02138 0.02142 0.02149 0.02165 0.02262 0.02515 0.02669 0.07123 0.07362 0.09021 0.10065 0.10443 0.11297 0.13208 0.15432 0.15926 0.15987 0.15993 0.15994 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16020 0.16030 0.16058 0.16063 0.16103 0.17315 0.20161 0.20890 0.21976 0.21993 0.21999 0.22000 0.22002 0.22004 0.22021 0.22066 0.22331 0.22813 0.23241 0.23289 0.23408 0.23573 0.23609 0.23626 0.23885 0.24113 0.25152 0.25634 0.26652 0.28107 0.32847 0.34007 0.34010 0.34140 0.34223 0.34229 0.34279 0.34562 0.34804 0.34808 0.34813 0.34825 0.34862 0.34884 0.34891 0.34925 0.34937 0.34957 0.34980 0.35006 0.35122 0.38685 0.41656 0.41663 0.41705 0.41714 0.41934 0.41944 0.42076 0.42290 0.42342 0.45630 0.45668 0.45690 0.45738 0.45790 0.45804 0.45820 0.45929 0.45951 0.45975 0.45993 0.46082 0.46108 0.46260 0.46378 0.50888 RFO step: Lambda=-6.67575873D-09. 1 2 0.00051941 0.00000012 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 4.45244 4.45248 3.95768 3.95795 3.53820 3.52330 3.53743 3.52313 2.67551 2.67133 2.67174 2.67604 2.67550 2.67154 2.67180 2.67603 2.66857 2.06803 2.66985 2.07044 2.66865 2.06802 2.66985 2.07028 2.66956 2.07191 2.66810 2.07066 2.66946 2.07191 2.66805 2.07066 2.67369 2.06977 2.67089 2.06869 2.67362 2.06977 2.67089 2.06867 2.67197 2.06987 2.67392 2.06992 2.67202 2.06986 2.67391 2.06991 2.07060 2.07073 2.07060 2.07072 2.02284 2.03895 1.68316 1.85884 1.95891 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0.00004 0.00002 0.00006 0.00000 0.00003 0.00002 0.00005 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 4.45249 4.45262 3.95770 3.95796 3.53811 3.52330 3.53736 3.52313 2.67551 2.67132 2.67172 2.67604 2.67551 2.67153 2.67178 2.67602 2.66855 2.06804 2.66984 2.07044 2.66863 2.06803 2.66984 2.07027 2.66955 2.07191 2.66809 2.07065 2.66945 2.07191 2.66804 2.07066 2.67369 2.06977 2.67088 2.06869 2.67362 2.06977 2.67088 2.06867 2.67196 2.06987 2.67392 2.06992 2.67201 2.06986 2.67390 2.06991 2.07060 2.07073 2.07060 2.07071 2.02290 2.03910 1.68307 1.85875 1.95890 1.99680 1.89880 2.03871 1.68324 1.85869 1.95870 1.99649 1.89974 2.10802 2.06811 2.10705 2.11893 2.05548 2.10876 2.10904 2.06726 2.10687 2.11943 2.05505 2.10870 2.08378 2.10795 2.09145 2.08275 2.10995 2.08967 2.08378 2.10807 2.09132 2.08270 2.10998 2.08970 2.08560 2.08166 2.11585 2.08341 2.08867 2.11101 2.08577 2.08170 2.11563 2.08355 2.08839 2.11114 2.09830 2.08759 2.09729 2.09910 2.08052 2.10338 2.09841 2.08749 2.09728 2.09915 2.08047 2.10338 2.09733 2.08819 2.09766 2.09759 2.08750 2.09807 2.09728 2.08824 2.09767 2.09749 2.08752 2.09813 2.09429 2.09379 2.09510 2.09448 2.09442 2.09413 2.09424 2.09378 2.09516 2.09451 2.09440 2.09412 1.55372 -2.65366 -0.70223 1.55501 -2.65266 -0.70017 1.23765 -1.90750 -2.90807 0.22996 -0.68033 2.45771 -0.44581 2.70154 -2.72598 0.42137 1.35113 -1.78470 1.25849 -1.88643 -2.88766 0.25061 -0.65973 2.47854 -0.44953 2.69639 -2.72890 0.41701 1.34794 -1.78933 3.13094 -0.00669 -0.00702 3.13854 -3.13493 -0.00651 0.00311 3.13153 -3.11919 0.06598 0.01647 -3.08154 3.11140 -0.04527 -0.02447 3.10204 3.13122 -0.00480 -0.00698 3.14019 -3.13543 -0.00792 0.00285 3.13035 -3.12120 0.06353 0.01594 -3.08251 3.11317 -0.04381 -0.02413 3.10208 0.00740 -3.13757 -3.13812 0.00010 0.00404 -3.11666 3.10257 -0.01813 0.00769 -3.13706 -3.13942 -0.00099 0.00426 -3.11639 3.10322 -0.01743 0.00044 3.14059 -3.12771 0.01244 0.01199 -3.13914 -3.11433 0.01773 0.00060 3.14066 -3.12663 0.01343 0.01216 -3.13925 -3.11384 0.01793 -0.00393 3.13838 3.14106 0.00019 -0.01632 -3.13887 3.10410 -0.01845 -0.00433 3.13830 3.14044 -0.00012 -0.01603 -3.13864 3.10433 -0.01828 -0.00003 3.14084 -3.14018 0.00070 0.00820 3.13076 -3.12379 -0.00124 0.00014 3.14070 -3.13991 0.00065 0.00773 3.13034 -3.12399 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001998 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374591e-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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 4 5 6 7 8 9 10 14 11 15 12 16 13 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 29 41 26 42 27 43 28 44 29 45 46 47 48 49 2.3561 2.3562 2.0943 2.0945 1.8723 1.8645 1.8719 1.8644 1.4158 1.4136 1.4138 1.4161 1.4158 1.4137 1.4139 1.4161 1.4121 1.0944 1.4128 1.0956 1.4122 1.0944 1.4128 1.0955 1.4127 1.0964 1.4119 1.0957 1.4126 1.0964 1.4119 1.0957 1.4149 1.0953 1.4134 1.0947 1.4148 1.0953 1.4134 1.0947 1.4139 1.0953 1.415 1.0954 1.414 1.0953 1.415 1.0953 1.0957 1.0958 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 2 2 6 1 1 1 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 18 7 7 19 8 8 20 9 9 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 26 15 15 27 16 16 28 17 17 29 18 18 22 19 19 23 20 20 24 21 21 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 2 6 7 6 7 7 3 8 9 8 9 9 10 14 14 11 15 15 12 16 16 13 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 26 42 42 27 43 43 28 44 44 29 45 45 22 46 46 23 47 47 24 48 48 25 49 49 115.9001 116.8232 96.438 106.5039 112.2373 114.4098 108.7891 116.8099 96.442 106.4985 112.2244 114.391 108.8447 120.7831 118.4922 120.7244 121.4046 117.7712 120.8235 120.8422 118.4429 120.7147 121.4333 117.7467 120.8195 119.3923 120.7776 119.8298 119.3323 120.8914 119.7294 119.3922 120.7841 119.8229 119.3301 120.8929 119.731 119.4963 119.2707 121.2286 119.3702 119.6708 120.9533 119.5055 119.2727 121.2167 119.3782 119.6549 120.9609 120.2243 119.6092 120.1663 120.2693 119.2059 120.514 120.23 119.6041 120.1657 120.272 119.2029 120.5141 120.1684 119.6442 120.1873 120.1828 119.6048 120.2102 120.1652 119.6475 120.1872 120.1777 119.6057 120.2142 119.9931 119.9662 120.0407 120.0054 120.0012 119.9844 119.991 119.965 120.0439 120.0064 119.9999 119.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 1 1 2 2 7 7 1 1 2 2 6 6 1 1 3 3 9 9 1 1 3 3 8 8 4 4 14 14 4 4 10 10 4 4 15 15 4 4 11 11 5 5 16 16 5 5 12 12 5 5 17 17 5 5 13 13 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 25 25 25 4 4 4 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 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 2 6 7 3 8 9 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 18 30 18 30 22 34 22 34 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 21 33 21 33 25 37 25 37 26 38 26 38 27 39 27 39 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 22 46 22 46 23 47 23 47 24 48 24 48 25 49 25 49 18 46 18 46 19 47 19 47 20 48 20 48 21 49 21 89.0328 -152.032 -40.2244 89.1011 -151.9819 -40.1147 70.909 -109.2928 -166.63 13.1682 -38.9901 140.808 -25.5607 154.7693 -156.1996 24.1304 77.4028 -102.2672 72.138 -108.0505 -165.4192 14.3923 -37.7704 142.0411 -25.7712 154.4763 -156.3728 23.8746 77.2158 -102.5368 179.3923 -0.3785 -0.4013 179.8279 -179.6208 -0.3746 0.1774 179.4237 -178.7129 3.7851 0.9471 -176.555 178.2651 -2.5969 -1.4069 177.7311 179.4083 -0.2688 -0.3989 179.9239 -179.6507 -0.4591 0.1611 179.3527 -178.8306 3.6424 0.9144 -176.6126 178.3702 -2.5111 -1.3839 177.7348 0.4234 -179.7694 -179.8036 0.0036 0.2318 -178.5733 177.7633 -1.0418 0.4414 -179.7387 -179.8783 -0.0585 0.2441 -178.5581 177.8003 -1.0019 0.0255 179.9411 -179.2055 0.71 0.6894 -179.8572 -178.4371 1.0162 0.0357 179.9457 -179.1398 0.7702 0.6966 -179.8656 -178.4103 1.0275 -0.2252 179.8166 179.9687 0.0105 -0.9376 -179.8464 177.8517 -1.0571 -0.2493 179.8113 179.9318 -0.0075 -0.9202 -179.8327 177.8661 -1.0463 -0.0016 179.9566 -179.9167 0.0415 0.4714 179.3804 -178.9786 -0.0697 0.0083 179.9476 -179.9012 0.0381 0.4443 179.3569 -178.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 446.39932199999964 AuxInfo=1/0/N:26,27,28,29,18,22,19,23,20,24,21,25,10,14,11,15,12,16,13,17,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4,26.4,27.1,28.1/rA:49SS1S1P4P4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s4;s4;s5;s5;s6;s7;s8;s9;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s22;s19s23;s20s24;s21s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436296 0.000000 3.436318 5.889508 0.000000 2.138501 1.941567 4.499725 0.000000 2.138523 4.499596 1.941554 3.492254 0.000000 2.996856 3.158582 5.592365 1.840362 4.846942 0.000000 3.156920 3.183324 3.854421 1.834099 3.574519 3.009533 0.000000 2.996772 5.592069 3.158588 4.846813 1.840360 5.992910 5.324541 0.000000 3.156878 3.854111 3.183322 3.574358 1.834087 5.324445 3.522749 3.009578 0.000000 3.970256 4.284186 5.904116 2.828395 5.597026 1.395255 3.235467 6.891319 6.175088 0.000000 3.446273 4.480736 3.234025 2.817334 3.636938 3.509825 1.398371 5.381113 4.102020 3.340165 0.000000 3.970124 5.903671 4.284245 5.596806 2.828411 6.891177 6.175155 1.395250 3.235578 7.921648 6.444527 0.000000 3.446329 3.233783 4.480747 3.636888 2.817330 5.381079 4.102119 3.509743 1.398370 6.444502 4.991802 3.340038 0.000000 3.458881 3.524942 6.536160 2.776444 5.537557 1.397423 4.296717 6.335209 6.053189 2.433976 4.845319 7.120103 5.865475 0.000000 4.302598 3.354826 4.649328 2.779661 4.368707 4.072992 1.396615 6.137558 3.731694 4.273468 2.435157 6.783266 4.193460 5.296604 0.000000 3.458789 6.535920 3.524890 5.537448 2.776421 6.335258 6.053269 1.397427 4.296739 7.120321 5.865496 2.433978 4.845258 6.576385 7.051437 0.000000 4.302450 4.648850 3.354817 4.368352 2.779649 6.137249 3.731420 4.073184 1.396618 6.782946 4.193120 4.273828 2.435155 7.051172 3.546469 5.296745 0.000000 5.054973 5.416969 7.070402 4.124673 6.815664 2.410629 4.627330 7.960959 7.512871 1.399896 4.607778 9.021021 7.733914 2.803574 5.623034 8.023707 8.167594 0.000000 4.742262 5.587516 3.588213 4.114719 4.484991 4.814322 2.412160 6.254739 4.780134 4.431617 1.399204 7.286637 5.822366 6.182467 2.803511 6.747374 4.462198 5.591552 0.000000 5.054790 7.069890 5.417036 6.815386 4.124685 7.960736 7.512910 2.410627 4.627450 9.020964 7.733928 1.399900 4.607645 8.023375 8.167890 2.803576 5.623449 10.025609 8.591982 0.000000 4.742276 3.587865 5.587527 4.484853 4.114713 6.254573 4.780126 4.814288 2.412161 7.286445 5.822288 4.431579 1.399202 6.747235 4.462424 6.182442 2.803509 8.591778 6.489505 5.591518 0.000000 4.664268 4.842477 7.602515 4.089549 6.765758 2.412094 5.419963 7.484869 7.412890 2.803883 5.787721 8.327315 7.260288 1.399982 6.432809 7.544752 8.390504 2.424457 7.054824 9.140241 8.141721 0.000000 5.395141 4.737832 4.898083 4.090341 5.094846 5.238408 2.412523 6.914415 4.468712 5.169546 2.804989 7.587423 5.158337 6.541698 1.400100 7.796951 3.864416 6.451235 2.424809 8.983734 5.310098 7.591750 0.000000 4.664110 7.602174 4.842459 6.765567 4.089532 7.484801 7.412936 2.412096 5.420014 8.327436 7.260294 2.803887 5.787635 7.544602 8.390753 1.399982 6.433047 9.140472 8.141875 2.424460 7.054796 8.433811 9.160855 0.000000 5.394984 4.897505 4.737824 5.094427 4.090327 6.913988 4.468348 5.238590 2.412523 7.586940 5.157941 5.169911 2.804985 7.796582 3.864265 6.541842 1.400096 8.983248 5.309792 6.451682 2.424807 9.160468 4.071520 7.592004 0.000000 5.340512 5.647034 7.835862 4.621735 7.323413 2.782115 5.553394 8.221561 8.050708 2.425191 5.689093 9.199289 8.085535 2.424879 6.569175 8.212048 8.880321 1.398798 6.803413 10.076947 8.966232 1.398475 7.552587 9.185974 9.686801 0.000000 5.574383 5.691608 4.428945 4.616448 5.143153 5.542444 2.782719 6.964729 4.939981 5.235135 2.425104 7.814881 5.892986 6.917700 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9.851770 5.850489 7.165002 0.000000 5.176165 8.439655 4.812104 7.474856 4.156181 8.216564 8.112346 2.441560 5.388089 8.367659 7.674939 2.832620 6.089185 8.972090 9.347333 1.412619 6.030076 9.258558 8.593532 2.449693 7.237959 9.803350 10.112435 0.000000 5.771903 6.021202 4.887625 5.981010 4.141878 7.812454 5.511937 5.127489 2.441379 8.434849 5.597294 5.299614 2.833284 8.745855 5.665122 6.167370 1.411869 9.843581 5.843714 6.453133 2.449499 10.110702 5.917783 7.183102 0.000000 5.495588 5.796497 8.337450 4.691344 7.700021 2.819264 5.589140 8.503375 8.558583 2.451017 6.003512 8.882665 8.340564 2.449996 6.322861 9.064500 9.723205 1.414855 7.033421 9.775214 9.354457 1.413944 7.300377 9.936882 10.604506 0.000000 5.849398 5.846687 5.318610 4.681509 5.760259 5.561368 2.817880 7.628681 5.564152 5.434156 2.450873 8.462481 5.993620 6.770138 2.450398 8.372326 5.559113 6.563682 1.413375 9.852804 6.402766 7.704576 1.414978 9.776244 6.009162 7.616619 0.000000 5.494973 8.336892 5.795126 7.699361 4.691066 8.502467 8.559136 2.819411 5.591488 8.859983 8.338597 2.451095 6.004394 9.085079 9.727199 2.449934 6.329381 9.754965 9.354389 1.414819 7.037524 9.956112 10.609481 1.413970 7.309139 10.269055 10.444419 0.000000 5.848945 5.314480 5.845083 5.756219 4.681468 7.625209 5.559577 5.564229 2.817908 8.456420 5.986572 5.426627 2.450906 8.371462 5.559263 6.783969 2.450305 9.847220 6.398315 6.560754 1.413374 9.775178 6.011330 7.719508 1.414972 10.441102 6.419687 7.624370 0.000000 3.512748 4.995531 5.198638 3.009208 5.068090 2.188111 3.010075 6.325569 6.033661 1.094354 2.806123 7.108944 6.269802 3.453278 4.123409 6.842311 6.954636 2.174671 3.812724 8.246117 7.377505 3.926883 4.855881 8.016310 7.969992 3.440805 4.726499 8.652365 8.161590 0.000000 2.912971 4.962627 2.963862 3.019991 3.205442 3.699132 2.188580 4.857629 4.068013 3.397127 1.095629 5.853675 4.719719 5.100669 3.456281 5.428829 4.708325 4.668406 2.175252 7.133691 5.811467 6.018234 3.928153 6.790302 5.807311 5.842313 3.440581 7.538391 6.290377 2.514369 0.000000 3.544599 5.220831 4.992110 5.094322 3.010437 6.360555 6.050200 2.188177 2.995622 7.127422 6.280795 1.094352 2.796094 6.897780 6.970816 3.453344 4.101467 8.270725 7.384865 2.174636 3.797303 8.072658 7.982157 3.926960 4.830938 8.694421 8.170089 3.440808 4.704294 7.042889 5.835710 0.000000 2.916945 2.968265 4.964533 3.211658 3.020552 4.863533 4.076033 3.696122 2.188551 5.851632 4.724522 3.396014 1.095543 5.442906 4.720627 5.096148 3.456212 7.133260 5.818480 4.666596 2.175198 6.802912 5.820235 6.013554 3.928165 7.544471 6.301104 5.838716 3.440543 5.826563 4.683934 2.516997 0.000000 4.304560 2.802864 7.828686 2.925203 6.474872 2.171632 4.506863 7.236764 6.691393 3.445158 5.556688 7.172717 5.977806 1.096410 5.003914 8.243490 7.944818 3.927352 6.794604 8.142588 6.724592 2.191755 6.349589 9.094039 8.517141 3.451145 7.132737 9.050065 7.978084 4.349904 5.635909 6.611076 5.053607 0.000000 5.043427 2.928748 6.581100 2.912587 5.827390 4.013937 2.177662 7.438193 5.211026 4.744313 3.448013 7.740006 4.770682 4.691628 1.095744 8.573979 5.771447 5.898067 3.927017 9.103363 4.964451 5.858900 2.187590 9.819321 5.936764 6.381695 3.449104 10.056368 5.565052 4.721454 4.354943 7.082951 4.670776 4.597434 0.000000 4.280094 7.813346 2.807657 6.455093 2.923889 7.208291 6.679052 2.171755 4.517315 7.122255 5.964475 3.445170 5.561285 8.229945 7.938618 1.096407 5.026147 8.090728 6.718260 3.927211 6.804877 9.075256 8.515496 2.191579 6.374005 9.014137 7.976876 3.451014 7.151663 6.543769 5.032838 4.350049 5.631180 8.530906 8.595053 0.000000 5.040646 6.576405 2.924791 5.821976 2.911599 7.433059 5.204829 4.017246 2.177486 7.727588 4.761002 4.735221 3.447894 8.574970 5.769510 4.709753 1.095747 9.091708 4.957188 5.893394 3.926904 9.819266 5.936318 5.876098 2.187648 10.050633 5.562618 6.388765 3.449080 7.063622 4.656629 4.699834 4.354765 8.600690 6.374126 4.624637 0.000000 5.495648 6.710274 7.401744 5.040643 7.319374 3.433740 5.340317 8.278207 8.424726 2.173053 5.239147 8.985422 8.561437 3.926429 6.219369 8.608427 9.416208 1.095274 6.031727 9.934389 9.678326 3.443185 6.889918 9.593156 10.443289 2.181485 6.803979 10.214247 10.566138 2.497661 4.944206 8.986032 7.962004 5.022598 6.634330 8.298502 9.511239 0.000000 5.341598 6.706862 3.837461 5.036129 4.941888 5.724011 3.428471 6.697142 5.366414 5.233241 2.168822 7.802747 6.207780 7.108572 3.925999 7.114007 5.368029 6.313600 1.094703 9.097250 6.961670 7.933330 3.444678 8.516658 6.235210 7.591935 2.183394 9.413716 6.982165 4.239096 2.490373 7.795716 6.509299 7.659338 5.021095 6.498459 5.018067 6.325449 0.000000 5.515095 7.417373 6.706673 7.336835 5.041074 8.303537 8.436263 3.433740 5.334048 8.991344 8.568320 2.173041 5.234984 8.658642 9.428992 3.926302 6.209214 9.946821 9.683279 1.095278 6.025598 9.645609 10.453631 3.443162 6.878473 10.248488 10.573107 2.181449 6.794466 8.971318 7.966366 2.497508 4.943641 8.363696 9.527106 5.022458 6.623362 10.606673 9.973950 0.000000 5.343232 3.837208 6.707017 4.942198 5.036423 6.697965 5.367637 5.724464 3.428450 7.801227 6.206528 5.229487 2.168783 7.117681 5.374451 7.113506 3.925881 9.096527 6.963087 6.312203 1.094695 8.520374 6.243372 7.939045 3.444677 9.415295 6.987883 7.595016 2.183387 7.791739 6.504076 4.228220 2.490300 6.504305 5.027081 7.666209 5.020972 9.971993 7.748284 6.321223 0.000000 6.040036 5.305342 9.446471 5.007331 8.365802 3.433296 6.325490 8.999671 8.923309 3.927869 7.118839 9.041892 8.367058 2.173950 6.858091 9.762157 10.186842 3.443523 8.264272 9.851474 9.210255 1.095330 8.036418 10.510689 10.886544 2.180935 8.671263 10.553499 10.446125 5.022212 7.075136 8.660205 7.430550 2.522943 6.571629 9.943802 10.718623 4.350281 8.999038 10.100713 9.022554 0.000000 6.762044 5.402698 7.027597 4.990512 6.953068 5.944886 3.433664 8.770283 6.298080 6.199898 3.928535 9.324223 6.271156 6.835138 2.172849 9.745631 6.339389 7.274376 3.443177 10.734498 6.297708 7.824051 1.095355 11.101519 6.375446 8.020972 2.182133 11.549929 6.359745 5.830119 5.023340 8.792540 6.525011 6.948463 2.516690 9.541492 6.657307 7.719559 4.352598 11.284163 6.585008 8.620644 0.000000 6.021530 9.433426 5.306849 8.349588 5.006326 8.975131 8.913601 3.433462 6.334528 8.992872 8.356286 3.927943 7.123181 9.755749 10.182602 2.173933 6.878427 9.800168 9.204960 3.443485 8.275226 10.498956 10.886166 1.095324 8.061058 10.520956 10.445593 2.180954 8.691439 8.593253 7.413914 5.022284 7.069803 9.953557 10.715205 2.522749 6.595385 10.033279 9.017172 4.350258 9.006833 11.218840 11.897550 0.000000 6.759954 7.021823 5.399257 6.946575 4.990068 8.764006 6.289686 5.949277 3.433708 9.314676 6.259770 6.190026 3.928605 9.742033 6.334935 6.855951 2.172829 10.725048 6.288011 7.270057 3.443204 11.097320 6.372351 7.846040 1.095350 11.543001 6.354359 8.031698 2.182167 8.780271 6.510357 5.803166 5.023350 9.540238 6.655191 6.977885 2.516803 11.272887 6.573826 7.706444 4.352627 11.895034 6.734003 8.651005 0.000000 6.505832 6.835857 9.271179 5.787030 8.706403 3.914978 6.639185 9.438557 9.628327 3.442578 6.994341 9.819730 9.422131 3.442385 7.335063 9.919281 10.793765 2.179702 7.958759 10.643789 10.441815 2.179681 8.251611 10.731865 11.693137 1.095715 8.533560 11.074193 11.535981 4.343561 6.809287 9.671788 8.610468 4.358787 7.387797 9.845338 11.094569 2.512542 8.460899 11.106441 10.486075 2.513238 8.938000 11.255981 12.627812 0.000000 6.878815 6.888244 5.927982 5.777216 6.606399 6.608383 3.913656 8.471517 6.369988 6.392105 3.442757 9.356001 6.878479 7.809133 3.442248 9.143608 6.167496 7.444026 2.178802 10.737496 7.189226 8.689254 2.180064 10.554392 6.525081 8.529470 1.095782 11.280901 7.032744 5.640032 4.343292 9.095160 7.276244 8.189371 4.355274 8.676553 6.056840 7.585058 2.517188 11.481493 7.801597 9.653799 2.513765 11.175342 6.702901 9.398673 0.000000 6.505140 9.270769 6.834324 8.705701 5.786749 9.437420 9.628816 3.915125 6.641763 9.795986 9.420057 3.442633 6.995429 9.940647 10.797765 3.442349 7.342189 10.622225 10.441597 2.179656 7.963457 10.752054 11.698130 2.179739 8.261425 11.073944 11.539226 1.095714 8.542360 9.628245 8.604360 4.343506 6.805586 9.882908 11.100404 4.358666 7.395528 11.069958 10.484295 2.512477 8.464541 11.290629 12.634866 2.513314 8.950155 11.831128 12.373986 0.000000 6.878236 5.923218 6.886377 6.601651 5.777170 8.467185 6.364220 6.611682 3.913676 9.350557 6.870434 6.384592 3.442765 9.140353 6.165989 7.824360 3.442167 10.732256 7.183429 7.441388 2.178781 10.551114 6.525496 8.706164 2.180057 11.276615 7.031082 8.538632 1.095776 9.088674 7.264941 5.617311 4.343226 8.674210 6.057592 8.210074 4.355293 11.475707 7.794624 7.575103 2.517157 11.172829 6.706620 9.676778 2.513826 12.369748 7.559454 9.409231 0.000000 0.1563057 0.0988602 0.0830864 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= 342 343 343 343 344 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 27495 NPrTT= 134050 LenC2= 22212 LenP2D= 62926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 9.81D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 339 340 342 342 343 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2800.98155860949 -2800.94427298812 0.037285621368 -2801.20884593635 -0.264572948229 -2800.54605196115 0.662793975198 -2801.48145766693 -0.935405705777 -2801.51340527945 -0.031947612521 -2801.51982986078 -0.006424581333 -2801.52056100788 -0.000731147094 -2801.52061547456 -0.000054466683 -2801.52062195873 -0.000006484169 -2801.51997604693 0.000645911796 -2801.51999460576 -0.000018558831 -2801.51999105911 0.000003546653 -2801.51999517844 -0.000004119324 -2801.51999528104 -0.000000102608 -2801.51999528975 -0.000000008701 -2801.51999529026 -0.000000000518 -2801.51999529013 0.000000000134 -2801.51999529011 0.000000000020 -2801.51999529 19 2.793233654604e+03 -1.396224031074e+04 4.690477936013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 939524096 MDV= 939244219 LenX= 939244219 LenY= 939106878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05535169e-03 3.85448194e-04 8.08550944e-02 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 16 16 16 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000956548 -0.000143005 -0.058361724 0.015594059 0.067098911 0.018179114 -0.015061902 -0.066994965 0.019032495 -0.036096243 -0.028035437 0.007016296 0.036315793 0.028053166 0.005596980 0.007058495 -0.002653795 0.008853480 -0.001366143 0.005936098 -0.006483655 -0.006842571 0.002715677 0.009090416 0.001214866 -0.005955101 -0.006465856 -0.007831079 -0.008912715 0.005757067 -0.004817783 -0.010169514 -0.007529034 0.008037556 0.008956625 0.005476633 0.004605657 0.010144852 -0.007792199 0.004645821 0.008940853 -0.009864070 -0.000051204 0.009234432 0.011360006 -0.004983387 -0.008969897 -0.009604960 0.000432668 -0.009205403 0.011445949 -0.007386397 -0.004113322 0.001019134 -0.003194900 -0.008275739 -0.000623056 0.007447376 0.004084543 0.000709529 0.003164268 0.008285449 -0.000791501 0.002099019 0.005623592 -0.006133711 0.000785645 0.004371627 0.006791445 -0.002290752 -0.005671449 -0.006054122 -0.000568869 -0.004320073 0.006856114 -0.009352171 -0.000583162 -0.007067613 -0.002680875 -0.008040926 0.007663909 0.009128641 0.000522821 -0.007382947 0.002919645 0.008095870 0.007505492 0.002496760 0.000459459 0.001617248 0.002208854 0.003152890 -0.000588477 -0.002445640 -0.000423844 0.001711285 -0.002230274 -0.003210304 -0.000509892 0.001695844 -0.001085888 0.003630705 0.000541376 0.000076078 -0.005525359 -0.001565086 0.001119254 0.003671461 -0.000717142 -0.000123164 -0.005501983 -0.003661678 -0.002452835 0.001070457 -0.000483645 -0.003494413 -0.000862713 0.003691336 0.002457109 0.000939868 0.000458819 0.003486410 -0.000894420 0.000345136 0.002456788 -0.003489147 0.000277407 0.001982306 0.004398989 -0.000455842 -0.002475025 -0.003457011 -0.000136246 -0.001954081 0.004415792 -0.003071073 0.000111566 -0.002505129 -0.000694038 -0.002561849 0.003155249 0.002989273 -0.000121398 -0.002596595 0.000787173 0.002580927 0.003120062 0.067098911 0.012034591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2801.57171385264 -2801.57174850509 -0.000034652448 -2801.57174790879 0.000000596299 -2801.57174861288 -0.000000704086 -2801.57174868742 -0.000000074538 -2801.57174871406 -0.000000026646 -2801.57174871492 -0.000000000859 -2801.57174871470 0.000000000226 -2801.57174871485 -0.000000000150 -2801.57174871 9 2.791096359660e+03 -1.359662130341e+04 4.508815595633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 939524096 MDV= 939244219 LenX= 939244219 LenY= 939106878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089577 -88.048923 -88.048896 -76.442106 -76.442046 -9.939103 -9.939014 -9.938335 -9.938250 -9.925104 -9.925041 -9.921789 -9.921737 -9.921660 -9.921609 -9.920850 -9.920762 -9.920528 -9.920489 -9.920421 -9.920405 -9.919873 -9.919784 -9.919507 -9.919451 -9.918765 -9.918697 -9.916799 -9.916710 -7.688808 -7.649339 -7.649312 -6.416342 -6.416277 -5.712765 -5.707236 -5.698704 -5.675500 -5.675469 -5.663161 -5.663137 -5.660957 -5.660928 -4.633515 -4.633454 -4.631808 -4.631742 -4.630924 -4.630854 -0.796806 -0.795664 -0.788995 -0.788742 -0.730469 -0.723257 -0.690377 -0.690280 -0.688840 -0.688755 -0.687297 -0.687069 -0.663203 -0.654269 -0.625522 -0.580047 -0.571702 -0.559178 -0.558945 -0.557047 -0.556293 -0.552223 -0.551746 -0.516669 -0.505808 -0.479989 -0.478713 -0.463505 -0.456950 -0.419698 -0.419257 -0.418956 -0.415666 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0.317147 0.322920 0.323586 0.328974 0.332117 0.340676 0.342372 0.346510 0.348122 0.349959 0.353143 0.353530 0.356291 0.358597 0.360107 0.368433 0.370689 0.372694 0.375934 0.381997 0.382803 0.385428 0.391794 0.397819 0.399501 0.399951 0.402273 0.405377 0.408272 0.411408 0.413095 0.418257 0.427720 0.430316 0.436574 0.438237 0.443747 0.444314 0.448758 0.449642 0.450789 0.456784 0.460603 0.469470 0.474201 0.481971 0.487463 0.495248 0.518308 0.527354 0.527858 0.552242 0.565466 0.570879 0.573848 0.581022 0.581505 0.585522 0.591110 0.591995 0.600201 0.601384 0.608676 0.609662 0.617181 0.617387 0.622530 0.625335 0.638154 0.645302 0.647650 0.658139 0.658947 0.663409 0.677100 0.693568 0.696165 0.706042 0.707942 0.717756 0.718065 0.724994 0.727907 0.736792 0.753441 0.768975 0.796960 0.806545 0.816459 0.836477 0.846934 0.847367 0.875011 0.897952 0.900465 0.903742 0.914127 0.924316 0.936540 0.936919 0.941348 0.948747 0.961783 0.969947 0.977218 0.982157 1.006542 1.017209 1.029310 1.034197 1.036787 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AuxInfo=1/0/N:26,27,18,22,19,23,10,14,11,15,6,7,4,2;28,29,20,24,21,25,12,16,13,17,8,9,5,3;1/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;/rA:49S0S1S1PPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s22;s19s23;s20s24;s21s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240508 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H20P2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.39932199999964 0 1 AuxInfo=1/0/N:26,27,18,22,19,23,10,14,11,15,6,7,4,2;28,29,20,24,21,25,12,16,13,17,8,9,5,3;1/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;/rA:49S0S1S1PPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s22;s19s23;s20s24;s21s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13680.inp" -scrdir="/scratch/" chk=000240508-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240508 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 32 32 32 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 (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| 0.000237 0.000041 0.073496 0.024728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.944038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3495.1376519415 370 836 370 121 121 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.39932199999964 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4.770682 4.691627 1.095743 8.573979 5.771448 5.898067 3.927017 9.103364 4.964451 5.858900 2.187590 9.819321 5.936765 6.381695 3.449104 10.056369 5.565052 4.721454 4.354944 7.082951 4.670777 4.597435 0.000000 4.280095 7.813347 2.807657 6.455094 2.923889 7.208292 6.679053 2.171755 4.517315 7.122255 5.964476 3.445170 5.561285 8.229945 7.938619 1.096407 5.026148 8.090729 6.718260 3.927211 6.804877 9.075256 8.515496 2.191578 6.374005 9.014137 7.976876 3.451014 7.151663 6.543770 5.032839 4.350050 5.631181 8.530906 8.595053 0.000000 5.040645 6.576405 2.924790 5.821976 2.911600 7.433059 5.204829 4.017245 2.177486 7.727587 4.761002 4.735221 3.447895 8.574969 5.769510 4.709752 1.095747 9.091708 4.957187 5.893394 3.926904 9.819265 5.936317 5.876098 2.187649 10.050632 5.562618 6.388764 3.449080 7.063622 4.656629 4.699834 4.354766 8.600690 6.374127 4.624637 0.000000 5.495648 6.710274 7.401744 5.040643 7.319374 3.433740 5.340317 8.278207 8.424726 2.173054 5.239147 8.985422 8.561438 3.926429 6.219369 8.608427 9.416209 1.095275 6.031727 9.934389 9.678326 3.443184 6.889918 9.593155 10.443289 2.181485 6.803979 10.214247 10.566138 2.497661 4.944206 8.986032 7.962004 5.022599 6.634331 8.298502 9.511238 0.000000 5.341598 6.706863 3.837462 5.036129 4.941889 5.724012 3.428472 6.697142 5.366415 5.233241 2.168822 7.802748 6.207781 7.108572 3.926000 7.114007 5.368030 6.313600 1.094703 9.097251 6.961670 7.933330 3.444678 8.516659 6.235210 7.591935 2.183394 9.413717 6.982165 4.239096 2.490373 7.795717 6.509300 7.659338 5.021095 6.498460 5.018067 6.325449 0.000000 5.515095 7.417372 6.706672 7.336835 5.041073 8.303537 8.436264 3.433740 5.334048 8.991344 8.568320 2.173041 5.234985 8.658642 9.428992 3.926302 6.209214 9.946820 9.683279 1.095278 6.025598 9.645609 10.453631 3.443163 6.878473 10.248488 10.573106 2.181449 6.794466 8.971319 7.966366 2.497508 4.943641 8.363696 9.527107 5.022458 6.623361 10.606673 9.973951 0.000000 5.343233 3.837208 6.707017 4.942198 5.036423 6.697965 5.367638 5.724464 3.428450 7.801227 6.206529 5.229487 2.168783 7.117681 5.374452 7.113506 3.925882 9.096527 6.963087 6.312203 1.094695 8.520374 6.243372 7.939045 3.444677 9.415295 6.987883 7.595016 2.183388 7.791739 6.504077 4.228220 2.490300 6.504305 5.027082 7.666209 5.020973 9.971993 7.748285 6.321223 0.000000 6.040036 5.305342 9.446471 5.007331 8.365801 3.433296 6.325490 8.999670 8.923308 3.927869 7.118839 9.041891 8.367058 2.173950 6.858090 9.762157 10.186842 3.443522 8.264271 9.851474 9.210255 1.095330 8.036418 10.510689 10.886543 2.180936 8.671263 10.553499 10.446125 5.022212 7.075136 8.660205 7.430549 2.522942 6.571629 9.943803 10.718622 4.350281 8.999038 10.100713 9.022553 0.000000 6.762044 5.402698 7.027597 4.990512 6.953068 5.944886 3.433664 8.770283 6.298079 6.199897 3.928535 9.324222 6.271156 6.835138 2.172849 9.745630 6.339389 7.274376 3.443177 10.734498 6.297707 7.824051 1.095356 11.101518 6.375446 8.020972 2.182133 11.549929 6.359744 5.830119 5.023341 8.792540 6.525011 6.948463 2.516689 9.541492 6.657307 7.719560 4.352598 11.284162 6.585008 8.620643 0.000000 6.021530 9.433426 5.306849 8.349588 5.006327 8.975131 8.913602 3.433463 6.334529 8.992872 8.356286 3.927943 7.123182 9.755749 10.182602 2.173933 6.878427 9.800167 9.204959 3.443485 8.275226 10.498956 10.886165 1.095325 8.061059 10.520955 10.445593 2.180955 8.691439 8.593254 7.413914 5.022284 7.069803 9.953557 10.715206 2.522748 6.595385 10.033279 9.017173 4.350258 9.006833 11.218840 11.897550 0.000000 6.759954 7.021823 5.399257 6.946575 4.990069 8.764006 6.289686 5.949277 3.433708 9.314675 6.259770 6.190026 3.928605 9.742033 6.334935 6.855951 2.172829 10.725048 6.288011 7.270057 3.443204 11.097319 6.372350 7.846040 1.095350 11.543001 6.354358 8.031698 2.182166 8.780271 6.510357 5.803166 5.023351 9.540239 6.655191 6.977885 2.516804 11.272887 6.573826 7.706444 4.352627 11.895034 6.734003 8.651005 0.000000 6.505832 6.835857 9.271179 5.787030 8.706403 3.914978 6.639184 9.438557 9.628326 3.442578 6.994341 9.819729 9.422131 3.442385 7.335063 9.919281 10.793766 2.179702 7.958759 10.643789 10.441814 2.179681 8.251611 10.731865 11.693137 1.095715 8.533560 11.074193 11.535981 4.343560 6.809287 9.671788 8.610468 4.358787 7.387797 9.845338 11.094569 2.512542 8.460899 11.106441 10.486075 2.513239 8.938001 11.255981 12.627812 0.000000 6.878815 6.888245 5.927983 5.777216 6.606399 6.608383 3.913656 8.471517 6.369988 6.392105 3.442757 9.356001 6.878479 7.809133 3.442249 9.143608 6.167497 7.444026 2.178803 10.737497 7.189226 8.689253 2.180064 10.554392 6.525082 8.529470 1.095783 11.280902 7.032744 5.640032 4.343292 9.095160 7.276245 8.189371 4.355274 8.676554 6.056841 7.585058 2.517189 11.481493 7.801598 9.653799 2.513766 11.175343 6.702901 9.398674 0.000000 6.505139 9.270769 6.834323 8.705701 5.786748 9.437420 9.628816 3.915125 6.641763 9.795986 9.420057 3.442633 6.995429 9.940647 10.797764 3.442349 7.342189 10.622225 10.441596 2.179655 7.963457 10.752053 11.698129 2.179740 8.261425 11.073944 11.539225 1.095713 8.542360 9.628246 8.604359 4.343505 6.805586 9.882908 11.100404 4.358666 7.395527 11.069958 10.484295 2.512477 8.464541 11.290629 12.634866 2.513314 8.950155 11.831127 12.373987 0.000000 6.878236 5.923219 6.886377 6.601651 5.777170 8.467185 6.364220 6.611682 3.913676 9.350557 6.870434 6.384592 3.442765 9.140353 6.165989 7.824359 3.442167 10.732256 7.183428 7.441388 2.178782 10.551114 6.525496 8.706164 2.180056 11.276615 7.031081 8.538632 1.095776 9.088675 7.264941 5.617311 4.343226 8.674211 6.057592 8.210074 4.355294 11.475707 7.794624 7.575103 2.517158 11.172829 6.706620 9.676778 2.513825 12.369748 7.559454 9.409230 0.000000 C24H20P2S3 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 0 446.39932199999964 AuxInfo=1/0/N:26,27,18,22,19,23,10,14,11,15,6,7,4,2;28,29,20,24,21,25,12,16,13,17,8,9,5,3;1/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;/rA:49S0S1S1PPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s22;s19s23;s20s24;s21s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1563057 0.0988603 0.0830864 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= 27495 NPrTT= 134050 LenC2= 22212 LenP2D= 62926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 9.81D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 336 336 336 337 339 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2801.04450883848 -2800.82255407471 0.221954763778 -2800.98719852608 -0.164644451375 -2800.84018063025 0.147017895835 -2801.52928313778 -0.689102507538 -2801.54622017056 -0.016937032773 -2801.57074731251 -0.024527141948 -2801.57122487904 -0.000477566537 -2801.57136937275 -0.000144493710 -2801.57138573555 -0.000016362800 -2801.57161331030 -0.000227574750 -2801.57162796461 -0.000014654311 -2801.57160663552 0.000021329096 -2801.57163343677 -0.000026801252 -2801.57163459961 -0.000001162840 -2801.57163461623 -0.000000016618 -2801.57163461793 -0.000000001702 -2801.57163461797 -0.000000000042 -2801.57163461797 0.000000000002 -2801.57163461801 -0.000000000046 -2801.57163462 20 2.791097000011e+03 -1.359662299599e+04 4.508816709416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434392 IEndB= 434392 NGot= 939524096 MDV= 939243615 LenX= 939243615 LenY= 939106274 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523232 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= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 1.25D+03 1.56D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 3.98D+02 4.10D+00. 147 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 1.48D+00 1.16D-01. 147 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 2.08D-03 3.22D-03. 120 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 3.84D-07 4.50D-05. 21 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 3.96D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 7.81D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 732 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.848 -0.130 374.700 30.085 -0.392 366.226 664.497 -0.471 727.421 175.741 -1.6771029 .004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12152.200S 2018-01-25T08:03:03.000+01:00 -88.08959 -88.04891 -88.04887 -76.44210 -76.44204 -9.93909 -9.93900 -9.93832 -9.93824 -9.92509 -9.92503 -9.92178 -9.92173 -9.92166 -9.92161 -9.92084 -9.92075 -9.92052 -9.92048 -9.92041 -9.92040 -9.91987 -9.91978 -9.91950 -9.91944 -9.91877 -9.91870 -9.91679 -9.91670 -7.68882 -7.64933 -7.64929 -6.41634 -6.41628 -5.71278 -5.70725 -5.69871 -5.67549 -5.67545 -5.66315 -5.66312 -5.66094 -5.66091 -4.63351 -4.63345 -4.63180 -4.63174 -4.63092 -4.63085 -0.79680 -0.79566 -0.78899 -0.78874 -0.73047 -0.72325 -0.69037 -0.69028 -0.68884 -0.68875 -0.68729 -0.68707 -0.66320 -0.65426 -0.62552 -0.58004 -0.57170 -0.55917 -0.55894 -0.55705 -0.55629 -0.55222 -0.55174 -0.51666 -0.50580 -0.47998 -0.47871 -0.46350 -0.45695 -0.41969 -0.41925 -0.41895 -0.41566 -0.41413 -0.41364 -0.40852 -0.40587 -0.38861 -0.38849 -0.38690 -0.38642 -0.38476 -0.38382 -0.37875 -0.35784 -0.34747 -0.34399 -0.33851 -0.33680 -0.32873 -0.32177 -0.31883 -0.31510 -0.31353 -0.31164 -0.31061 -0.30723 -0.30699 -0.29121 -0.24870 -0.24596 -0.24290 -0.24043 -0.23910 -0.23866 -0.23777 -0.23709 -0.22083 -0.20379 -0.19686 -0.19630 -0.19547 -0.11793 -0.09097 -0.06169 -0.05932 -0.05306 -0.05289 -0.05060 -0.04905 -0.04845 -0.04666 -0.01428 -0.01274 0.03000 0.03619 0.04049 0.04542 0.08430 0.08660 0.08901 0.08966 0.10884 0.11218 0.11374 0.11655 0.12356 0.12477 0.12682 0.12736 0.13223 0.13307 0.13339 0.13457 0.13617 0.14018 0.14752 0.15121 0.15787 0.16002 0.17293 0.17346 0.18997 0.19885 0.20944 0.21047 0.21295 0.21971 0.22556 0.22966 0.24268 0.24902 0.24923 0.25474 0.25773 0.26045 0.26067 0.26542 0.26717 0.26751 0.27157 0.28838 0.29031 0.29433 0.30417 0.30929 0.31144 0.31288 0.31718 0.32296 0.32362 0.32896 0.33212 0.34068 0.34238 0.34652 0.34811 0.34995 0.35316 0.35355 0.35632 0.35861 0.36010 0.36843 0.37069 0.37273 0.37595 0.38200 0.38284 0.38544 0.39180 0.39784 0.39952 0.39998 0.40231 0.40539 0.40829 0.41141 0.41312 0.41827 0.42775 0.43031 0.43658 0.43823 0.44374 0.44431 0.44876 0.44964 0.45079 0.45679 0.46063 0.46947 0.47424 0.48196 0.48746 0.49523 0.51834 0.52736 0.52789 0.55227 0.56546 0.57088 0.57385 0.58101 0.58150 0.58553 0.59110 0.59200 0.60021 0.60139 0.60869 0.60964 0.61720 0.61739 0.62253 0.62535 0.63817 0.64533 0.64764 0.65815 0.65893 0.66341 0.67709 0.69359 0.69617 0.70605 0.70796 0.71776 0.71809 0.72501 0.72791 0.73680 0.75344 0.76897 0.79696 0.80658 0.81643 0.83650 0.84692 0.84737 0.87501 0.89795 0.90047 0.90375 0.91413 0.92432 0.93654 0.93691 0.94136 0.94874 0.96179 0.96996 0.97722 0.98216 1.00655 1.01720 1.02935 1.03421 1.03679 1.04317 1.05946 1.06213 1.11607 1.11827 1.12137 1.12572 1.16722 1.17789 1.19469 1.19706 1.25859 1.26832 1.27689 1.28106 1.32204 1.33356 1.33761 1.34721 1.47439 1.48138 1.50142 1.52864 4.67444 4.73560 4.76170 4.77945 4.80920 4.83224 5.14844 5.16521 5.17232 5.19084 5.20181 5.20863 5.24704 5.24935 5.26803 6.41440 6.45274 7.32286 7.34534 7.37259 22.29016 22.29326 22.30408 22.30510 22.52691 22.53608 22.53852 22.54032 22.54331 22.54533 22.54697 22.54758 22.62502 22.62671 22.63518 22.64078 22.65922 22.66225 22.66258 22.66540 22.76006 22.76247 22.76893 22.76964 166.81336 166.86300 191.53039 191.54880 191.58674 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 S S S P P C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.091420 -0.218471 -0.218499 0.053327 0.054716 0.057142 0.073503 0.055861 0.071596 -0.236591 -0.278439 -0.237354 -0.280019 -0.301913 -0.287540 -0.300186 -0.287078 -0.226442 -0.236346 -0.226277 -0.235774 -0.214155 -0.214453 -0.214199 -0.214618 -0.221522 -0.226908 -0.221435 -0.226849 0.258561 0.288367 0.258582 0.289783 0.281057 0.277647 0.280795 0.277877 0.235149 0.246401 0.235140 0.246429 0.235154 0.234354 0.235188 0.234414 0.234109 0.233577 0.234140 0.233617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S S P P C C C C C C C C C C C C C C C C C C C C C C C C -0.091420 -0.218471 -0.218499 0.053327 0.054716 0.057142 0.073503 0.055861 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