Gaussian 09 GINC-KIMIK2020 CBGUSER 000118917 EM64L-G09RevD.01 3-Oct-2017 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 354.25039999999973 0 1 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20487.inp" -scrdir="/scratch/" chk=000118917.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 000118917 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 10 11 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 12 15 14 16 12 14 9 11 34 7 8 10 29 9 12 11 14 13 30 31 32 33 35 36 37 17 38 39 18 40 41 19 20 21 22 23 42 24 43 25 44 26 45 27 46 27 47 28 48 28 49 50 51 1.3857 1.4584 1.3775 1.4623 1.2173 1.2168 1.416 1.4034 1.0153 1.521 1.5136 1.5354 1.1252 1.3645 1.464 1.3558 1.4693 1.4891 1.0969 1.0934 1.0985 1.0998 1.0989 1.0991 1.1156 1.5035 1.1077 1.108 1.5027 1.1074 1.106 1.4021 1.402 1.4031 1.4016 1.3978 1.0884 1.397 1.0912 1.3965 1.0944 1.3983 1.0887 1.3987 1.0886 1.3988 1.0886 1.3993 1.0887 1.3983 1.0885 1.088 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 11 7 7 7 8 8 10 6 6 9 6 6 11 5 5 7 6 6 6 30 30 31 5 5 8 1 1 3 9 9 9 35 35 36 2 2 4 1 1 1 17 17 38 2 2 2 18 18 40 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 15 16 11 34 34 8 10 29 10 29 29 9 12 12 11 14 14 7 13 13 30 31 32 31 32 32 8 33 33 3 7 7 35 36 37 36 37 37 4 8 8 17 38 39 38 39 39 18 40 41 40 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 27 47 47 28 48 48 28 49 49 24 50 50 26 51 51 117.2363 117.52 120.916 119.6311 119.3232 111.2244 110.1171 108.5586 109.7046 108.5374 108.6376 122.3371 116.4519 121.198 122.327 119.3149 118.3305 120.0172 113.4929 126.4764 110.6539 112.0446 110.6082 108.0127 107.3777 107.9727 120.9727 116.2404 122.7793 119.8764 110.7669 129.3537 112.5315 112.6004 111.6761 108.4295 105.5115 105.6117 121.2685 111.2656 127.4516 109.671 101.7568 109.5152 111.8989 112.9527 110.4565 109.3894 109.2773 101.1294 112.5148 113.6651 110.2141 119.7351 120.3025 119.9517 119.7742 120.3327 119.893 119.8276 120.3407 119.8305 119.9694 119.4015 120.627 119.973 119.5708 120.4529 119.9138 120.2356 119.8499 120.2163 119.8073 119.976 120.1132 119.8658 120.021 120.1068 119.8665 120.0267 120.1429 119.8484 120.0086 119.9206 120.0316 120.0477 119.968 120.0056 120.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 14 14 14 11 11 34 34 9 9 34 34 8 8 10 10 29 29 7 7 10 10 29 29 7 7 7 8 8 8 29 29 29 6 6 12 12 6 6 9 9 6 6 14 14 6 6 11 11 5 5 5 7 7 7 1 1 38 38 39 39 2 2 40 40 41 41 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 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 24 24 24 24 25 25 25 25 26 26 26 26 12 12 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 17 17 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 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 3 7 17 38 39 4 8 18 40 41 7 13 7 13 8 33 8 33 9 12 9 12 9 12 11 14 11 14 11 14 30 31 32 30 31 32 30 31 32 5 13 5 13 1 3 1 3 5 33 5 33 2 4 2 4 35 36 37 35 36 37 19 20 19 20 19 20 21 22 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 28 48 28 48 28 49 28 49 24 50 24 50 23 50 23 50 26 51 26 51 25 51 25 51 5.2593 -175.3127 95.5676 -145.814 -28.9095 2.8809 -178.3983 87.3046 -36.2789 -152.5023 5.5272 -173.2203 -178.6415 2.6109 -6.2754 172.752 177.8807 -3.0919 -15.6641 165.635 106.1699 -72.531 -135.0147 46.2844 14.9639 -166.9807 -107.1095 70.9458 134.3272 -47.6174 59.8362 -60.7725 178.7015 -177.4321 61.9593 -58.5668 -58.9308 -179.5395 59.9345 6.363 -175.0655 -174.9967 3.5748 -9.4304 169.9282 171.8528 -8.7886 -4.9796 176.058 176.9467 -2.0156 8.2025 -173.1748 -173.6643 4.9584 -60.4568 62.4602 -178.9109 120.8919 -116.1911 2.4378 -151.1732 30.0178 96.6843 -82.1247 -28.7169 152.4741 -82.5807 97.4736 39.071 -140.8746 165.2307 -14.715 -178.4773 1.9165 0.3359 -179.2703 178.7462 -1.7822 -0.0602 179.4114 -179.4634 1.2009 0.4825 -178.8532 179.3729 -0.9353 -0.5726 179.1191 -0.3015 179.9482 179.3067 -0.4436 -0.2513 179.7782 -179.7163 0.3132 -0.07 179.9854 179.2597 -0.6849 0.2512 -179.8913 -179.4417 0.4157 -0.0091 -179.8718 179.7408 -0.122 0.2864 -179.8509 -179.7432 0.1195 -0.2524 179.8769 179.6921 -0.1787 0.1616 -179.9676 -179.6956 0.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 18575 LenP2D= 55970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00182 0.00240 0.00295 0.00475 0.00769 0.00848 0.01055 0.01152 0.01383 0.01406 0.01481 0.01534 0.01608 0.01678 0.01838 0.01933 0.02016 0.02070 0.02083 0.02093 0.02101 0.02105 0.02107 0.02111 0.02112 0.02114 0.02116 0.02118 0.02121 0.02133 0.02189 0.02221 0.02273 0.02347 0.03135 0.05180 0.05196 0.05541 0.05632 0.05735 0.06249 0.06633 0.06697 0.06944 0.07002 0.07250 0.07341 0.07531 0.11280 0.11858 0.13984 0.14499 0.14790 0.15044 0.15571 0.15700 0.15809 0.15975 0.15993 0.15994 0.15997 0.15999 0.16000 0.16004 0.16008 0.16018 0.16045 0.16056 0.16115 0.16162 0.16439 0.18687 0.21847 0.21994 0.22030 0.22081 0.22340 0.22740 0.23040 0.23301 0.23491 0.24026 0.24217 0.24478 0.24925 0.24943 0.25099 0.25362 0.26034 0.27357 0.28055 0.28791 0.29864 0.30393 0.31041 0.31095 0.31689 0.32163 0.32225 0.32944 0.32951 0.33023 0.33146 0.33496 0.33716 0.33739 0.33801 0.33879 0.34080 0.34322 0.34502 0.34640 0.34932 0.34966 0.34974 0.34978 0.34988 0.35002 0.35039 0.35174 0.35364 0.36260 0.37537 0.38817 0.40948 0.41638 0.41709 0.41792 0.41924 0.42517 0.44011 0.44751 0.45089 0.45299 0.45624 0.45815 0.45939 0.46015 0.46123 0.48882 0.50317 0.51336 0.52253 0.64774 0.86359 0.96744 RFO step: Lambda=-1.04206700D-08. 1 2 0.00084411 0.00000023 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.66859 2.83989 2.65656 2.84247 2.39431 2.38915 2.65692 2.63026 1.92710 2.91046 2.88756 2.94613 2.08253 2.62274 2.77957 2.59182 2.78588 2.85945 2.08652 2.08911 2.08738 2.06663 2.09078 2.08593 2.08065 2.86089 2.08219 2.08532 2.86036 2.08543 2.08178 2.68187 2.67962 2.68241 2.67939 2.66914 2.07075 2.66967 2.07319 2.66877 2.07100 2.66998 2.07330 2.67389 2.07084 2.67299 2.07083 2.67431 2.07079 2.67265 2.07080 2.07116 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0.00004 0.00001 -0.00010 0.00011 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00008 0.00002 0.00007 0.00003 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00005 -0.00006 -0.00007 -0.00014 0.00000 0.00044 0.00042 0.00042 -0.00011 -0.00018 -0.00013 -0.00019 0.00009 0.00014 0.00010 0.00015 0.00009 0.00010 0.00011 0.00011 0.00010 0.00011 -0.00012 -0.00012 -0.00016 -0.00015 -0.00012 -0.00012 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00009 0.00001 0.00009 -0.00036 -0.00045 -0.00036 -0.00045 0.00004 -0.00001 0.00003 -0.00002 -0.00027 -0.00012 -0.00026 -0.00012 0.00009 0.00007 0.00021 0.00002 0.00000 0.00014 -0.00006 -0.00009 -0.00002 -0.00005 -0.00013 -0.00016 0.00071 0.00071 0.00072 0.00072 0.00077 0.00077 -0.00005 0.00000 -0.00002 0.00003 0.00006 0.00010 0.00003 0.00007 -0.00003 -0.00005 -0.00003 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.66854 2.84003 2.65656 2.84251 2.39434 2.38916 2.65693 2.63027 1.92710 2.91048 2.88756 2.94614 2.08254 2.62272 2.77960 2.59182 2.78589 2.85945 2.08652 2.08911 2.08737 2.06663 2.09077 2.08593 2.08066 2.86085 2.08219 2.08530 2.86037 2.08544 2.08178 2.68189 2.67961 2.68243 2.67938 2.66912 2.07075 2.66968 2.07319 2.66876 2.07100 2.66999 2.07330 2.67390 2.07084 2.67298 2.07083 2.67432 2.07079 2.67264 2.07080 2.07116 2.07112 2.02518 2.02753 2.13498 2.05620 2.07830 1.92421 1.93389 1.89968 1.92575 1.90897 1.87025 2.11953 2.08054 2.08180 2.10349 2.13530 2.04239 2.07006 1.99945 2.21295 1.92111 1.93516 1.92187 1.89761 1.89151 1.89574 2.11179 2.05069 2.11993 2.12086 1.93885 2.22347 1.93597 1.93545 1.94106 1.89859 1.90828 1.84173 2.14078 1.94038 2.20200 1.94736 1.79607 1.88379 1.94981 1.94780 1.93258 1.94444 1.88179 1.79816 1.94884 1.95113 1.93295 2.10232 2.10159 2.07927 2.10248 2.10123 2.07947 2.10048 2.07667 2.10595 2.10455 2.08524 2.09339 2.09970 2.07728 2.10613 2.10490 2.08587 2.09241 2.09742 2.09203 2.09373 2.09381 2.09457 2.09480 2.09812 2.09142 2.09364 2.09343 2.09446 2.09529 2.09084 2.09685 2.09549 2.09074 2.09663 2.09581 0.04375 -3.10078 1.59978 -2.59038 -0.54629 0.00315 3.13652 1.63342 -0.51073 -2.55539 0.18133 -2.92197 -3.13918 0.04070 -0.19184 2.90800 3.13085 -0.05250 -0.43150 2.76569 1.70551 -1.38048 -2.52537 0.67182 0.42067 -2.79097 -1.72112 1.35042 2.50893 -0.70272 1.02707 -1.07329 3.11139 -3.12000 1.06283 -1.03568 -1.04314 3.13969 1.04117 0.15677 -3.02830 -3.04045 0.05765 -0.06215 3.07630 3.13382 -0.01092 -0.14120 3.04382 3.06682 -0.03135 0.10887 -3.04130 -3.10047 0.03256 -0.16591 1.94576 -2.29373 3.01766 -1.15386 0.88984 -1.57097 1.57271 2.71233 -0.42717 0.53813 -2.60137 -1.51689 1.62734 0.58835 -2.55061 2.76482 -0.37413 3.13988 0.01217 -0.00377 -3.13149 -3.13958 -0.00207 0.00407 3.14158 3.14076 0.01193 -0.00343 -3.13227 -3.14155 -0.00211 0.00264 -3.14110 0.00191 3.14089 3.12940 -0.01482 -0.00251 -3.14063 -3.14000 0.00507 0.00288 3.14130 3.13150 -0.01327 -0.00128 -3.14000 -3.14072 0.00375 -0.00030 3.13930 -3.13927 0.00033 0.00060 -3.13901 3.13871 -0.00089 -0.00148 3.13858 -3.13989 0.00017 0.00068 -3.13938 3.13940 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002881 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180946e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 10 11 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 12 15 14 16 12 14 9 11 34 7 8 10 29 9 12 11 14 13 30 31 32 33 35 36 37 17 38 39 18 40 41 19 20 21 22 23 42 24 43 25 44 26 45 27 46 27 47 28 48 28 49 50 51 1.4122 1.5028 1.4058 1.5042 1.267 1.2643 1.406 1.3919 1.0198 1.5401 1.528 1.559 1.102 1.3879 1.4709 1.3715 1.4742 1.5132 1.1041 1.1055 1.1046 1.0936 1.1064 1.1038 1.101 1.5139 1.1018 1.1035 1.5136 1.1036 1.1016 1.4192 1.418 1.4195 1.4179 1.4124 1.0958 1.4127 1.0971 1.4122 1.0959 1.4129 1.0971 1.415 1.0958 1.4145 1.0958 1.4152 1.0958 1.4143 1.0958 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 9 9 11 7 7 7 8 8 10 6 6 9 6 6 11 5 5 7 6 6 6 30 30 31 5 5 8 1 1 3 9 9 9 35 35 36 2 2 4 1 1 1 17 17 38 2 2 2 18 18 40 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 15 16 11 34 34 8 10 29 10 29 29 9 12 12 11 14 14 7 13 13 30 31 32 31 32 32 8 33 33 3 7 7 35 36 37 36 37 37 4 8 8 17 38 39 38 39 39 18 40 41 40 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 27 47 47 28 48 48 28 49 49 24 50 50 26 51 51 116.0354 116.1694 122.324 117.8128 119.0781 110.2478 110.8024 108.8442 110.3385 109.3769 107.1581 121.4396 119.2052 119.2796 120.5207 122.3435 117.021 118.606 114.5608 126.7912 110.0712 110.8767 110.1154 108.7249 108.3754 108.6173 120.9965 117.4955 121.4634 121.5177 111.0847 127.3974 110.9249 110.8945 111.2125 108.7804 109.3421 105.5171 122.6581 111.1758 126.1641 111.576 102.9095 107.9379 111.7149 111.5966 110.7267 111.4079 107.8188 103.0299 111.6592 111.7908 110.7487 120.4563 120.4107 119.1329 120.4649 120.3896 119.1453 120.3488 118.9868 120.6596 120.5823 119.4756 119.9417 120.3039 119.0194 120.6725 120.6017 119.5111 119.8871 120.1735 119.8643 119.962 119.9663 120.0103 120.0231 120.2135 119.8297 119.9566 119.9444 120.0041 120.0513 119.7959 120.141 120.0631 119.7909 120.128 120.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 16 16 14 14 14 11 11 34 34 9 9 34 34 8 8 10 10 29 29 7 7 10 10 29 29 7 7 7 8 8 8 29 29 29 6 6 12 12 6 6 9 9 6 6 14 14 6 6 11 11 5 5 5 7 7 7 1 1 38 38 39 39 2 2 40 40 41 41 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 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 24 24 24 24 25 25 25 25 26 26 26 12 12 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 17 17 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 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 3 7 17 38 39 4 8 18 40 41 7 13 7 13 8 33 8 33 9 12 9 12 9 12 11 14 11 14 11 14 30 31 32 30 31 32 30 31 32 5 13 5 13 1 3 1 3 5 33 5 33 2 4 2 4 35 36 37 35 36 37 19 20 19 20 19 20 21 22 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 28 48 28 48 28 49 28 49 24 50 24 50 23 50 23 50 26 51 26 51 25 51 25 2.5067 -177.6566 91.6632 -148.4147 -31.2958 0.1881 179.7094 93.5629 -29.2864 -146.4375 10.3962 -167.4065 -179.8544 2.343 -10.9965 166.6081 179.3788 -3.0166 -24.7285 158.4567 97.7127 -79.1021 -144.699 38.4861 24.1098 -159.9044 -98.6038 77.382 143.7582 -40.256 58.8477 -61.4938 178.2704 -178.764 60.8946 -59.3413 -59.7667 179.8918 59.656 8.9816 -173.5142 -174.2059 3.2983 -3.5403 176.2846 179.5752 -0.5999 -8.0927 174.3985 175.714 -1.7949 6.2528 -174.2465 -177.6287 1.872 -9.5111 111.4799 -131.4334 172.8979 -66.1111 50.9756 -90.0063 90.1151 155.4062 -24.4725 30.8401 -149.0385 -86.9521 93.199 33.6684 -146.1805 158.3686 -21.4804 179.9051 0.697 -0.2147 -179.4229 -179.8882 -0.1243 0.2316 179.9955 179.9541 0.6863 -0.1951 -179.4629 -179.9991 -0.1224 0.15 -179.9733 0.1103 179.9612 179.3051 -0.844 -0.1432 -179.9457 -179.906 0.2915 0.1642 179.9805 179.4198 -0.764 -0.0731 -179.9085 -179.9494 0.2152 -0.0193 179.8683 -179.8701 0.0175 0.0355 -179.8522 179.8379 -0.0498 -0.0852 179.8262 -179.9012 0.0102 0.0395 -179.8719 179.8748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25039999999973 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2493728 0.0913979 0.0769856 -10.01556 -10.01427 -9.96760 -9.95470 -9.94980 -9.94964 -9.91130 -9.91121 -9.91063 -9.90964 -9.90832 -9.90244 -9.90206 -9.90172 -9.90135 -9.90089 -9.90068 -9.90007 -9.89999 -9.89766 -9.89590 -9.89430 -9.86398 -1.01675 -1.01660 -0.93361 -0.93341 -0.89643 -0.78407 -0.78358 -0.75820 -0.74276 -0.70814 -0.70408 -0.67690 -0.67679 -0.66796 -0.64947 -0.63980 -0.62761 -0.58908 -0.56906 -0.54998 -0.54869 -0.54824 -0.53652 -0.52913 -0.49824 -0.49259 -0.46542 -0.46317 -0.45343 -0.45107 -0.44320 -0.42844 -0.42014 -0.41835 -0.41052 -0.40604 -0.40226 -0.39578 -0.39462 -0.39168 -0.39077 -0.38162 -0.37494 -0.37350 -0.37220 -0.36418 -0.35964 -0.35676 -0.34742 -0.34485 -0.33675 -0.32859 -0.32304 -0.32130 -0.31231 -0.30970 -0.30740 -0.30413 -0.29789 -0.29279 -0.28496 -0.28025 -0.24897 -0.24795 -0.24162 -0.22702 -0.22644 -0.22564 -0.22244 -0.21977 -0.21467 -0.17921 -0.08253 -0.04184 -0.03804 -0.03487 -0.03342 -0.03334 0.03405 0.04361 0.05004 0.07310 0.07701 0.09081 0.09988 0.10151 0.10490 0.10631 0.10796 0.11638 0.12316 0.12571 0.13458 0.13753 0.14054 0.14168 0.14236 0.14714 0.14960 0.15439 0.15579 0.16301 0.16544 0.16800 0.17289 0.17898 0.18095 0.18551 0.18674 0.19171 0.19309 0.20109 0.20262 0.20479 0.21325 0.22286 0.22546 0.22928 0.23260 0.23945 0.24128 0.24867 0.25263 0.25607 0.26694 0.27046 0.27213 0.27335 0.27486 0.28529 0.28846 0.29094 0.29598 0.30268 0.30753 0.31077 0.31334 0.32041 0.32320 0.32564 0.33872 0.34271 0.34467 0.34895 0.35247 0.35293 0.35615 0.36539 0.36857 0.37260 0.37408 0.37600 0.37711 0.38195 0.38962 0.39348 0.39514 0.39839 0.40537 0.40777 0.40928 0.41404 0.42007 0.42311 0.42500 0.42914 0.43994 0.44603 0.44929 0.45387 0.45583 0.46848 0.47225 0.48729 0.49019 0.49070 0.49870 0.50720 0.51043 0.51385 0.51547 0.52245 0.53126 0.54123 0.55528 0.56038 0.58142 0.58811 0.59267 0.60562 0.61749 0.62264 0.62477 0.63079 0.64449 0.64816 0.65441 0.66180 0.66771 0.67132 0.67240 0.68190 0.70214 0.71794 0.73321 0.73995 0.76816 0.78039 0.79829 0.80172 0.80320 0.81359 0.81864 0.84785 0.85754 0.88267 0.88814 0.89840 0.90044 0.90949 0.91381 0.91788 0.93277 0.94484 0.95371 0.95960 0.96450 0.96962 0.98037 0.99656 1.00487 1.01018 1.02320 1.03281 1.03668 1.04964 1.06086 1.07789 1.08472 1.09494 1.11652 1.11964 1.13438 1.13737 1.14726 1.15771 1.17365 1.18998 1.19891 1.21229 1.22642 1.22849 1.26390 1.27335 1.28271 1.29227 1.30679 1.32969 1.34172 1.35802 1.36590 1.36926 1.43536 1.49353 1.49655 1.55765 1.70430 1.72548 1.79673 1.83048 22.30865 22.31451 22.34701 22.45252 22.52893 22.53061 22.55942 22.56072 22.57303 22.58855 22.60285 22.60948 22.63700 22.66200 22.66799 22.66897 22.68619 22.69071 22.72677 22.73723 22.77227 22.79821 22.80053 31.47871 41.53382 41.55164 41.59044 41.59144 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 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.2783 -0.1296 0.0228 1.2850 -142.7170 -164.0003 -154.2922 12.7252 -3.0893 3.9474 10.9528 -10.3304 -0.6224 12.7252 -3.0893 3.9474 -111.9233 73.3179 -8.5530 -15.7392 -67.4823 -8.3667 34.2324 -7.7167 -13.7707 14.6277 -4624.9345 -9715.1041 -3528.6749 1440.6437 591.6509 1263.5838 -1933.9041 674.6244 -1975.6759 -2740.2509 -1390.7371 -2051.3325 -815.3333 223.3749 348.9883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25039999999973 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369302 0.0872132 0.0718341 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= 309 309 309 310 310 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 18286 LenP2D= 54751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1243.77031638346 -1243.93300169088 -0.162685307413 -1244.03154886791 -0.098547177035 -1243.27599882657 0.755550041340 -1244.21301875542 -0.937019928850 -1244.27383351446 -0.060814759045 -1244.27887040505 -0.005036890590 -1244.27950435960 -0.000633954547 -1244.27952969514 -0.000025335535 -1244.27953825741 -0.000008562276 -1244.27960263220 -0.000064374789 -1244.27961312435 -0.000010492147 -1244.27960831548 0.000004808865 -1244.27961372594 -0.000005410451 -1244.27961393379 -0.000000207855 -1244.27961393445 -0.000000000660 -1244.27961393450 -0.000000000046 -1244.27961393456 -0.000000000063 -1244.27961393 18 1.239470101359e+03 -7.868444165523e+03 2.901681931800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. -5.02912632e-01 -5.09871039e-02 8.98389228e-03 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016431270 -0.012127126 -0.004322881 -0.000003306 0.024402223 0.000565726 -0.049247476 0.049239678 0.002359245 -0.010257369 -0.069101759 0.010721641 0.015516543 0.000854029 -0.003530150 0.009004691 0.001952930 0.011082150 0.010444512 -0.000272520 0.000600794 0.010043931 0.001241637 0.001038743 -0.014174239 -0.013469625 0.001822449 0.008992133 0.002701937 -0.007079529 -0.020848762 -0.004463013 0.002347829 0.024683591 -0.035186530 -0.001030895 -0.009549847 0.025579485 0.000956364 -0.007655054 0.046313365 -0.003736276 0.004700452 0.002544139 -0.010380300 0.009892992 0.000546139 0.008424445 -0.003603296 0.003535507 -0.007795636 0.003468638 0.001243158 0.011607011 -0.001461503 0.003143730 -0.002759761 0.002022920 -0.008265789 -0.002443235 -0.007366717 -0.008691140 0.004593680 0.003120755 0.004496057 0.000865061 -0.000854901 0.010023128 0.003531726 0.003653107 -0.006687497 0.005422960 -0.004803221 -0.007220201 -0.003855276 0.006769123 0.006170822 -0.005815140 0.002657894 0.002680144 0.009694019 0.002234793 -0.003472546 -0.009759034 -0.008176371 -0.004259118 -0.009614367 0.000868485 0.004334554 -0.000867586 -0.007180679 -0.003062572 -0.002773154 0.002797756 -0.001947599 -0.000483485 0.002866188 0.003404077 -0.000529556 -0.003504733 0.001084707 0.001021794 -0.003143198 -0.006040688 -0.003084095 -0.001961889 -0.005202934 0.004461774 0.001999743 -0.010936681 0.000371845 -0.000933891 0.005072156 0.001025780 0.002995851 0.000340618 0.002114029 0.000066226 0.000636598 -0.001865807 0.003442720 -0.005454168 -0.002685815 -0.002567418 0.003210076 -0.003801790 0.000307801 -0.002172437 -0.000726872 0.000829452 0.000080412 0.000886299 0.002437832 0.003966911 0.002884478 -0.000815868 0.004615740 0.001949196 0.001939183 -0.003449783 0.003105170 -0.002088019 -0.003958861 -0.001793182 0.003440589 0.002308192 -0.003021113 0.001224872 0.001315953 0.005138162 0.001343713 -0.001595513 -0.004837436 0.069101759 0.011337276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.30097398290 -1244.30098677149 -0.000012788594 -1244.30098665353 0.000000117967 -1244.30098680088 -0.000000147352 -1244.30098681171 -0.000000010832 -1244.30098681341 -0.000000001698 -1244.30098681348 -0.000000000068 -1244.30098681347 0.000000000009 -1244.30098681 8 1.238108930101e+03 -7.763272306445e+03 2.850034787509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.950283 -9.948938 -9.916656 -9.915459 -9.914754 -9.913752 -9.910527 -9.907715 -9.907312 -9.907020 -9.907010 -9.906474 -9.906320 -9.906128 -9.905656 -9.905076 -9.902396 -9.901931 -9.870252 -0.989995 -0.987127 -0.913180 -0.910401 -0.903790 -0.777487 -0.776593 -0.751318 -0.740331 -0.703132 -0.699726 -0.673774 -0.673065 -0.665739 -0.645848 -0.633275 -0.625172 -0.591733 -0.569163 -0.548573 -0.546468 -0.545823 -0.533277 -0.526710 -0.497317 -0.490941 -0.459184 -0.458345 -0.448951 -0.442381 -0.440098 -0.426470 -0.415940 -0.414976 -0.408752 -0.406078 -0.400965 -0.393881 -0.390705 -0.388026 -0.383400 -0.373092 -0.372542 -0.368832 -0.363396 -0.361419 -0.355912 -0.353312 -0.350713 -0.345432 -0.340441 -0.325351 -0.323346 -0.320955 -0.309628 -0.308545 -0.307611 -0.303329 -0.298055 -0.294800 -0.286048 -0.282069 -0.247093 -0.243183 -0.237578 -0.226372 -0.225572 -0.225035 -0.224455 -0.218647 -0.212032 -0.180612 -0.088461 -0.047792 -0.045769 -0.042737 -0.037437 -0.036650 0.029715 0.035694 0.040978 0.064627 0.065660 0.093594 0.098275 0.098598 0.101701 0.104069 0.108116 0.112653 0.121030 0.128710 0.130159 0.131400 0.132214 0.138812 0.139265 0.143249 0.147702 0.149530 0.152107 0.156895 0.159986 0.162808 0.165541 0.170264 0.176860 0.178842 0.182041 0.185949 0.187970 0.193485 0.195702 0.199195 0.209008 0.221492 0.224761 0.226742 0.230844 0.234818 0.239127 0.244749 0.252618 0.259757 0.263291 0.264680 0.268015 0.272949 0.278461 0.284506 0.287925 0.288409 0.292475 0.295055 0.299839 0.303762 0.306112 0.316273 0.319830 0.323869 0.329016 0.332141 0.339240 0.344286 0.345579 0.348504 0.348658 0.353935 0.356583 0.364159 0.367441 0.368705 0.369477 0.372017 0.382406 0.384092 0.385938 0.388787 0.398576 0.402204 0.403380 0.405889 0.408136 0.410780 0.416330 0.422764 0.429698 0.434685 0.441938 0.443460 0.452784 0.460986 0.466055 0.468011 0.474181 0.481303 0.490294 0.494366 0.494579 0.497279 0.506654 0.517060 0.527286 0.537779 0.548631 0.556931 0.563375 0.569254 0.584351 0.594322 0.609884 0.614771 0.619134 0.622011 0.627903 0.629967 0.638997 0.650660 0.655525 0.666933 0.669144 0.687528 0.690296 0.709342 0.719037 0.729338 0.762296 0.763051 0.779012 0.787246 0.792366 0.794696 0.805634 0.833486 0.849040 0.859191 0.884420 0.892419 0.902060 0.904168 0.911484 0.915072 0.920807 0.934289 0.948764 0.957665 0.966698 0.970935 0.984139 0.987470 0.998412 1.003169 1.017366 1.025861 1.026882 1.045271 1.058587 1.067743 1.085973 1.100493 1.110065 1.111810 1.118116 1.131628 1.133888 1.146481 1.149579 1.163922 1.175880 1.177356 1.192344 1.230228 1.231649 1.247207 1.274788 1.281526 1.302412 1.304945 1.327649 1.334106 1.343357 1.374780 1.417128 1.469748 1.489266 1.518099 1.708152 1.732911 1.788816 1.810667 22.301720 22.309660 22.333081 22.433211 22.523263 22.524066 22.551068 22.552842 22.570281 22.586510 22.599602 22.606241 22.625644 22.645931 22.655726 22.660322 22.672930 22.674884 22.712871 22.723928 22.742463 22.775953 22.776860 31.471704 41.536133 41.543458 41.577791 41.585227 29.115529 29.115609 29.117278 29.117053 22.044970 15.956038 15.955968 15.956623 15.954589 15.957737 15.957751 15.953603 15.953871 15.955400 15.955403 15.957770 15.956252 15.955196 15.956250 15.955902 15.955567 15.955265 15.955537 15.955916 15.955934 15.954731 15.954761 15.956156 2.467537 2.461829 2.763731 2.746009 1.961225 1.501207 1.501551 1.552478 1.655429 1.596960 1.615854 1.607317 1.607388 1.584457 1.553487 1.692478 1.567474 1.628386 1.596360 1.501437 1.431126 1.432827 1.597821 1.505906 1.626898 1.609658 1.080684 1.079782 1.431958 1.475919 1.334069 1.476394 1.363014 1.368046 1.376004 1.533038 1.266371 1.740866 1.835655 1.763508 1.334309 1.209150 1.207504 1.197768 1.307482 1.313102 1.390723 1.589739 1.342506 1.507311 1.435166 1.136483 1.079548 1.316704 1.462591 1.469179 1.483392 1.588809 1.387885 1.336465 1.842664 1.730113 2.082676 2.240585 1.610204 1.523433 1.412003 1.168659 1.455140 1.953638 2.271034 1.683701 1.831443 1.739292 1.543813 1.899189 1.374458 1.375301 1.285079 2.047745 1.886853 2.042770 2.048880 1.201846 1.223158 1.237589 1.524085 1.378303 1.517682 1.703586 1.607842 1.169791 1.178300 1.140889 1.108049 1.227849 1.205484 1.418854 1.644182 1.212324 1.380619 1.404280 1.281056 1.358668 1.256649 1.056022 1.300250 1.656010 1.636321 1.414227 1.357916 1.520383 1.296385 1.721132 1.831570 1.332620 1.023137 1.193326 1.191295 1.266759 1.381742 1.420016 1.475840 1.380797 1.731730 1.648315 1.399279 1.633734 1.481236 1.357641 1.492194 1.269440 1.306837 1.730469 1.770061 1.770126 1.692959 1.434351 1.780474 1.421121 1.735628 1.630646 1.834008 1.618521 1.664021 1.944959 1.920608 1.903080 1.696249 1.831791 1.781471 1.755208 1.722673 1.826781 2.072348 1.709223 1.710675 1.803116 1.758812 1.695964 1.771466 1.868585 1.770453 1.914164 1.767555 1.784173 1.965685 2.078224 2.135874 2.140503 2.136817 1.906429 2.220697 2.593081 2.124388 1.976809 2.013076 1.744282 1.808363 2.032890 1.929369 2.286814 2.436665 2.304196 2.196465 2.077635 2.507074 2.702101 2.030698 2.070322 2.396171 2.216642 2.740263 2.428455 2.597071 2.272880 2.229898 2.258387 2.228210 1.929045 1.975233 2.220535 2.083335 2.384374 2.777370 2.763051 2.593456 2.695397 2.671864 2.568250 2.648301 2.680701 2.522529 2.760242 2.621167 2.731301 2.844709 2.949363 2.870488 2.872821 2.927000 2.920123 2.971605 2.900624 2.888283 2.872999 2.882591 2.813559 2.911324 2.899104 2.970038 2.912001 2.900178 2.976926 2.982340 2.858709 2.769289 2.836930 2.659703 2.730458 2.661285 2.730092 2.820586 2.710228 2.745011 2.915586 2.890855 2.789964 2.685416 2.579005 2.773685 2.751253 2.781564 2.849092 2.993069 2.793155 3.024178 2.809848 2.719991 2.805648 3.039154 2.958287 3.619901 3.066350 2.947353 3.301795 5.102956 5.122304 5.337624 5.379436 57.409121 57.408378 57.407627 57.409397 57.409913 57.409735 57.405272 57.406278 57.400341 57.402907 57.399311 57.401596 57.387796 57.387509 57.386710 57.387426 57.395561 57.395566 57.406448 57.395887 57.395351 57.381291 57.381307 80.071982 105.847974 105.846671 105.839849 105.839368 1.238108930101D+03 PT31622.900S Tue Oct 3 11:14:41 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85934 0.94241 0.89969 1.09875 1.08276 1.26674 0.25206 0.27552 0.48011 1.13233 0.85930 0.94511 0.89689 0.98093 1.20263 1.26151 0.13275 0.36910 0.48029 1.13241 0.85926 0.96622 0.84666 1.20114 1.17438 1.04743 0.34251 0.29897 0.38663 1.13241 0.85927 0.96580 0.84392 1.30145 1.07235 1.04888 0.44389 0.20648 0.38326 1.15910 0.83121 0.82149 0.74232 0.98974 0.97292 1.16477 0.13731 0.08472 0.46201 1.17424 0.81397 0.71609 0.67294 0.90087 0.85645 0.89092 0.05767 -0.01143 0.07966 1.17422 0.81390 0.73909 0.42552 0.90966 0.88143 0.85119 -0.12936 0.00358 0.24388 1.17425 0.81393 0.74468 0.40031 0.89846 0.89883 0.83823 -0.05024 -0.22940 0.21757 1.17443 0.81388 0.76311 0.35707 0.95912 0.81086 0.77764 -0.01235 -0.05622 0.18503 1.17423 0.81418 0.72537 0.70234 0.93013 0.93915 0.85253 0.23970 0.25281 0.13064 1.17438 0.81403 0.75554 0.53879 0.88193 0.92419 0.78453 0.14183 0.16213 0.21756 1.17449 0.81371 0.79852 0.23187 0.80033 0.93986 0.75690 0.08009 0.11266 0.15873 1.17410 0.81429 0.71833 0.73149 0.87822 0.96504 0.92348 0.17017 0.26857 0.20325 1.17449 0.81374 0.80064 0.23771 0.85852 0.88474 0.75735 0.10703 0.08150 0.16001 1.17435 0.81408 0.74274 0.67910 0.95780 0.72111 0.93591 0.18392 0.10416 0.12775 1.17436 0.81406 0.74275 0.70270 0.75745 0.91509 0.93976 0.09767 0.21896 0.13145 1.17437 0.81398 0.76099 0.35273 0.79547 0.92359 0.88563 0.14151 -0.17683 -0.12628 1.17436 0.81398 0.75936 0.34618 0.84970 0.87660 0.88162 0.04827 -0.10916 -0.12193 1.17436 0.81405 0.75212 0.54234 0.79522 0.91996 0.91469 0.23617 0.14931 0.13614 1.17435 0.81402 0.75277 0.53598 0.78094 0.93838 0.91090 0.20361 0.20351 0.04142 1.17437 0.81398 0.75455 0.55279 0.84795 0.86474 0.91322 0.21786 0.13694 0.08761 1.17437 0.81404 0.75453 0.53315 0.83955 0.88087 0.90558 0.19039 0.22157 0.10455 1.17439 0.81413 0.75671 0.50380 0.78187 0.93165 0.90722 0.20100 0.13726 0.01124 1.17439 0.81411 0.75571 0.51061 0.78330 0.92230 0.91560 0.22901 0.05632 0.06901 1.17438 0.81411 0.75584 0.51156 0.83639 0.88151 0.90450 0.14149 0.18331 0.03715 1.17438 0.81413 0.75586 0.50900 0.84441 0.87253 0.90560 0.19543 0.08961 0.06857 1.17439 0.81415 0.75584 0.51874 0.78510 0.90988 0.92592 0.21285 -0.00550 0.15354 1.17440 0.81414 0.75663 0.51911 0.83285 0.86720 0.91864 0.12060 0.07583 0.15981 0.50272 0.24925 0.51327 0.24427 0.51545 0.26691 0.51177 0.23320 0.50780 0.21487 0.49816 0.18854 0.50870 0.25567 0.50835 0.25252 0.49127 0.18247 0.51203 0.25262 0.50596 0.25121 0.50769 0.25561 0.51437 0.26618 0.51949 0.24250 0.51535 0.22702 0.51120 0.20416 0.51961 0.24070 0.51964 0.25059 0.51962 0.24982 0.51941 0.24938 0.51969 0.25051 0.51967 0.24848 0.51955 0.24813 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.289679 -0.260840 -0.255621 -0.257698 -0.365596 -0.151382 0.086901 0.293394 0.227416 -0.761085 -0.394891 0.132836 -0.846936 0.124256 -0.440913 -0.494255 0.454833 0.481026 -0.434363 -0.355880 -0.364015 -0.418607 -0.219266 -0.230370 -0.240226 -0.229518 -0.244912 -0.239206 0.248033 0.242453 0.217636 0.255029 0.277330 0.313299 0.235627 0.239132 0.326256 0.235344 0.242839 0.236692 0.219453 0.238010 0.257624 0.284637 0.239688 0.229767 0.230563 0.231211 0.229799 0.231850 0.232321 0.00000 -10.01682 -10.01529 -9.97247 -9.95598 -9.95028 -9.94894 -9.91666 -9.91546 -9.91475 -9.91375 -9.91053 -9.90772 -9.90731 -9.90702 -9.90701 -9.90647 -9.90632 -9.90613 -9.90566 -9.90508 -9.90240 -9.90193 -9.87025 -0.99000 -0.98713 -0.91318 -0.91040 -0.90379 -0.77749 -0.77659 -0.75132 -0.74033 -0.70313 -0.69973 -0.67377 -0.67306 -0.66574 -0.64585 -0.63328 -0.62517 -0.59173 -0.56916 -0.54857 -0.54647 -0.54582 -0.53328 -0.52671 -0.49732 -0.49094 -0.45918 -0.45835 -0.44895 -0.44238 -0.44010 -0.42647 -0.41594 -0.41498 -0.40875 -0.40608 -0.40096 -0.39388 -0.39070 -0.38803 -0.38340 -0.37309 -0.37254 -0.36883 -0.36340 -0.36142 -0.35591 -0.35331 -0.35071 -0.34543 -0.34044 -0.32535 -0.32335 -0.32095 -0.30963 -0.30854 -0.30761 -0.30333 -0.29805 -0.29480 -0.28605 -0.28207 -0.24709 -0.24318 -0.23758 -0.22637 -0.22557 -0.22503 -0.22445 -0.21865 -0.21203 -0.18061 -0.08846 -0.04779 -0.04577 -0.04274 -0.03744 -0.03665 0.02971 0.03569 0.04098 0.06463 0.06566 0.09359 0.09828 0.09860 0.10170 0.10407 0.10812 0.11265 0.12103 0.12871 0.13016 0.13140 0.13221 0.13881 0.13927 0.14325 0.14770 0.14953 0.15211 0.15690 0.15999 0.16281 0.16554 0.17026 0.17686 0.17884 0.18204 0.18595 0.18797 0.19348 0.19570 0.19920 0.20901 0.22149 0.22476 0.22674 0.23084 0.23482 0.23913 0.24475 0.25262 0.25976 0.26329 0.26468 0.26801 0.27295 0.27846 0.28451 0.28792 0.28841 0.29248 0.29505 0.29984 0.30376 0.30611 0.31627 0.31983 0.32387 0.32902 0.33214 0.33924 0.34429 0.34558 0.34850 0.34866 0.35393 0.35658 0.36416 0.36744 0.36871 0.36948 0.37202 0.38241 0.38409 0.38594 0.38879 0.39858 0.40220 0.40338 0.40589 0.40814 0.41078 0.41633 0.42276 0.42970 0.43468 0.44194 0.44346 0.45278 0.46099 0.46606 0.46801 0.47418 0.48130 0.49029 0.49437 0.49458 0.49728 0.50665 0.51706 0.52729 0.53778 0.54863 0.55693 0.56338 0.56925 0.58435 0.59432 0.60988 0.61477 0.61913 0.62201 0.62790 0.62997 0.63900 0.65066 0.65553 0.66693 0.66914 0.68753 0.69030 0.70934 0.71904 0.72934 0.76230 0.76305 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85923 0.95027 0.91257 1.08009 1.06914 1.25531 0.25716 0.28328 0.47759 1.13243 0.85923 0.95087 0.91255 0.97185 1.17738 1.25548 0.15636 0.37549 0.48072 1.13250 0.85919 0.96790 0.87343 1.17304 1.16319 1.04724 0.35293 0.32505 0.39954 1.13251 0.85919 0.97004 0.86483 1.28767 1.04440 1.04911 0.45743 0.22999 0.39498 1.15911 0.83118 0.82536 0.73182 0.99503 0.97694 1.15555 0.14696 0.08978 0.46279 1.17427 0.81402 0.71536 0.68724 0.91089 0.84491 0.88082 0.10294 0.01495 0.07148 1.17427 0.81396 0.73823 0.45202 0.89400 0.87235 0.85107 -0.13087 -0.02415 0.22664 1.17430 0.81398 0.74593 0.41545 0.89269 0.89006 0.83147 -0.07282 -0.21766 0.21897 1.17446 0.81392 0.76438 0.35528 0.95140 0.80883 0.77088 -0.04536 -0.01935 0.17714 1.17428 0.81421 0.72570 0.70419 0.92311 0.93127 0.84371 0.23386 0.24631 0.13191 1.17437 0.81405 0.75784 0.52937 0.88836 0.92238 0.77961 0.13738 0.16514 0.21556 1.17460 0.81372 0.79580 0.30543 0.78386 0.91807 0.74808 0.07034 0.09313 0.17492 1.17418 0.81429 0.72594 0.71558 0.85961 0.93392 0.94604 0.15086 0.17723 0.25686 1.17460 0.81377 0.79921 0.29010 0.83158 0.87667 0.74373 0.09910 0.07454 0.17440 1.17439 0.81407 0.74202 0.71009 0.96787 0.70436 0.92412 0.20605 0.09076 0.13944 1.17439 0.81407 0.74218 0.71197 0.78297 0.88288 0.93040 0.10610 0.19259 0.13582 1.17440 0.81402 0.75892 0.36767 0.91286 0.78590 0.88736 -0.19358 0.18116 -0.15974 1.17440 0.81402 0.75879 0.36814 0.85112 0.86869 0.86677 0.01226 -0.09530 -0.09099 1.17441 0.81402 0.75520 0.56210 0.94228 0.75679 0.90672 0.20428 0.21710 0.03833 1.17441 0.81406 0.75481 0.54452 0.91882 0.76755 0.91947 0.12122 0.24006 0.12960 1.17441 0.81402 0.75499 0.56430 0.85619 0.86088 0.88908 0.21416 0.13533 0.10511 1.17441 0.81406 0.75467 0.54524 0.84588 0.87379 0.88611 0.16712 0.21662 0.11363 1.17442 0.81415 0.75584 0.52028 0.91879 0.76759 0.91726 0.04234 0.24013 0.07910 1.17442 0.81416 0.75553 0.52152 0.93213 0.76747 0.90450 0.13479 0.22458 -0.00114 1.17442 0.81414 0.75591 0.52083 0.84187 0.87785 0.88374 0.11800 0.18170 0.06091 1.17442 0.81416 0.75554 0.52158 0.85395 0.86528 0.88487 0.19193 0.08794 0.07767 1.17443 0.81417 0.75664 0.53129 0.90864 0.76398 0.92608 -0.01047 0.22819 0.14097 1.17443 0.81417 0.75667 0.53134 0.83896 0.86093 0.89872 0.11231 0.08113 0.16550 0.51017 0.21768 0.51014 0.25337 0.51114 0.27859 0.50944 0.24734 0.50864 0.20420 0.49663 0.19847 0.51244 0.30070 0.50216 0.23063 0.50270 0.22417 0.51509 0.26744 0.50807 0.25456 0.50782 0.25261 0.51503 0.26498 0.51216 0.22062 0.51593 0.25100 0.51170 0.21812 0.51591 0.25088 0.51600 0.25797 0.51615 0.25823 0.51591 0.25724 0.51610 0.25772 0.51597 0.25583 0.51593 0.25548 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.277066 -0.272352 -0.294011 -0.290149 -0.374527 -0.216877 0.132467 0.307644 0.248421 -0.728532 -0.384059 0.122052 -0.754490 0.122294 -0.473170 -0.473366 0.471044 0.472087 -0.371235 -0.384537 -0.368481 -0.391521 -0.229900 -0.227955 -0.229359 -0.227332 -0.233917 -0.234161 0.272145 0.236492 0.210271 0.243226 0.287166 0.304899 0.186863 0.267209 0.273135 0.217470 0.237375 0.239571 0.219987 0.267220 0.233077 0.270182 0.233214 0.226035 0.225622 0.226858 0.226179 0.228203 0.228590 0.00000 -4.81814868e-01 -3.91207507e-02 -9.15094841e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2247 -0.0994 -0.2326 1.2505 -132.9046 -171.5572 -154.1842 10.7866 -3.3213 6.7944 19.9774 -18.6752 -1.3022 10.7866 -3.3213 6.7944 -103.5812 -30.0544 3.3124 -0.7335 -37.2100 -4.5928 27.9005 5.6024 -31.3106 15.2200 -4959.9323 -11195.8494 -3555.5067 1586.6785 569.6259 1326.0947 -2266.4839 570.5310 -2071.0165 -2789.4194 -1413.6311 -2095.2618 -742.7706 153.6433 315.4665 0 -1244.3009868 7.802E-9 7.301E-6 14.8527098,-13.8845551,-0.9681547,8.0195509,-2.4692934,5.0514712 C01 [X(C23H23N1O4)] -0.4818149 -0.0391208 -0.0915095 @ -0.000025357 -0.000022092 -0.000001491 -0.000013550 0.000012072 -0.000003409 -0.000010348 0.000025070 -0.000001887 0.000001403 -0.000002208 -0.000002664 -0.000001430 0.000003572 -0.000002941 -0.000008179 0.000000375 -0.000002198 -0.000008197 -0.000008695 -0.000004196 0.000001126 0.000007373 -0.000007981 0.000002329 0.000012387 0.000004239 0.000005153 -0.000002288 -0.000003467 -0.000000974 -0.000005824 -0.000001806 0.000035479 -0.000016348 0.000001762 0.000008208 0.000006024 0.000009513 0.000005823 -0.000002491 0.000010883 0.000009189 0.000036407 0.000008366 0.000006293 -0.000020370 0.000000276 0.000008574 -0.000003709 -0.000005814 0.000008913 0.000009982 0.000001213 -0.000003168 0.000003956 0.000000547 -0.000001038 -0.000002291 0.000000905 -0.000002155 -0.000004388 -0.000001877 -0.000001865 -0.000005569 0.000002754 -0.000005419 0.000000063 -0.000001354 -0.000005236 0.000000044 0.000007339 -0.000000521 -0.000001945 0.000004133 -0.000001237 -0.000001644 0.000002119 0.000001845 -0.000003747 0.000002460 0.000004888 0.000001124 0.000001605 0.000001882 -0.000000602 0.000000674 0.000001829 -0.000000403 0.000000481 0.000002122 0.000000638 -0.000001362 0.000001190 0.000000017 0.000000613 0.000000667 0.000000594 -0.000004727 -0.000000798 0.000002732 -0.000000915 -0.000001852 0.000001626 -0.000013851 0.000001651 -0.000007529 -0.000002147 -0.000011787 -0.000002533 -0.000014328 0.000001676 -0.000001122 0.000003365 0.000000812 -0.000007001 -0.000001579 -0.000001567 -0.000001545 0.000002135 -0.000007057 0.000004189 0.000001352 0.000000003 -0.000001476 0.000000249 -0.000000071 -0.000000105 0.000002411 -0.000000330 -0.000000230 -0.000000360 0.000002367 -0.000001210 0.000002730 -0.000002419 0.000000007 -0.000001039 -0.000000876 -0.000000793 0.000001658 -0.000000400 0.000000775 0.000000634 0.000002390 -0.000000291 0.000003846 -0.000002254 -0.000000918 0.000001184 0.000002273 0.000000340 0.000001948 354.25039999999973 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000118917 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15420.inp" -scrdir="/scratch/" chk=000118917-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 000118917 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000046 0.082283 0.024227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2430.8275725507 326 764 326 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C23H23NO4 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 0 354.25039999999973 AuxInfo=1/0/N:10,13,28,27,25,26,23,24,21,22,19,20,11,16,15,6,9,18,17,8,7,14,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:51OOO1O1NCC3C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s6;s5s8;s1s3s7;s9;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s6;s10;s10;s10;s11;s5;s13;s13;s13;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369302 0.0872131 0.0718341 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= 118027 LenC2= 18286 LenP2D= 54751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 309 310 310 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1243.80763272012 -1243.95108923058 -0.143456510462 -1243.99254088364 -0.041451653057 -1243.45713844938 0.535402434266 -1244.26389081837 -0.806752368997 -1244.28906926344 -0.025178445065 -1244.29985136518 -0.010782101742 -1244.30101699450 -0.001165629318 -1244.30103789993 -0.000020905431 -1244.30104705285 -0.000009152916 -1244.30086010109 0.000186951753 -1244.30086818166 -0.000008080568 -1244.30086361174 0.000004569916 -1244.30086881151 -0.000005199770 -1244.30086900586 -0.000000194350 -1244.30086900988 -0.000000004017 -1244.30086901032 -0.000000000441 -1244.30086901051 -0.000000000185 -1244.30086901059 -0.000000000081 -1244.30086901 19 1.238109776554e+03 -7.763274104664e+03 2.850035886549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.40D+02 1.62D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.93D+02 3.23D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 7.74D-01 5.26D-02. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 2.50D-04 7.78D-04. 107 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 3.42D-08 2.13D-05. 10 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 4.81D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.63D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 732 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.870 -10.058 295.348 16.800 -14.195 201.830 545.097 -19.529 588.663 18.963 -50.904 384.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8839.900S Tue Oct 3 11:51:51 2017 -18.79394 -18.79050 -18.74428 -18.74316 -14.06065 -10.01682 -10.01526 -9.97245 -9.95597 -9.95028 -9.94893 -9.91664 -9.91543 -9.91475 -9.91374 -9.91052 -9.90770 -9.90729 -9.90702 -9.90699 -9.90647 -9.90632 -9.90613 -9.90563 -9.90508 -9.90238 -9.90193 -9.87025 -0.98999 -0.98712 -0.91317 -0.91039 -0.90379 -0.77745 -0.77660 -0.75131 -0.74032 -0.70313 -0.69972 -0.67378 -0.67306 -0.66573 -0.64584 -0.63327 -0.62517 -0.59173 -0.56916 -0.54857 -0.54646 -0.54582 -0.53327 -0.52671 -0.49731 -0.49093 -0.45914 -0.45835 -0.44894 -0.44237 -0.44009 -0.42646 -0.41594 -0.41497 -0.40875 -0.40607 -0.40096 -0.39387 -0.39070 -0.38802 -0.38340 -0.37310 -0.37254 -0.36883 -0.36339 -0.36142 -0.35591 -0.35331 -0.35071 -0.34543 -0.34044 -0.32534 -0.32334 -0.32095 -0.30962 -0.30854 -0.30761 -0.30332 -0.29805 -0.29480 -0.28604 -0.28206 -0.24709 -0.24318 -0.23757 -0.22637 -0.22557 -0.22504 -0.22445 -0.21864 -0.21202 -0.18059 -0.08846 -0.04779 -0.04577 -0.04273 -0.03745 -0.03665 0.02971 0.03570 0.04100 0.06463 0.06566 0.09360 0.09828 0.09864 0.10171 0.10408 0.10812 0.11265 0.12103 0.12872 0.13015 0.13140 0.13222 0.13881 0.13927 0.14326 0.14770 0.14954 0.15212 0.15689 0.16000 0.16282 0.16555 0.17025 0.17687 0.17885 0.18206 0.18596 0.18799 0.19350 0.19571 0.19922 0.20900 0.22150 0.22475 0.22676 0.23084 0.23481 0.23912 0.24476 0.25267 0.25976 0.26330 0.26470 0.26802 0.27298 0.27849 0.28453 0.28797 0.28842 0.29248 0.29509 0.29983 0.30378 0.30610 0.31630 0.31981 0.32387 0.32893 0.33218 0.33930 0.34427 0.34562 0.34851 0.34866 0.35393 0.35659 0.36418 0.36747 0.36874 0.36949 0.37202 0.38240 0.38413 0.38598 0.38878 0.39862 0.40230 0.40347 0.40586 0.40819 0.41088 0.41637 0.42279 0.42971 0.43471 0.44196 0.44347 0.45278 0.46102 0.46606 0.46802 0.47418 0.48134 0.49035 0.49436 0.49460 0.49724 0.50666 0.51714 0.52732 0.53779 0.54866 0.55697 0.56338 0.56927 0.58434 0.59433 0.60990 0.61479 0.61914 0.62200 0.62789 0.62998 0.63898 0.65067 0.65557 0.66700 0.66913 0.68757 0.69028 0.70937 0.71903 0.72934 0.76231 0.76305 0.77900 0.78723 0.79237 0.79470 0.80565 0.83352 0.84905 0.85921 0.88442 0.89242 0.90206 0.90417 0.91148 0.91507 0.92081 0.93431 0.94876 0.95767 0.96672 0.97094 0.98415 0.98748 0.99844 1.00318 1.01737 1.02589 1.02689 1.04530 1.05863 1.06775 1.08597 1.10051 1.11006 1.11182 1.11811 1.13164 1.13391 1.14651 1.14960 1.16393 1.17588 1.17736 1.19234 1.23028 1.23164 1.24721 1.27481 1.28154 1.30243 1.30495 1.32765 1.33410 1.34336 1.37478 1.41715 1.46974 1.48926 1.51811 1.70815 1.73294 1.78883 1.81068 22.30173 22.30967 22.33309 22.43323 22.52327 22.52407 22.55108 22.55285 22.57029 22.58652 22.59961 22.60625 22.62565 22.64594 22.65573 22.66033 22.67295 22.67488 22.71287 22.72394 22.74249 22.77597 22.77686 31.47171 41.53614 41.54347 41.57780 41.58525 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.277117 -0.272289 -0.294164 -0.290048 -0.374573 -0.217000 0.132656 0.307586 0.248315 -0.728550 -0.384005 0.122311 -0.754471 0.122069 -0.473187 -0.473241 0.471332 0.471882 -0.371403 -0.384723 -0.368484 -0.391449 -0.229928 -0.227938 -0.229367 -0.227328 -0.233937 -0.234128 0.272130 0.236484 0.210298 0.243235 0.287157 0.304906 0.186874 0.267207 0.273144 0.217459 0.237335 0.239608 0.219959 0.267208 0.233166 0.270372 0.233168 0.226061 0.225610 0.226869 0.226159 0.228214 0.228556 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.277117 -0.272289 -0.294164 -0.290048 -0.069666 0.055130 0.132656 0.307586 0.248315 -0.038532 -0.096847 0.122311 -0.027247 0.122069 -0.018394 -0.013674 0.471332 0.471882 -0.104195 -0.151557 -0.098112 -0.158281 -0.003867 -0.002329 -0.002498 -0.001169 -0.005723 -0.005572 0.00000 -8.23159481e-02 4.80276374e-01 6.62857356e-02 3.26869782e+02 -1.00575235e+01 2.95348285e+02 1.67996100e+01 -1.41953577e+01 2.01830271e+02 -20.4602 -4.3605 -3.4556 0.0003 0.0004 0.0007 2.6664 17.8935 20.7400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5710 17.7159 20.7250 21.6550 31.5576 39.1521 56.4618 65.5409 73.8789 94.2175 108.3333 117.5730 139.8085 147.2340 157.6759 192.2337 202.2860 219.0452 230.4334 240.1764 280.5089 291.9527 326.9667 334.4883 340.5307 354.8575 387.0487 397.7604 403.5762 404.0516 431.4966 443.9731 476.2071 501.6629 511.4025 538.5136 576.4667 590.4412 595.3630 602.3854 616.2423 618.2700 631.4991 649.7395 704.0452 704.6813 713.6252 717.0090 733.4440 739.7436 756.0518 758.8248 804.0366 816.5725 816.7008 858.0964 859.4740 876.1783 877.4563 913.4723 925.8767 936.3340 937.0042 970.3674 973.9362 981.9141 983.6089 989.0582 990.0661 995.0889 997.0016 999.8486 1001.5470 1026.0316 1027.6054 1032.9007 1034.9026 1059.4213 1066.7246 1090.1682 1090.3875 1127.8345 1172.9095 1172.9308 1175.1569 1188.2330 1189.3198 1213.1838 1220.2502 1221.9932 1235.0394 1236.2546 1262.3461 1301.4001 1310.9794 1312.0635 1329.3121 1331.4323 1345.8512 1350.4262 1364.0174 1374.5492 1384.7123 1385.9559 1409.1837 1439.3275 1440.8844 1442.5249 1459.4274 1461.3266 1465.0143 1467.3055 1476.6437 1478.4669 1484.4588 1485.0318 1568.2769 1587.7167 1594.5744 1595.2983 1614.1409 1615.1668 1622.9246 1665.4841 2979.7774 2987.7686 3033.3231 3034.3732 3053.6524 3078.7746 3083.9118 3089.1867 3105.0252 3105.7854 3107.8122 3119.3151 3119.5220 3127.1272 3127.2871 3139.6998 3139.8551 3150.6984 3151.0663 3164.3156 3164.3778 3169.6667 3568.8774 4.9805 5.5989 5.4551 4.0331 4.3679 4.1121 4.7001 5.4151 4.0884 3.0728 1.6040 3.3960 4.5200 4.4963 5.2636 4.4252 2.6274 1.2304 4.7941 5.7810 6.1013 4.4843 4.5036 5.4556 3.4267 2.5677 2.6672 4.4419 2.8349 2.8396 4.0095 4.2790 3.8633 4.4528 4.1036 4.1518 1.4721 4.9638 3.8473 4.4481 6.2709 6.2775 3.7454 3.5420 1.8223 1.8946 5.4636 5.2587 6.6188 4.4943 2.1512 2.1124 3.8707 3.5017 3.4500 1.2567 1.2698 4.9176 4.5534 1.6063 2.0472 1.5537 1.5139 1.8887 1.8524 1.4252 1.4284 4.4075 4.9633 2.7567 2.5240 1.3455 1.3368 2.2535 2.2167 3.0886 1.5981 2.0614 2.2622 1.5267 1.5210 2.8330 1.0550 1.0544 2.1633 1.1289 1.1223 2.1188 2.8288 2.8227 1.1806 1.1841 4.6171 2.0882 1.2709 1.8918 1.2597 1.2524 1.3388 1.3832 1.9494 1.2637 7.9176 8.0458 1.1912 1.0573 2.1617 2.1752 1.1634 1.1461 1.1197 1.1092 1.0471 2.1052 2.2514 2.3074 7.0700 9.4388 6.1971 6.1688 6.0144 6.1003 4.6106 7.1604 1.0343 1.0398 1.0579 1.0582 1.0853 1.0978 1.0995 1.1001 1.1075 1.0964 1.1073 1.0862 1.0860 1.0875 1.0874 1.0922 1.0922 1.0963 1.0962 1.1016 1.1016 1.0943 1.0779 0.0009 0.0010 0.0014 0.0011 0.0026 0.0037 0.0088 0.0137 0.0131 0.0161 0.0111 0.0277 0.0521 0.0574 0.0771 0.0963 0.0633 0.0348 0.1500 0.1965 0.2829 0.2252 0.2837 0.3596 0.2341 0.1905 0.2354 0.4141 0.2720 0.2731 0.4398 0.4969 0.5162 0.6602 0.6323 0.7094 0.2882 1.0196 0.8035 0.9510 1.4031 1.4138 0.8800 0.8810 0.5322 0.5543 1.6394 1.5929 2.0978 1.4490 0.7245 0.7166 1.4743 1.3757 1.3558 0.5452 0.5526 2.2243 2.0656 0.7897 1.0340 0.8026 0.7831 1.0478 1.0352 0.8096 0.8142 2.5403 2.8665 1.6083 1.4782 0.7925 0.7901 1.3978 1.3791 1.9414 1.0085 1.3631 1.5166 1.0690 1.0654 2.1232 0.8551 0.8547 1.7601 0.9391 0.9353 1.8374 2.4817 2.4834 1.0610 1.0662 4.3349 2.0837 1.2869 1.9188 1.3115 1.3081 1.4287 1.4862 2.1369 1.4068 8.9446 9.1058 1.3937 1.2905 2.6443 2.6668 1.4600 1.4420 1.4160 1.4071 1.3453 2.7113 2.9231 2.9981 10.2451 14.0189 9.2838 9.2499 9.2326 9.3764 7.1548 11.7023 5.4109 5.4688 5.7351 5.7408 5.9625 6.1308 6.1609 6.1854 6.2909 6.2311 6.3014 6.2267 6.2267 6.2656 6.2660 6.3436 6.3442 6.4122 6.4131 6.4987 6.4990 6.4776 8.0893 0.0793 0.0627 0.1217 0.4406 0.0598 1.0377 0.9776 0.5563 4.7777 0.2280 2.4828 0.4723 3.0202 0.0609 1.1791 0.5849 0.3298 0.5203 4.3195 5.5990 4.9543 3.1299 3.8953 3.2281 2.7388 13.2658 2.4315 5.2857 0.1211 0.2578 3.2252 2.6920 6.9037 19.5254 19.3312 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