Gaussian 09 GINC-KIMIK2031 CBGUSER 000211483 EM64L-G09RevD.01 19-Nov-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 294.2414999999998 0 1 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21513.inp" -scrdir="/scratch/" chk=000211483.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 000211483 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 15 21 4 11 14 5 7 9 10 5 6 25 26 27 8 28 29 8 12 13 30 31 32 33 34 35 16 36 37 15 38 17 39 40 41 42 17 18 43 44 45 19 20 22 46 23 47 48 49 50 24 51 24 52 53 1.3818 1.4466 1.5107 1.5023 1.4938 1.5489 1.5294 1.5418 1.5422 1.5398 1.5455 1.1208 1.1052 1.1085 1.5008 1.1108 1.1131 1.4128 1.3971 1.4015 1.0956 1.0943 1.0959 1.0958 1.0939 1.0957 1.5417 1.1103 1.1146 1.4064 1.0884 1.3975 1.0902 1.102 1.0999 1.1026 1.3979 1.5027 1.1084 1.1108 1.0831 1.4038 1.4036 1.3972 1.0877 1.3973 1.0881 1.0936 1.0937 1.0976 1.3986 1.0886 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 4 4 11 5 5 5 7 7 9 2 2 2 5 5 6 3 3 3 4 4 26 4 4 4 8 8 28 3 3 8 6 6 7 3 3 3 30 30 31 3 3 3 33 33 34 2 2 2 16 16 36 7 7 15 8 8 17 2 2 2 40 40 41 1 1 12 11 11 11 18 18 43 13 13 15 16 16 19 18 18 22 18 18 23 1 1 1 48 48 49 19 19 24 20 20 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 11 14 14 7 9 10 9 10 10 5 6 25 6 25 25 4 26 27 26 27 27 8 28 29 28 29 29 8 12 12 7 13 13 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 15 38 38 17 39 39 40 41 42 41 42 42 12 17 17 18 43 44 43 44 44 15 45 45 19 20 20 22 46 46 23 47 47 48 49 50 49 50 50 24 51 51 24 52 52 23 53 53 117.6743 111.5712 112.1401 109.5969 111.8226 107.7398 109.7213 109.8907 107.9272 109.7328 110.961 108.2876 111.2986 107.6291 109.2145 109.3632 111.6287 109.1729 110.1026 111.2418 109.0735 105.4395 112.3505 109.786 109.1851 110.6864 109.2495 105.3326 121.8742 118.8448 119.2599 122.0889 118.1301 119.7681 111.7945 111.4685 111.2441 107.164 107.1244 107.8103 111.2624 111.464 111.522 107.8313 107.0932 107.4494 108.4227 113.1805 110.0589 110.1478 108.8646 106.0879 119.7323 121.4948 118.7728 121.6176 119.6357 118.7467 109.281 114.7034 109.0659 108.3189 106.6486 108.5198 112.5484 125.6607 121.7908 110.5114 110.2428 109.2326 110.8758 111.2579 104.5627 117.8294 120.168 122.0026 120.2624 120.2767 119.4596 120.1575 119.9631 119.8794 120.1592 119.9408 119.8999 110.3574 110.3593 101.85 111.8852 110.9867 110.9765 120.2382 119.8421 119.9197 120.2397 119.8333 119.9269 119.7455 120.1261 120.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 21 21 15 15 15 11 11 11 14 14 14 4 4 4 14 14 14 4 4 4 11 11 11 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 2 2 2 6 6 6 25 25 25 2 2 2 5 5 5 25 25 25 4 4 28 28 29 29 3 3 12 12 3 3 8 8 6 6 7 7 2 2 2 36 36 36 37 37 37 7 7 38 38 8 8 39 39 1 1 12 12 11 11 43 43 44 44 16 16 20 20 16 16 19 19 18 18 46 46 18 18 47 47 19 19 51 51 20 20 52 52 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 15 15 21 21 21 4 4 4 4 4 4 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 48 49 50 5 6 25 5 6 25 16 36 37 16 36 37 40 41 42 40 41 42 4 26 27 4 26 27 4 26 27 8 12 8 12 8 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 26 27 3 26 27 3 26 27 8 28 29 8 28 29 8 28 29 7 13 7 13 7 13 6 13 6 13 15 38 15 38 17 39 17 39 18 43 44 18 43 44 18 43 44 1 17 1 17 15 45 15 45 13 45 13 45 19 20 19 20 19 20 22 46 22 46 23 47 23 47 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 179.869 -0.2478 62.1851 -61.9928 -179.8984 177.5799 -64.5046 55.7357 54.1973 172.1128 -67.6468 150.5381 -86.944 31.5629 -84.6471 37.8708 156.3777 177.2463 55.4129 -66.5191 52.7617 -69.0717 168.9963 -44.7245 -168.126 76.5714 -165.5807 71.0178 -44.2849 74.9961 -48.4053 -163.708 13.1356 -168.5441 132.734 -48.9457 -107.6339 70.6863 -172.7218 -52.8028 67.5632 65.2188 -174.8622 -54.4961 -53.306 66.613 -173.021 -61.3305 59.0718 179.1652 60.7438 -178.8539 -58.7605 -179.5243 -59.122 60.9714 -176.5298 -54.3096 61.5789 65.1553 -172.6245 -56.736 -53.4759 68.7443 -175.3672 -172.6387 63.7317 -51.2741 -52.6158 -176.2454 68.7489 65.9199 -57.7097 -172.7155 22.9773 -158.3288 146.1031 -35.2031 -98.3506 80.3433 -2.5299 178.7971 179.1566 0.4836 -178.8799 1.2182 -0.5149 179.5832 -178.9145 1.0319 -0.1893 179.7572 -174.6362 62.4433 -51.918 61.0207 -61.8997 -176.261 -54.9105 -177.831 67.8078 -179.8547 0.2569 0.0499 -179.8385 -0.0731 179.9593 179.98 0.0125 -179.8326 0.1343 0.0406 -179.9925 -86.6388 92.9577 35.9124 -144.4911 151.8328 -28.5707 179.7564 -0.3017 0.1566 -179.9015 -179.7732 0.3388 -0.1734 179.9386 -0.0611 179.9021 179.9969 -0.0399 0.0949 -179.8638 179.983 0.0242 -0.0187 179.9306 -179.9819 -0.0326 0.0018 -179.9475 179.9605 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16813 LenP2D= 51528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00226 0.00237 0.00248 0.00316 0.00441 0.00524 0.00631 0.00790 0.01076 0.01085 0.01246 0.01510 0.01556 0.01867 0.01935 0.02042 0.02045 0.02059 0.02077 0.02079 0.02087 0.02096 0.02105 0.02109 0.02111 0.02114 0.02117 0.02119 0.02120 0.02843 0.03146 0.04013 0.04170 0.04620 0.04784 0.04848 0.05218 0.05270 0.05325 0.05349 0.05394 0.05397 0.05488 0.05493 0.05530 0.06029 0.06786 0.06979 0.07318 0.08457 0.08971 0.09245 0.09383 0.09594 0.09927 0.10419 0.10591 0.12616 0.12834 0.12881 0.14731 0.15664 0.15880 0.15947 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16065 0.16221 0.16286 0.16453 0.16709 0.18326 0.21648 0.21957 0.21993 0.22020 0.22221 0.22527 0.23363 0.23525 0.24321 0.24522 0.24905 0.25269 0.25454 0.26158 0.27203 0.27830 0.28116 0.28331 0.28435 0.29340 0.30038 0.30503 0.31407 0.31752 0.32190 0.32310 0.32447 0.32484 0.32611 0.32761 0.32801 0.33004 0.33097 0.33342 0.33517 0.33708 0.33960 0.34136 0.34156 0.34170 0.34241 0.34319 0.34376 0.34395 0.34568 0.34812 0.34970 0.34992 0.35013 0.35063 0.35087 0.35203 0.35704 0.37112 0.38822 0.39756 0.40290 0.41361 0.41625 0.41651 0.44438 0.45120 0.45250 0.45582 0.45729 0.45936 0.46128 0.49279 0.51083 RFO step: Lambda=-3.68373698D-08. 1 2 3 0.00150887 0.00000164 0.00000000 0.00000099 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.07533 2.12529 2.08464 2.07310 1.95403 1.92014 1.93654 1.87705 1.88447 1.88936 1.94551 1.92577 1.93644 1.89058 1.87735 1.88617 1.96553 1.94353 1.90879 1.90126 1.88748 1.85305 2.12135 2.11428 2.04755 2.13708 2.07273 2.07337 1.89885 1.98447 1.93821 1.87729 1.86723 1.89330 2.01288 2.17641 2.09389 1.95038 1.90308 1.87948 1.92235 1.93893 1.86708 2.06555 2.09353 2.12409 2.10935 2.10893 2.06414 2.11167 2.08235 2.08912 2.11204 2.08085 2.09027 1.94499 1.94487 1.83603 1.90961 1.91340 1.91361 2.09664 2.09320 2.09333 2.09629 2.09295 2.09394 2.08559 2.09863 2.09896 3.13836 -0.00674 1.07613 -1.06244 -3.13484 2.93571 -1.26746 0.82431 0.68076 2.76078 -1.43064 2.53345 -1.60811 0.43441 -1.44880 0.69282 2.73534 3.12039 1.02890 -1.11217 0.84816 -1.24333 2.89878 -0.74552 -2.89269 1.36681 -2.86740 1.26861 -0.75507 1.36067 -0.78650 -2.81019 0.20061 -2.97634 2.28713 -0.88983 -1.91185 1.19438 -3.01484 -0.92870 1.16161 1.13765 -3.05940 -0.96909 -0.94954 1.13660 -3.05628 -1.05301 1.04838 3.13831 1.08154 -3.10026 -1.01033 -3.09399 -0.99261 1.09733 -3.06718 -0.96207 1.08750 1.11144 -3.06664 -1.01706 -0.93671 1.16840 -3.06521 -3.05771 1.07661 -0.93604 -0.91668 -3.06555 1.20498 1.12196 -1.02691 -3.03957 0.42901 -2.73199 2.59806 -0.56294 -1.65099 1.47119 -0.05342 3.10746 3.12339 0.00108 -3.11710 0.02702 -0.00987 3.13424 -3.11487 0.02647 0.00790 -3.13395 3.13471 1.00548 -1.01449 0.96955 -1.15968 3.10354 -1.03721 3.11675 1.09678 -3.13506 0.00987 0.00410 -3.13416 -0.00797 3.13938 3.13387 -0.00195 -3.13885 -0.00313 -0.00092 3.13480 -1.47455 1.62405 0.64356 -2.54103 2.70909 -0.47550 3.10077 -0.05034 0.00109 3.13317 -3.10072 0.04944 -0.00103 -3.13406 -0.00149 3.13627 -3.13353 0.00423 0.00137 -3.13506 3.13435 -0.00207 0.00179 3.13843 -3.13597 0.00067 -0.00173 -3.13837 3.13470 -0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.008808 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.481602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 15 21 4 11 14 5 7 9 10 5 6 25 26 27 8 28 29 8 12 13 30 31 32 33 34 35 16 36 37 15 38 17 39 40 41 42 17 18 43 44 45 19 20 22 46 23 47 48 49 50 24 51 24 52 53 1.4085 1.463 1.4994 1.4863 1.4786 1.5613 1.5442 1.5562 1.5607 1.5431 1.5473 1.1205 1.1051 1.1094 1.5228 1.1062 1.1094 1.4271 1.4135 1.4146 1.1045 1.1068 1.1051 1.1049 1.1069 1.1047 1.5558 1.1183 1.1039 1.4126 1.0947 1.4112 1.0975 1.1042 1.1198 1.1019 1.4156 1.5206 1.1067 1.1051 1.094 1.4198 1.4193 1.4131 1.0977 1.4134 1.0975 1.108 1.108 1.1002 1.4145 1.0962 1.4143 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 4 4 11 5 5 5 7 7 9 2 2 2 5 5 6 3 3 3 4 4 26 4 4 4 8 8 28 3 3 8 6 6 7 3 3 3 30 30 31 3 3 3 33 33 34 2 2 2 16 16 36 7 7 15 8 8 17 2 2 2 40 40 41 1 1 12 11 11 11 18 18 43 13 13 15 16 16 19 18 18 22 18 18 23 1 1 1 48 48 49 19 19 24 20 20 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 11 14 14 7 9 10 9 10 10 5 6 25 6 25 25 4 26 27 26 27 27 8 28 29 28 29 29 8 12 12 7 13 13 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 15 38 38 17 39 39 40 41 42 41 42 42 12 17 17 18 43 44 43 44 44 15 45 45 19 20 20 22 46 46 23 47 47 48 49 50 49 50 50 24 51 51 24 52 52 23 53 53 117.2397 112.8148 115.9623 110.7478 111.5975 107.3327 109.5306 110.8021 108.9021 108.6203 112.8424 109.5285 110.1022 107.0844 108.1739 109.0007 113.7179 106.8252 109.6615 111.1733 108.0036 107.2766 112.9846 111.2182 106.4264 109.12 110.6 106.2611 121.7121 119.3491 118.9082 121.7731 119.4394 118.7784 111.9623 110.0119 110.9583 107.5448 107.9703 108.2528 111.4748 110.3384 110.9439 108.3229 107.5629 108.0711 112.6223 111.3546 109.3704 108.9297 108.1378 106.1739 121.5448 121.1401 117.315 122.4463 118.7569 118.7967 108.8003 113.6973 111.059 107.5617 106.9741 108.4787 115.332 124.6969 119.9707 111.7501 109.0384 107.6821 110.1369 111.0964 106.98 118.3476 119.9524 121.6992 120.8608 120.8285 118.2663 120.9912 119.307 119.6996 121.0101 119.2245 119.7635 111.4411 111.4341 105.1986 109.4115 109.6281 109.6406 120.1281 119.9321 119.9394 120.109 119.9172 119.9731 119.4953 120.2426 120.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 21 21 15 15 15 11 11 11 14 14 14 4 4 4 14 14 14 4 4 4 11 11 11 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 2 2 2 6 6 6 25 25 25 2 2 2 5 5 5 25 25 25 4 4 28 28 29 29 3 3 12 12 3 3 8 8 6 6 7 7 2 2 2 36 36 36 37 37 37 7 7 38 38 8 8 39 39 1 1 12 12 11 11 43 43 44 44 16 16 20 20 16 16 19 19 18 18 46 46 18 18 47 47 19 19 51 51 20 20 52 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 15 15 21 21 21 4 4 4 4 4 4 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 48 49 50 5 6 25 5 6 25 16 36 37 16 36 37 40 41 42 40 41 42 4 26 27 4 26 27 4 26 27 8 12 8 12 8 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 26 27 3 26 27 3 26 27 8 28 29 8 28 29 8 28 29 7 13 7 13 7 13 6 13 6 13 15 38 15 38 17 39 17 39 18 43 44 18 43 44 18 43 44 1 17 1 17 15 45 15 45 13 45 13 45 19 20 19 20 19 20 22 46 22 46 23 47 23 47 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 179.8087 -0.3935 61.6607 -60.871 -179.6108 168.2 -72.6146 47.2315 38.9806 158.1661 -81.9879 145.1448 -92.1522 24.8801 -83.0016 39.7015 156.7338 178.8391 59.0037 -63.6739 48.6253 -71.21 166.1124 -42.7473 -165.7729 78.2813 -164.3265 72.6479 -43.2979 77.9238 -45.1017 -161.0476 11.5274 -170.5074 131.0756 -50.9593 -109.5104 68.4547 -172.7691 -53.2446 66.5209 65.1547 -175.3209 -55.5553 -54.4285 65.0959 -175.1386 -60.3595 60.0456 179.7877 61.9356 -177.6594 -57.9172 -177.3012 -56.8962 62.8459 -175.7205 -55.1086 62.3278 63.687 -175.7011 -58.2647 -53.6606 66.9513 -175.6123 -175.1756 61.7079 -53.6087 -52.4979 -175.6144 69.069 64.3058 -58.8107 -174.1273 24.5551 -156.5566 148.8275 -32.2841 -94.6266 84.2617 -3.0664 178.0382 178.9598 0.0643 -178.5878 1.5566 -0.5653 179.5792 -178.4724 1.5132 0.4493 -179.565 179.6064 57.6164 -58.1222 55.5533 -66.4367 177.8247 -59.4218 178.5882 62.8496 -179.6297 0.5622 0.2312 -179.5769 -0.4563 179.8726 179.5581 -0.1131 -179.8393 -0.1742 -0.0502 179.6149 -84.6135 92.918 36.7429 -145.7256 155.0932 -27.3753 177.654 -2.8892 0.0606 179.5175 -177.6522 2.842 -0.0581 -179.5639 -0.0839 179.6959 -179.5386 0.2412 0.0787 -179.6248 179.5819 -0.1216 0.1022 179.8172 -179.6776 0.0374 -0.0996 -179.8146 179.6038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4108482 0.0973367 0.0819028 -9.91212 -9.90954 -9.90374 -9.90288 -9.89759 -9.89741 -9.89737 -9.89588 -9.89451 -9.89446 -9.89317 -9.89282 -9.89176 -9.88755 -9.88595 -9.88380 -9.88296 -9.87350 -9.87333 -0.97073 -0.82880 -0.78548 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.2837 0.7832 -0.6478 1.0552 -143.6775 -127.2968 -148.3208 -8.3004 -5.0987 4.5905 -3.9124 12.4682 -8.5558 -8.3004 -5.0987 4.5905 -22.1019 58.1876 2.9056 -32.6891 76.4263 -40.5632 7.2358 5.9296 4.7917 5.4175 -13303.8373 -3011.3025 -561.3685 -337.4539 -295.5265 -168.8635 -47.6660 47.2452 -72.2703 -2328.1512 -2404.4514 -645.2406 -2.7965 27.0484 -12.1854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4084021 0.0931237 0.0792690 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= 284 284 284 284 284 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16712 LenP2D= 51066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.23D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 283 283 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.891873461401 -984.050194132609 -0.158320671208 -984.314820695382 -0.264626562773 -984.314431764274 0.000388931108 -984.336397750702 -0.021965986428 -984.336816159616 -0.000418408914 -984.336832182366 -0.000016022751 -984.336840547274 -0.000008364907 -984.336910074570 -0.000069527296 -984.336919567848 -0.000009493278 -984.336917295802 0.000002272046 -984.336920109591 -0.000002813789 -984.336920168252 -0.000000058661 -984.336920168603 -0.000000000352 -984.336920168610 -0.000000000007 -984.336920168622 -0.000000000012 -984.336920169 16 9.800055762481e+02 -6.248840352160e+03 2.304009818797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. -1.11604026e-01 3.08136391e-01 -2.54853125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011196799 -0.001482005 -0.002079126 -0.003529121 -0.000059051 -0.018335813 0.000812372 -0.004483262 0.002608001 0.008372049 -0.000872602 0.013053214 0.001693708 0.001060187 0.000000363 0.008765109 -0.002426874 0.000615300 0.002239130 -0.006576606 0.000952562 0.005515489 0.004578966 -0.000056893 -0.003442775 -0.000042935 0.000497697 -0.001047431 -0.000552194 -0.004159587 -0.006641700 -0.000663268 0.011812984 0.004854504 0.003859928 0.000987451 0.001271893 0.002898461 0.000294196 0.000043987 0.001864877 0.016475550 -0.006776674 -0.012815291 -0.002918594 0.000414238 -0.002581474 0.006565958 -0.000103723 0.005290413 0.001179108 -0.002081138 -0.009141399 0.006681106 0.000405678 -0.002033330 -0.002369019 -0.002649159 0.001916670 0.001844543 -0.010091250 -0.008430897 -0.002688556 0.007406208 -0.002691789 -0.008008592 -0.000817067 0.010402602 0.003676577 0.006796320 0.006632771 -0.002752729 0.001359823 -0.000264727 0.001027449 -0.003570244 0.000943981 -0.003019972 0.001098530 0.002977550 0.000432890 -0.006618591 0.000477982 0.001096836 0.001953676 -0.004439795 -0.002640158 -0.005482972 -0.000067824 -0.002244291 0.002939234 -0.007540517 -0.001510832 0.001050774 0.002069146 0.005761205 0.003478631 0.002891521 -0.003335046 0.001534608 -0.008590691 -0.000064019 -0.005682274 0.001944408 -0.001170111 0.000316602 -0.002782900 -0.003086223 0.004309849 -0.008084873 0.001444669 -0.003625609 0.000097570 -0.000701436 0.004213654 0.001966766 0.000580813 0.001416327 0.000457808 -0.000295705 -0.001593164 0.000610427 -0.010690670 0.001928733 -0.001293320 -0.000811965 -0.000116780 0.000641831 -0.003216980 -0.002122245 0.001913660 -0.005075487 -0.002010102 0.007208061 0.000497201 -0.000080194 -0.006215814 -0.001457622 -0.004148058 0.000479632 0.004425027 0.002613744 0.008331736 -0.004078138 0.000868829 0.006929424 0.006558099 -0.002500537 0.007946788 0.000593290 0.003923657 -0.001040866 -0.003423951 0.000221610 0.004888879 0.001995443 0.004108636 0.003892257 -0.001466018 0.018335813 0.004787203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.348363940021 -984.348376052375 -0.000012112354 -984.348376026857 0.000000025518 -984.348376087478 -0.000000060621 -984.348376092562 -0.000000005084 -984.348376093708 -0.000000001146 -984.348376093778 -0.000000000070 -984.348376093801 -0.000000000023 -984.348376094 8 9.791005657684e+02 -6.201621939590e+03 2.280891040654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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 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 -18.784366 -13.982883 -9.954100 -9.946070 -9.922572 -9.915818 -9.914258 -9.909967 -9.906341 -9.903774 -9.902562 -9.902501 -9.901345 -9.899824 -9.899802 -9.899329 -9.898059 -9.896674 -9.891915 -9.889658 -9.887781 -9.886996 -9.879028 -9.878929 -0.959209 -0.831374 -0.779810 -0.772373 -0.737786 -0.708917 -0.699902 -0.669388 -0.668940 -0.662753 -0.645487 -0.627386 -0.611719 -0.609661 -0.587405 -0.556968 -0.548646 -0.540980 -0.520805 -0.514559 -0.503307 -0.480814 -0.456173 -0.454595 -0.440282 -0.429845 -0.417793 -0.410659 -0.407145 -0.406667 -0.397430 -0.389036 -0.387587 -0.381755 -0.378542 -0.368591 -0.367470 -0.366630 -0.357802 -0.353744 -0.350238 -0.343844 -0.335939 -0.334329 -0.328991 -0.321934 -0.317631 -0.309884 -0.305233 -0.303727 -0.302265 -0.297432 -0.292551 -0.284671 -0.279232 -0.274556 -0.268703 -0.259719 -0.255835 -0.221450 -0.213518 -0.211036 -0.180352 -0.155663 -0.033754 -0.032125 -0.031677 -0.014384 0.049408 0.076750 0.083526 0.085669 0.091394 0.095104 0.099910 0.102220 0.104181 0.106827 0.110732 0.116646 0.120128 0.124194 0.130876 0.132607 0.133223 0.135200 0.142955 0.146095 0.152353 0.155768 0.160277 0.160420 0.163097 0.166502 0.167717 0.168754 0.172066 0.181340 0.184077 0.186467 0.193525 0.195368 0.196948 0.199241 0.207018 0.209980 0.214222 0.221225 0.229719 0.232036 0.234667 0.235144 0.239464 0.249581 0.254052 0.258068 0.261240 0.274477 0.274867 0.278226 0.282122 0.287571 0.291770 0.297143 0.303540 0.304748 0.309183 0.311652 0.322772 0.327635 0.329128 0.337449 0.340677 0.342799 0.352064 0.355801 0.359968 0.361865 0.366358 0.370349 0.374751 0.383092 0.389052 0.392817 0.393348 0.398291 0.403524 0.404757 0.408622 0.414520 0.418786 0.422079 0.424462 0.428202 0.430163 0.433693 0.437264 0.450967 0.458216 0.463682 0.466889 0.473677 0.477944 0.486804 0.492624 0.504023 0.509371 0.519764 0.524120 0.538840 0.555886 0.560466 0.568287 0.577717 0.590465 0.603817 0.615203 0.619922 0.625005 0.636285 0.641790 0.649302 0.658168 0.672235 0.681524 0.724778 0.738774 0.745992 0.750465 0.758802 0.765007 0.780409 0.800726 0.829844 0.843854 0.852105 0.868916 0.880713 0.897971 0.912772 0.917412 0.918033 0.925705 0.933211 0.954885 0.959528 0.964967 0.981803 1.000611 1.010883 1.020906 1.034776 1.040261 1.049843 1.053935 1.065650 1.077258 1.086250 1.092646 1.101811 1.105966 1.107271 1.120123 1.125992 1.129982 1.145145 1.151620 1.158828 1.167523 1.185065 1.189362 1.208096 1.225478 1.232664 1.250576 1.269549 1.296380 1.307519 1.316123 1.334502 1.344125 1.375527 1.382703 1.423448 1.456729 1.493780 1.509924 1.568559 1.664003 1.795703 22.323879 22.345564 22.517401 22.522749 22.545348 22.557623 22.569571 22.587862 22.608248 22.613350 22.623523 22.645183 22.656026 22.679971 22.688082 22.689834 22.704774 22.734589 22.740034 22.778039 22.782276 22.818340 31.587676 41.567032 29.116583 22.049183 15.956293 15.958359 15.959351 15.959401 15.958015 15.955784 15.957329 15.954023 15.956177 15.955802 15.956366 15.954197 15.955846 15.954099 15.954275 15.954212 15.956196 15.952628 15.955377 15.955942 15.956109 15.956244 2.536773 1.688181 1.461775 1.483510 1.444258 1.448481 1.520994 1.604641 1.603592 1.590744 1.542016 1.595073 1.335064 1.419509 1.572711 1.492241 1.479251 1.430341 1.498792 1.397713 1.380737 1.462572 1.243099 1.049133 1.167081 1.193281 1.139334 1.304710 1.257714 1.150389 1.290944 1.330407 1.082719 1.087288 1.283656 1.174388 1.185593 1.137306 1.142501 1.212509 1.227227 1.105975 1.237152 1.165557 1.098156 1.226726 1.172690 1.130780 1.327117 1.287093 1.174079 1.367077 1.443489 1.279683 1.336112 1.890481 1.507863 1.533437 1.522083 1.131470 1.213927 1.212855 1.655758 1.684684 1.367270 1.425531 1.382925 1.636252 1.874902 1.184951 1.171257 1.118787 1.320612 1.249464 1.514218 1.262990 1.330753 1.213521 1.267377 1.217816 1.248939 1.143011 1.024449 1.176558 1.175935 1.203441 1.224932 1.334477 1.167667 1.367114 1.247996 1.288805 1.220330 1.311592 1.408157 1.186248 1.182250 1.185271 1.367960 1.205807 1.222225 1.456883 1.611511 1.387136 1.359592 1.154173 1.326193 1.389088 1.244781 1.212626 1.270016 1.176413 1.468672 1.521847 1.437263 1.415050 1.503817 1.378523 1.549622 1.351264 1.328559 1.391142 1.362285 1.484462 1.773201 1.374523 1.615902 1.367628 1.610402 1.888457 1.405499 1.539725 1.770630 1.508110 1.746937 1.605373 1.829853 1.884974 1.906344 1.839430 1.653208 1.937905 1.498639 2.126187 1.909719 1.861638 1.825914 2.085220 1.762941 2.101663 2.072464 1.868941 1.986240 2.078265 2.000311 2.060859 2.109772 1.987712 1.759846 2.178871 1.832785 1.973740 2.068503 1.849535 1.884591 2.304530 1.842728 1.797939 2.169085 1.716648 2.201032 2.098026 1.978386 2.112171 2.259831 2.407144 2.205544 2.235808 2.491766 3.113238 2.460191 2.311450 2.131987 1.934751 2.062921 2.125901 2.418188 2.314523 2.402393 2.321078 2.310407 2.459890 2.724945 2.369313 2.546059 2.378826 2.897716 3.021782 2.819285 2.915756 2.898350 2.901602 2.932577 2.818208 3.095540 2.723751 2.884694 2.929510 2.933043 2.910164 2.865470 2.766083 3.003210 2.566370 2.633725 2.806926 2.737167 2.779677 2.912737 2.656582 2.699252 2.679071 2.691659 2.845333 2.761529 2.644861 2.603726 2.647016 2.770116 2.813138 2.697347 2.788898 2.676281 2.745418 2.793077 2.667142 2.854149 2.855087 2.713071 2.713889 3.026483 3.196756 2.859171 2.987139 3.006480 3.086496 2.969248 3.166535 3.890136 5.378879 57.408497 57.408809 57.391182 57.407361 57.411012 57.406277 57.399199 57.403051 57.401997 57.404183 57.409935 57.397665 57.396969 57.393203 57.392004 57.396210 57.387853 57.399022 57.401166 57.394059 57.383954 57.386473 80.069742 105.841548 9.791005657684D+02 PT7804.600S 2017-11-19T17:03:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85939 0.94320 0.89164 1.07127 1.06991 1.30939 0.27547 0.23501 0.47640 1.15953 0.83067 0.83463 0.83200 0.88672 0.88394 1.19808 0.08114 0.01960 0.39470 1.17432 0.81384 0.72132 0.53906 0.86892 0.86040 0.86173 0.01917 -0.00179 -0.05647 1.17440 0.81401 0.72785 0.57313 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85936 0.94495 0.90181 1.06572 1.06283 1.30015 0.28734 0.24359 0.47280 1.15938 0.83087 0.82291 0.79461 0.89022 0.89510 1.22494 0.07406 0.01305 0.41309 1.17437 0.81385 0.71971 0.56389 0.86042 0.85221 0.85468 0.02830 0.01381 -0.04717 1.17439 0.81404 0.72805 0.56979 0.79795 0.87421 0.90287 -0.00635 0.03603 0.14972 1.17429 0.81407 0.71815 0.68636 0.85888 0.88978 0.91469 0.08347 0.17784 0.21261 1.17426 0.81404 0.72189 0.67835 0.87433 0.89769 0.90727 0.13254 0.18570 0.20752 1.17440 0.81374 0.75001 0.46098 0.90734 0.89361 0.77685 -0.14977 -0.12550 0.14725 1.17435 0.81384 0.74822 0.44551 0.88950 0.90947 0.79584 -0.06901 -0.18636 0.15378 1.17427 0.81422 0.72532 0.71484 0.89561 0.89345 0.91000 0.18387 0.19779 0.23222 1.17428 0.81422 0.72516 0.71294 0.92391 0.91666 0.85634 0.25016 0.23371 0.13829 1.17437 0.81413 0.73317 0.64256 0.84179 0.89409 0.88375 0.05113 0.17179 0.15680 1.17429 0.81395 0.74413 0.56954 0.93058 0.90410 0.81097 0.17645 0.16429 0.26392 1.17437 0.81396 0.74790 0.57811 0.91482 0.92087 0.78079 0.15082 0.09503 0.25205 1.17428 0.81431 0.73321 0.71045 0.93968 0.81217 0.92750 0.22431 0.10713 0.22842 1.17446 0.81393 0.77288 0.33701 0.76705 0.94285 0.82087 -0.01338 -0.09547 0.18301 1.17427 0.81410 0.72304 0.69020 0.87252 0.90861 0.89363 0.10989 0.22545 0.17792 1.17430 0.81409 0.74320 0.54966 0.90351 0.92242 0.81466 0.05141 0.15575 0.26692 1.17443 0.81398 0.75682 0.39648 0.85600 0.90519 0.81006 -0.05364 -0.20496 0.03626 1.17440 0.81405 0.75146 0.55375 0.86285 0.92790 0.81992 0.10524 0.21679 0.18150 1.17440 0.81405 0.75207 0.55047 0.87109 0.90938 0.82911 0.20783 0.06773 0.24093 1.17435 0.81432 0.74804 0.68476 0.94991 0.72675 0.95818 0.21800 0.07283 0.18896 1.17442 0.81415 0.75559 0.51957 0.86996 0.91090 0.82150 0.16176 -0.01040 0.21233 1.17442 0.81415 0.75558 0.51989 0.85719 0.93105 0.81386 0.06203 0.15404 0.14534 1.17442 0.81418 0.75452 0.53302 0.87050 0.91341 0.81921 0.15189 0.04218 0.17085 0.51532 0.27837 0.51735 0.26782 0.51224 0.26909 0.51642 0.27389 0.50873 0.25478 0.51319 0.27230 0.51123 0.27943 0.51075 0.26327 0.51216 0.26230 0.51168 0.27893 0.51225 0.26159 0.51319 0.27631 0.51894 0.25832 0.51387 0.23290 0.51712 0.25279 0.51509 0.26513 0.50954 0.30004 0.51643 0.23568 0.51404 0.28042 0.51183 0.26123 0.51600 0.24395 0.51639 0.25329 0.51639 0.25162 0.51191 0.26981 0.51190 0.26952 0.51333 0.24443 0.51642 0.26117 0.51640 0.26105 0.51609 0.25752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270887 -0.118228 0.165927 -0.040705 -0.530139 -0.593600 0.351074 0.324850 -0.741587 -0.745671 -0.363582 -0.552220 -0.428728 -0.671460 0.296776 -0.589631 -0.395908 0.509389 -0.407845 -0.417073 -0.536097 -0.229791 -0.227549 -0.244185 0.206306 0.214831 0.218670 0.209681 0.236496 0.214515 0.209342 0.225985 0.225536 0.209395 0.226161 0.210501 0.222740 0.253235 0.230088 0.219779 0.190414 0.247894 0.205541 0.226943 0.240044 0.230323 0.231995 0.218282 0.218577 0.242241 0.222417 0.222549 0.226391 0.00000 -6.03869021e-02 2.72608766e-01 -1.45628256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1535 0.6929 -0.3702 0.8004 -144.1114 -126.2532 -149.5372 -9.2874 -5.6495 4.5421 -4.1441 13.7141 -9.5699 -9.2874 -5.6495 4.5421 -12.0463 62.6716 4.0739 -33.6703 78.6257 -40.1045 5.2584 5.3448 6.8034 -3.9488 -13852.1404 -2978.8538 -626.3431 -399.5638 -315.7235 -147.8784 -49.7127 110.1029 -74.5644 -2369.9765 -2524.5143 -649.0842 -3.4708 25.7290 1.8039 0 -984.3483761 4.747E-9 1.141E-5 -3.0810555,10.1960776,-7.1150221,-6.9049265,-4.200284,3.3769656 C01 [X(C22H29N1O1)] -0.0603869 0.2726088 -0.1456283 @ -0.000011452 0.000004198 -0.000001924 0.000005825 0.000003303 0.000043617 0.000005457 0.000036389 0.000018388 0.000029936 -0.000003603 -0.000023849 -0.000024972 -0.000013316 -0.000006208 -0.000005974 0.000010111 0.000003415 0.000013104 -0.000008500 -0.000003866 -0.000014773 -0.000023679 -0.000009423 -0.000007302 -0.000021192 0.000007384 -0.000001533 -0.000012565 -0.000021528 0.000011635 -0.000011610 -0.000004379 -0.000021813 0.000018350 -0.000000960 -0.000006803 0.000001283 0.000000251 0.000012060 -0.000008940 -0.000017400 0.000030918 -0.000013930 0.000001280 -0.000003690 -0.000022025 -0.000006762 -0.000000673 0.000000866 -0.000000354 -0.000015868 0.000049527 0.000005826 0.000001702 0.000001904 -0.000013573 0.000012412 -0.000020582 0.000004747 0.000000147 0.000001167 -0.000003990 -0.000012850 0.000000936 0.000015061 0.000006428 -0.000001207 -0.000003104 -0.000009647 0.000004413 0.000011017 -0.000002177 -0.000004385 -0.000007028 0.000013847 0.000004635 -0.000001320 -0.000000619 -0.000000458 0.000002716 0.000008381 0.000001418 -0.000001116 -0.000003462 -0.000000470 -0.000001028 0.000012536 -0.000001932 -0.000002903 -0.000001978 0.000011168 0.000005111 0.000004411 -0.000000862 -0.000013424 -0.000000784 -0.000005968 0.000009550 0.000000717 0.000009676 0.000001580 0.000010853 -0.000006562 0.000001537 0.000000576 0.000010148 0.000003300 -0.000018103 0.000009877 -0.000003386 0.000009244 -0.000002721 -0.000002285 -0.000006683 -0.000000648 -0.000003053 0.000002698 0.000012118 -0.000011301 0.000006107 -0.000006509 0.000017721 -0.000016738 0.000008950 0.000002692 -0.000003122 0.000009541 0.000017807 0.000001666 0.000006617 0.000003585 0.000004806 -0.000011698 -0.000005099 0.000004871 0.000008682 0.000001450 0.000001309 0.000001354 -0.000003971 -0.000005894 -0.000011523 0.000001611 -0.000002971 -0.000007268 -0.000014581 0.000000007 -0.000007339 -0.000005254 -0.000002499 0.000006029 0.000007461 -0.000003444 -0.000003151 0.000001329 -0.000005833 -0.000000013 0.000004632 294.2414999999998 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211483 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30407.inp" -scrdir="/scratch/" chk=000211483-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 000211483 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000054 0.079648 0.023770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.855579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.2819548872 298 692 298 88 88 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 53 53 53 1.00e+00 60 F C22H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:9,10,14,21,24,22,23,19,20,13,17,16,11,6,12,5,18,8,4,15,7,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,20.3,21.3/rA:53ONCCCCC3C3CCCC3C3CC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s6s7;s3;s3;s2;s7;s8;s2;s1s12;s11;s13s15;s16;s18;s18;s1;s19;s20;s22s23;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4084021 0.0931237 0.0792690 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= 20503 NPrTT= 102969 LenC2= 16712 LenP2D= 51066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.23D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.927436647605 -984.075724091049 -0.148287443445 -984.327526063505 -0.251801972456 -984.324799376544 0.002726686962 -984.347541534513 -0.022742157969 -984.348456941347 -0.000915406834 -984.348475105526 -0.000018164179 -984.348484485705 -0.000009380179 -984.348374949674 0.000109536031 -984.348383905738 -0.000008956064 -984.348381381099 0.000002524639 -984.348384582683 -0.000003201585 -984.348384652537 -0.000000069854 -984.348384652990 -0.000000000453 -984.348384653080 -0.000000000090 -984.348384653072 0.000000000008 -984.348384653 16 9.791005047485e+02 -6.201621594017e+03 2.280890749728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.28D+02 1.04D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.49D+02 3.12D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.65D-01 5.68D-02. 159 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.58D-04 1.18D-03. 80 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.91D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.95D-12 9.56D-08. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.46D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 724 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.237 6.483 267.025 10.503 8.618 163.288 480.140 4.032 487.306 20.784 27.049 294.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8213.900S 2017-11-19T17:37:52.000+01:00 -18.78437 -13.98288 -9.95411 -9.94607 -9.92258 -9.91582 -9.91426 -9.90997 -9.90633 -9.90378 -9.90256 -9.90250 -9.90134 -9.89982 -9.89980 -9.89934 -9.89807 -9.89668 -9.89191 -9.88967 -9.88779 -9.88700 -9.87903 -9.87892 -0.95921 -0.83137 -0.77982 -0.77237 -0.73779 -0.70892 -0.69990 -0.66939 -0.66894 -0.66276 -0.64549 -0.62739 -0.61172 -0.60966 -0.58741 -0.55697 -0.54865 -0.54098 -0.52081 -0.51456 -0.50331 -0.48082 -0.45618 -0.45459 -0.44029 -0.42985 -0.41779 -0.41066 -0.40715 -0.40667 -0.39743 -0.38904 -0.38759 -0.38175 -0.37854 -0.36859 -0.36747 -0.36663 -0.35780 -0.35374 -0.35024 -0.34384 -0.33594 -0.33433 -0.32899 -0.32194 -0.31764 -0.30988 -0.30524 -0.30373 -0.30227 -0.29743 -0.29255 -0.28467 -0.27923 -0.27456 -0.26871 -0.25972 -0.25584 -0.22145 -0.21352 -0.21104 -0.18035 -0.15566 -0.03375 -0.03212 -0.03168 -0.01439 0.04940 0.07675 0.08352 0.08567 0.09139 0.09510 0.09991 0.10222 0.10418 0.10683 0.11073 0.11664 0.12013 0.12420 0.13087 0.13261 0.13322 0.13520 0.14296 0.14609 0.15235 0.15576 0.16028 0.16042 0.16309 0.16650 0.16771 0.16875 0.17206 0.18134 0.18408 0.18646 0.19352 0.19537 0.19694 0.19924 0.20702 0.20998 0.21422 0.22122 0.22972 0.23204 0.23467 0.23514 0.23946 0.24957 0.25405 0.25806 0.26123 0.27447 0.27486 0.27822 0.28213 0.28757 0.29178 0.29714 0.30354 0.30474 0.30918 0.31166 0.32277 0.32763 0.32913 0.33745 0.34067 0.34280 0.35207 0.35580 0.35997 0.36186 0.36636 0.37034 0.37474 0.38308 0.38906 0.39282 0.39335 0.39829 0.40353 0.40476 0.40862 0.41451 0.41878 0.42208 0.42446 0.42818 0.43016 0.43368 0.43725 0.45096 0.45821 0.46368 0.46686 0.47366 0.47793 0.48681 0.49262 0.50402 0.50937 0.51976 0.52411 0.53884 0.55589 0.56046 0.56827 0.57770 0.59046 0.60381 0.61520 0.61992 0.62500 0.63629 0.64178 0.64930 0.65815 0.67221 0.68151 0.72475 0.73878 0.74598 0.75046 0.75879 0.76499 0.78040 0.80073 0.82985 0.84386 0.85211 0.86892 0.88071 0.89796 0.91277 0.91741 0.91803 0.92570 0.93322 0.95489 0.95953 0.96497 0.98181 1.00061 1.01088 1.02090 1.03477 1.04024 1.04984 1.05393 1.06565 1.07726 1.08625 1.09261 1.10181 1.10597 1.10726 1.12013 1.12599 1.12997 1.14514 1.15162 1.15883 1.16752 1.18507 1.18936 1.20810 1.22548 1.23267 1.25058 1.26955 1.29638 1.30751 1.31612 1.33450 1.34412 1.37553 1.38270 1.42344 1.45673 1.49378 1.50992 1.56855 1.66400 1.79569 22.32388 22.34556 22.51740 22.52275 22.54535 22.55763 22.56957 22.58786 22.60825 22.61335 22.62352 22.64518 22.65603 22.67997 22.68808 22.68983 22.70477 22.73458 22.74003 22.77804 22.78228 22.81833 31.58768 41.56703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270889 -0.118173 0.166025 -0.040791 -0.530015 -0.593764 0.350753 0.324906 -0.741656 -0.745593 -0.363685 -0.552215 -0.428639 -0.671369 0.296763 -0.589641 -0.395855 0.509362 -0.407802 -0.417055 -0.536041 -0.229760 -0.227560 -0.244202 0.206355 0.214818 0.218666 0.209731 0.236551 0.214531 0.209362 0.226003 0.225509 0.209367 0.226134 0.210525 0.222774 0.253239 0.230079 0.219773 0.190366 0.247870 0.205551 0.226959 0.240034 0.230310 0.231976 0.218272 0.218558 0.242238 0.222399 0.222549 0.226397 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.270889 -0.118173 0.166025 0.165563 -0.096532 -0.147482 0.350753 0.324906 -0.091760 -0.084583 0.069614 -0.298975 -0.198561 -0.013359 0.296763 -0.157131 -0.155821 0.509362 -0.177491 -0.185079 0.143027 -0.007361 -0.005011 -0.017805 0.00000 -6.19018800e-02 -2.63926425e-01 1.60451615e-01 3.12236766e+02 6.48307814e+00 2.67024776e+02 1.05030695e+01 8.61786620e+00 1.63288188e+02 -1.7860 -0.0006 0.0003 0.0007 1.7171 7.9477 18.1281 22.0143 23.5899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1049 21.8059 23.4826 40.2856 53.9062 75.2593 77.1605 106.5327 112.7009 138.1317 154.7137 188.0535 201.6760 210.1877 222.7365 235.5146 249.1555 263.0789 270.0619 290.5583 304.5569 312.5123 322.5159 340.6861 355.5404 378.0670 383.7896 403.0867 423.3423 451.0560 460.6311 481.8237 494.7988 510.7546 515.1855 556.8817 563.7969 604.8514 618.1955 622.7742 692.2373 704.9522 730.5566 749.8923 760.5636 779.2848 798.3415 812.7216 824.7783 852.1866 853.1876 878.2812 889.0411 892.7014 912.7751 916.6413 929.8472 936.7229 957.5753 974.2615 988.1172 989.8746 992.7557 1004.2546 1005.9330 1013.9779 1026.2590 1032.3905 1043.9465 1072.5087 1079.9256 1102.1655 1110.5016 1111.9739 1118.7285 1127.3405 1140.7725 1164.0946 1171.4866 1181.9311 1186.3912 1199.3795 1200.2650 1208.0195 1217.2728 1224.7776 1234.1557 1244.5511 1261.0354 1281.6872 1288.7494 1302.9255 1304.1349 1312.1063 1326.7387 1339.8239 1352.4970 1375.4014 1379.4117 1381.8875 1383.4490 1396.0302 1416.1076 1434.4913 1435.6579 1440.1824 1451.4562 1460.8318 1464.8451 1465.0791 1468.6323 1471.4751 1474.6108 1477.4401 1481.5580 1483.3769 1483.7355 1485.9264 1491.5706 1496.0334 1578.7693 1592.0820 1614.1837 1623.7995 2847.9613 2854.9789 2875.4748 2954.3394 2963.9255 2971.0809 2973.9268 2977.5486 2996.0774 3023.6288 3036.4716 3039.9233 3044.0158 3046.1106 3064.8145 3065.4303 3069.7749 3078.3434 3083.3380 3090.4627 3111.8108 3112.9775 3113.8542 3120.8606 3129.8326 3141.2918 3147.8540 3160.3232 3160.5076 3.7155 4.7965 3.9725 3.6260 3.2114 3.4254 3.2798 3.2172 2.5569 3.4956 2.8614 3.5183 2.9595 1.2444 2.2074 1.1788 1.8327 1.8018 1.3657 1.9350 2.8037 2.5952 2.8325 2.9366 2.9659 2.5854 2.8479 2.8212 3.3695 2.9267 2.8107 2.8967 3.5141 3.2595 3.5953 2.7693 4.1195 4.0539 6.3630 3.9218 5.7836 1.7627 3.0724 2.8353 2.4711 1.2463 1.4334 3.5789 2.9717 1.7448 1.8180 2.0905 2.5021 1.6464 2.1759 1.5271 1.5040 1.4358 1.9720 1.3895 1.8326 6.2234 1.3452 1.7742 4.0640 1.6854 2.2321 2.8693 2.1080 2.1034 1.5771 1.7463 2.0580 1.2637 1.5251 1.5803 1.4442 1.3754 1.0533 1.9270 1.1144 1.9742 2.4307 2.2267 2.5033 2.8641 1.7249 1.8132 1.6575 1.4775 1.5548 1.4987 1.3927 1.3226 1.2518 1.5135 1.4194 1.2637 2.0851 7.4884 2.0765 1.2339 3.1172 1.1941 1.1993 2.0590 1.1073 1.0782 1.0630 1.0507 1.0913 1.0813 1.0728 1.0652 1.0730 1.1583 1.9764 1.1006 1.1532 2.0304 7.2542 6.0392 6.1798 6.8063 1.0756 1.0632 1.0707 1.0332 1.0619 1.0357 1.0494 1.0474 1.0608 1.0981 1.0723 1.1037 1.0890 1.0989 1.0992 1.0999 1.0984 1.0997 1.0992 1.0989 1.0869 1.0889 1.0867 1.0990 1.0907 1.0958 1.0905 1.0940 1.1013 0.0007 0.0013 0.0013 0.0035 0.0055 0.0114 0.0115 0.0215 0.0191 0.0393 0.0404 0.0733 0.0709 0.0324 0.0645 0.0385 0.0670 0.0735 0.0587 0.0962 0.1532 0.1493 0.1736 0.2008 0.2209 0.2177 0.2472 0.2701 0.3558 0.3508 0.3514 0.3962 0.5069 0.5010 0.5622 0.5060 0.7715 0.8738 1.4327 0.8962 1.6329 0.5161 0.9661 0.9394 0.8422 0.4459 0.5382 1.3928 1.1911 0.7465 0.7797 0.9501 1.1652 0.7730 1.0681 0.7560 0.7662 0.7423 1.0654 0.7771 1.0543 3.5928 0.7811 1.0543 2.4230 1.0210 1.3851 1.8018 1.3535 1.4256 1.0837 1.2499 1.4953 0.9206 1.1246 1.1833 1.1073 1.0982 0.8517 1.5860 0.9242 1.6732 2.0632 1.9145 2.1854 2.5314 1.5479 1.6547 1.5529 1.4300 1.5215 1.4990 1.3956 1.3416 1.2983 1.6008 1.5297 1.4085 2.3375 8.4253 2.3416 1.4168 3.6831 1.4478 1.4564 2.5161 1.3745 1.3557 1.3439 1.3287 1.3868 1.3794 1.3744 1.3699 1.3877 1.5016 2.5635 1.4318 1.5116 2.6775 10.6531 9.0190 9.4871 10.5736 5.1400 5.1059 5.2160 5.3130 5.4963 5.3866 5.4685 5.4711 5.6101 5.9149 5.8250 6.0093 5.9455 6.0074 6.0835 6.0894 6.0987 6.1397 6.1572 6.1839 6.2013 6.2173 6.2081 6.3065 6.2950 6.3709 6.3666 6.4377 6.4812 0.0038 0.0185 0.0542 0.2320 0.1595 0.8545 6.5278 0.0024 0.0628 1.9337 1.2223 0.5305 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