Gaussian 09 GINC-KIMIK2080 CBGUSER 000258262 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 387.7552999999997 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21605.inp" -scrdir="/scratch/" chk=000258262.chk nprocshared=4 mem=3GB #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 000258262 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R56 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 4 5 6 15 24 7 31 32 8 33 34 9 10 11 13 12 14 15 35 16 36 18 37 19 38 20 39 21 40 17 17 41 42 22 43 23 44 22 45 23 46 47 48 25 49 26 27 28 50 29 51 30 52 30 53 1.7259 1.4956 1.4918 1.4188 1.4308 1.2926 1.5113 1.1155 1.1195 1.5121 1.1174 1.1174 1.4141 1.4168 1.403 1.4022 1.4021 1.4025 1.3997 1.0894 1.3923 1.0884 1.3967 1.0905 1.3973 1.0915 1.3981 1.0886 1.3977 1.0894 1.4068 1.396 1.0913 1.0843 1.3992 1.0888 1.3988 1.0891 1.3981 1.0887 1.3983 1.0885 1.088 1.0881 1.482 1.1046 1.4069 1.4058 1.3958 1.0904 1.3968 1.0949 1.3976 1.0897 1.3962 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 15 2 2 2 7 7 31 2 2 2 8 8 33 2 2 9 4 4 11 5 5 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 3 3 9 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 3 3 25 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 1 1 28 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 6 24 7 31 32 31 32 32 8 33 34 33 34 34 9 10 10 11 13 13 12 14 14 15 35 35 16 36 36 18 37 37 19 38 38 20 39 39 21 40 40 9 17 17 17 41 41 16 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 25 49 49 26 27 27 28 50 50 29 51 51 30 52 52 30 53 53 28 29 29 112.5748 118.3655 118.552 122.7339 110.4378 110.9071 109.5537 111.1286 108.4543 106.2335 113.9787 106.8618 109.2414 110.8828 110.0301 105.4554 119.8001 121.1316 118.798 120.4141 119.7849 119.7852 120.5666 119.7544 119.6784 119.7313 120.6814 119.5872 120.2989 120.259 119.441 120.0093 119.6137 120.3746 120.0364 120.1641 119.799 119.9552 120.2739 119.7708 120.094 120.0731 119.8329 118.0771 120.3572 121.3813 121.3517 119.3163 119.332 118.438 120.7538 120.7961 120.1815 119.8584 119.9601 120.2171 119.7708 120.0121 120.2159 119.8126 119.9715 120.1435 119.8773 119.9792 119.852 120.0538 120.0942 119.8298 120.0691 120.1011 119.9191 125.3439 114.7354 118.6936 121.5219 119.7845 120.3551 120.2782 119.3666 120.3405 119.576 120.0835 118.6848 120.7119 120.6032 118.7115 120.5956 120.6929 118.8673 119.0091 122.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 24 24 15 15 2 2 31 31 32 32 2 2 33 33 34 34 2 2 10 10 2 2 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 35 35 6 6 36 36 7 7 37 37 8 8 38 38 7 7 39 39 8 8 40 40 3 3 9 9 10 10 41 41 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 3 3 49 49 24 24 27 27 24 24 26 26 25 25 50 50 25 25 51 51 26 26 52 52 27 27 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 7 31 32 7 31 32 8 33 34 8 33 34 9 10 9 10 9 17 25 49 11 13 11 13 11 13 12 14 12 14 12 14 15 35 15 35 16 36 16 36 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 3 17 3 17 17 41 17 41 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 16 42 16 42 15 42 15 42 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 26 27 26 27 28 50 28 50 29 51 29 51 30 52 30 52 30 53 30 53 1 29 1 29 1 28 1 28 -65.2135 58.4382 175.3905 150.4247 -85.9236 31.0287 -61.2227 61.6289 175.2527 83.0665 -154.0819 -40.4581 168.8592 -17.186 26.6306 -159.4146 111.901 -72.9665 179.1324 -1.3447 -52.9306 128.5165 -176.4542 4.9929 67.1285 -111.4244 -70.8278 109.461 168.5433 -11.1679 52.2685 -127.4427 174.1663 -5.7078 0.0707 -179.8034 -174.0052 5.6037 0.0089 179.6178 -178.4576 2.0999 0.0953 -179.3472 178.2535 -1.638 -0.3086 179.7999 -179.5432 0.7047 0.1683 -179.5838 179.3907 -0.5619 -0.3231 179.7243 174.8259 -0.2542 -5.2987 179.6212 0.093 -179.9133 -179.5191 0.4746 0.1495 -179.9264 179.5876 -0.4883 0.0633 179.998 179.8163 -0.249 0.2785 -179.7413 -179.8295 0.1507 0.2468 -179.7095 -179.8004 0.2433 -174.6193 4.1245 0.3497 179.0936 -0.2679 -179.0112 179.7384 0.9951 -0.1806 179.8085 179.8954 -0.1155 -0.1408 179.8171 179.9247 -0.1174 -0.0338 179.9771 179.986 -0.0031 -0.0144 -179.9723 179.9418 -0.0161 174.075 -6.0124 -5.4965 174.4161 179.9134 -0.1714 -0.0008 179.9144 -179.8649 0.2245 0.0467 -179.8639 -0.0441 179.953 -179.9601 0.0371 -0.046 179.9845 179.8641 -0.1054 -179.9489 0.0451 0.054 -179.952 179.9938 -0.0002 -0.0367 179.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 318 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= 26565 NPrTT= 135119 LenC2= 20193 LenP2D= 60925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.48D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00336 0.00570 0.00616 0.00688 0.00789 0.00960 0.01290 0.01478 0.01543 0.01703 0.01876 0.01911 0.01960 0.01995 0.02015 0.02021 0.02039 0.02063 0.02072 0.02074 0.02079 0.02082 0.02090 0.02094 0.02096 0.02098 0.02106 0.02107 0.02108 0.02109 0.02112 0.02114 0.02114 0.02116 0.02116 0.02119 0.02126 0.02128 0.02132 0.02135 0.02137 0.02168 0.02202 0.03156 0.04264 0.04920 0.05933 0.06277 0.06504 0.10046 0.10081 0.13111 0.13445 0.14470 0.15231 0.15890 0.15984 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16011 0.16022 0.16054 0.16094 0.19784 0.21310 0.21969 0.21999 0.22000 0.22005 0.22021 0.22037 0.22154 0.22552 0.22966 0.23331 0.23390 0.23486 0.23603 0.23800 0.24538 0.24877 0.24969 0.25010 0.25545 0.26601 0.27864 0.29942 0.31235 0.31446 0.31606 0.31852 0.32080 0.32227 0.33114 0.33272 0.34242 0.34412 0.34658 0.34683 0.34759 0.34781 0.34798 0.34827 0.34849 0.34885 0.34921 0.34951 0.34964 0.34973 0.35004 0.35043 0.35084 0.35221 0.35525 0.37661 0.40406 0.40804 0.41362 0.41628 0.41636 0.41666 0.41723 0.41772 0.42912 0.43996 0.44601 0.44931 0.45119 0.45403 0.45446 0.45560 0.45659 0.45826 0.45906 0.46011 0.46071 0.46160 0.46409 0.46636 0.49660 0.49789 0.54908 0.70893 RFO step: Lambda=-1.83076965D-08. 1 2 0.00050265 0.00000010 0.00000010 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 3.44552 2.79547 2.80889 2.67551 2.69181 2.47612 2.88698 2.10228 2.08799 2.89627 2.08683 2.08082 2.69488 2.70488 2.68081 2.67487 2.68361 2.67783 2.67284 2.06595 2.66707 2.06561 2.66768 2.07256 2.66840 2.07185 2.67326 2.07361 2.67304 2.07376 2.69572 2.65960 2.07164 2.06936 2.67578 2.07110 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2.03262 2.10711 2.10769 2.06715 2.10448 2.07630 2.10238 2.10442 2.08632 2.09244 2.10580 2.08452 2.09286 2.10767 2.08314 2.09237 2.02896 2.15650 2.09730 2.12328 2.07188 2.08764 2.06657 2.10780 2.10750 2.09714 2.09255 2.09349 2.09823 2.09141 2.09354 2.09580 2.09193 2.09545 2.09523 2.09274 2.09522 2.08733 2.09774 2.09812 2.08750 2.09739 2.09829 2.12537 2.13644 2.02113 2.09020 2.11646 2.07652 2.11144 2.08916 2.08259 2.10696 2.06360 2.11263 2.06793 2.11261 2.10264 2.07321 2.11172 2.09825 2.07739 2.07549 2.13031 -0.95358 1.20759 -3.02719 2.59202 -1.53000 0.51840 -1.16385 0.95939 2.97790 1.56901 -2.59093 -0.57242 -2.97110 0.14891 0.59838 -2.56479 2.61460 -0.55835 3.08468 -0.08176 -0.88828 2.29919 -3.07164 0.11584 1.18132 -1.91439 -1.15109 1.98473 3.01998 -0.12737 0.97877 -2.16859 3.08243 -0.02018 -0.03850 -3.14111 -3.10068 0.09515 0.02010 -3.06726 -3.09419 0.05560 0.00227 -3.13113 3.08933 -0.05443 -0.00706 3.13237 3.13782 -0.00323 0.00189 -3.13916 -3.14095 0.00248 -0.00501 3.13841 -3.13582 0.03600 -0.03124 3.14058 0.00077 -3.11117 3.08936 -0.02258 0.00321 3.14071 3.13649 -0.00919 0.00186 3.13692 -3.14028 -0.00522 0.00638 -3.13938 -3.13304 0.00438 0.00437 -3.13664 -3.13906 0.00312 -3.12276 -0.03581 -0.01369 3.07325 -0.00431 -3.09126 3.10737 0.02041 -0.00394 3.13916 -3.14144 0.00165 -0.00254 3.13692 -3.13759 0.00187 -0.00082 3.13927 -3.13823 0.00186 -0.00055 -3.14001 3.14046 0.00100 3.12096 -0.02110 0.00266 -3.13939 3.14107 -0.00132 -0.00007 3.14072 -3.14146 -0.00004 -0.00032 3.14110 0.00022 3.14126 -3.14058 0.00046 0.00055 3.14144 -3.14086 0.00002 -3.14085 0.00002 0.00130 -3.14102 3.14046 -0.00040 -0.00043 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.002258 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 4 5 6 15 24 7 31 32 8 33 34 9 10 11 13 12 14 15 35 16 36 18 37 19 38 20 39 21 40 17 17 41 42 22 43 23 44 22 45 23 46 47 48 25 49 26 27 28 50 29 51 30 52 30 53 1.8233 1.4793 1.4864 1.4158 1.4244 1.3103 1.5277 1.1125 1.1049 1.5326 1.1043 1.1011 1.4261 1.4314 1.4186 1.4155 1.4201 1.417 1.4144 1.0933 1.4114 1.0931 1.4117 1.0968 1.4121 1.0964 1.4146 1.0973 1.4145 1.0974 1.4265 1.4074 1.0963 1.0951 1.416 1.096 1.4157 1.096 1.4134 1.0959 1.4133 1.096 1.0958 1.0959 1.473 1.1109 1.4215 1.4239 1.4112 1.0969 1.407 1.0944 1.4085 1.0936 1.4124 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 15 2 2 2 7 7 31 2 2 2 8 8 33 2 2 9 4 4 11 5 5 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 3 3 9 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 3 3 25 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 1 1 28 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 6 24 7 31 32 31 32 32 8 33 34 33 34 34 9 10 10 11 13 13 12 14 14 15 35 35 16 36 36 18 37 37 19 38 38 20 39 39 21 40 40 9 17 17 17 41 41 16 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 25 49 49 26 27 27 28 50 50 29 51 51 30 52 52 30 53 53 28 29 29 115.0215 119.7852 120.861 121.4493 112.9629 111.7135 107.44 109.3835 107.842 107.2463 113.4849 108.2631 108.752 109.4047 109.9424 106.762 120.9943 121.7073 117.2875 120.431 120.5827 118.9355 120.6945 120.5111 118.7936 121.7231 121.773 116.4688 120.7272 120.7567 118.4453 120.5774 118.9653 120.4557 120.5735 119.5385 119.888 120.6528 119.4347 119.9124 120.7594 119.3552 119.8853 116.2528 123.5579 120.1651 121.6538 118.7103 119.6143 118.4087 120.761 120.7548 120.1576 119.8941 119.9478 120.2191 119.8292 119.9507 120.0799 119.8594 120.0603 120.048 119.9061 120.046 119.5953 120.1906 120.214 119.6058 120.171 120.223 121.7745 122.4112 115.8002 119.7574 121.2639 118.9787 120.9759 119.6997 119.3244 120.7184 118.2348 121.0468 118.4801 121.0449 120.475 118.7836 120.9947 120.2217 119.0234 118.9133 122.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 24 24 15 15 2 2 31 31 32 32 2 2 33 33 34 34 2 2 10 10 2 2 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 35 35 6 6 36 36 7 7 37 37 8 8 38 38 7 7 39 39 8 8 40 40 3 3 9 9 10 10 41 41 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 3 3 49 49 24 24 27 27 24 24 26 26 25 25 50 50 25 25 51 51 26 26 52 52 27 27 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 7 31 32 7 31 32 8 33 34 8 33 34 9 10 9 10 9 17 25 49 11 13 11 13 11 13 12 14 12 14 12 14 15 35 15 35 16 36 16 36 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 3 17 3 17 17 41 17 41 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 16 42 16 42 15 42 15 42 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 26 27 26 27 28 50 28 50 29 51 29 51 30 52 30 52 30 53 30 53 1 29 1 29 1 28 1 -54.6339 69.1949 -173.4437 148.5261 -87.6451 29.7163 -66.675 54.9829 170.6253 89.894 -148.448 -32.8056 -170.227 8.5371 34.3031 -146.9328 149.803 -31.9904 176.7447 -4.6828 -50.918 131.7007 -176.0194 6.5993 67.6583 -109.723 -65.9385 113.7356 173.043 -7.2829 56.1017 -124.2242 176.6095 -1.1575 -2.2074 -179.9744 -177.6555 5.4535 1.1525 -175.7385 -177.2918 3.1788 0.1322 -179.3972 177.0109 -3.1074 -0.409 179.4726 179.7856 -0.184 0.106 -179.8637 -179.9651 0.1395 -0.2849 179.8198 -179.6659 2.0626 -1.7865 179.942 0.0453 -178.2574 177.0068 -1.2959 0.1846 179.95 179.707 -0.5277 0.1079 179.7343 -179.9226 -0.2961 0.3697 -179.8697 -179.5114 0.2492 0.2501 -179.7157 -179.8551 0.1791 -178.9222 -2.0578 -0.7826 176.0819 -0.2494 -177.1141 178.0382 1.1736 -0.2267 179.859 -179.9919 0.0937 -0.1451 179.7323 -179.7712 0.1063 -0.0481 179.8662 -179.8082 0.106 -0.0322 -179.9096 179.9335 0.0562 178.835 -1.1937 0.1736 -179.8552 179.9658 -0.0791 -0.0062 179.949 -179.9908 -0.0016 -0.0193 179.9699 0.0158 179.9844 -179.9395 0.0291 0.0341 179.9949 -179.9548 0.006 -179.9591 -0.0005 0.0722 -179.9692 179.9344 -0.0243 -0.0268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.7552999999997 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2506206 0.0506793 0.0471536 -9.93968 -9.93388 -9.93121 -9.92944 -9.92397 -9.92293 -9.92252 -9.92149 -9.91690 -9.91219 -9.90858 -9.90452 -9.90418 -9.90362 -9.90247 -9.90235 -9.90177 -9.90118 -9.90068 -9.90003 -9.89825 -9.89753 -9.88994 -9.88905 -9.88827 -9.19270 -7.01791 -7.00474 -7.00396 -0.86651 -0.86137 -0.83637 -0.78666 -0.78422 -0.78142 -0.76296 -0.70758 -0.70290 -0.70023 -0.69330 -0.68021 -0.67753 -0.66906 -0.65961 -0.63207 -0.59743 -0.58903 -0.57479 -0.55081 -0.54994 -0.54554 -0.54124 -0.53043 -0.52049 -0.50468 -0.48490 -0.46895 -0.46739 -0.46098 -0.44330 -0.43491 -0.42643 -0.42343 -0.41821 -0.41516 -0.40906 -0.40434 -0.40301 -0.39626 -0.39349 -0.38453 -0.38203 -0.37927 -0.37701 -0.37203 -0.36968 -0.36354 -0.35153 -0.34365 -0.33754 -0.33202 -0.32888 -0.32443 -0.32409 -0.32264 -0.31458 -0.30618 -0.30286 -0.30185 -0.29845 -0.29453 -0.28215 -0.27607 -0.26009 -0.24682 -0.24058 -0.23154 -0.22712 -0.22495 -0.22173 -0.21809 -0.18954 -0.16345 -0.08824 -0.05240 -0.04263 -0.03896 -0.03653 -0.03179 -0.02713 -0.01141 -0.00295 0.01895 0.07114 0.08852 0.09058 0.09236 0.09416 0.09742 0.10078 0.10876 0.11122 0.11487 0.12331 0.12447 0.12721 0.13019 0.13499 0.13560 0.14003 0.14321 0.14349 0.14368 0.14801 0.15272 0.15367 0.15599 0.15986 0.16631 0.16942 0.17230 0.17923 0.18328 0.19663 0.20613 0.20849 0.21299 0.21597 0.22002 0.22718 0.22859 0.23831 0.23894 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-0.02558 -0.06985 -0.11996 -0.05774 -0.03318 0.04559 0.00709 -0.08640 0.01859 -0.00291 -0.02658 0.13555 -0.11163 -0.00323 0.02873 0.27009 0.26255 -0.21023 -0.07151 0.16932 0.06792 -0.03410 -0.05101 0.02566 -0.08402 -0.04450 -0.02766 -0.07419 -0.01892 0.04771 -0.01423 -0.01234 -0.52823 0.25798 -0.03558 -0.18562 0.29331 0.41004 0.88238 0.03630 0.09587 0.11308 0.15271 0.01251 0.47186 -0.00446 -0.02715 0.00807 -0.32505 -0.61122 0.26272 0.04371 -0.14711 0.00504 0.02722 0.00006 -0.01852 -0.00514 0.03486 0.01927 -0.00577 -0.00084 -0.00425 0.00906 -0.00014 0.00004 0.00252 -0.00870 -0.00071 -0.00006 -0.00128 -0.00010 0.00000 -0.00013 -0.00007 0.00015 -0.00018 0.00021 -0.00084 0.00206 0.00497 0.00054 -0.01626 -0.00020 0.00031 -0.00086 -0.00404 0.00186 0.00640 0.00012 0.00004 -0.00015 0.00283 0.00076 0.00036 -0.00015 0.00006 0.00001 -0.00144 -0.00128 -0.00069 0.00171 0.00133 0.00003 0.00007 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00019 0.00001 0.00011 0.00023 0.00001 0.00330 0.00007 0.00000 0.00074 0.00279 0.00512 -0.00764 0.00127 0.00196 -0.00259 -0.00098 -0.00039 -0.00145 -0.01048 -0.00331 0.00004 -0.00007 0.00019 0.00156 0.00132 0.00033 -0.01341 -0.00602 -0.00210 0.00473 0.00492 0.00540 -0.00430 0.00546 0.00713 -0.00764 -0.00541 -0.01570 -0.00006 -0.00570 0.00746 -0.02072 -0.06587 0.04567 -0.02675 -0.00736 0.01386 -0.01014 0.04523 -0.11344 0.00034 -0.00381 -0.00276 0.00014 0.00169 -0.00208 0.00240 0.00183 -0.08555 0.01560 0.07060 0.03194 0.10585 0.01192 0.02920 -0.01076 -0.00695 0.01137 -0.00438 0.00263 -0.00132 0.00604 -0.02767 0.02382 -0.00022 0.01484 -0.00069 0.00011 -0.00004 0.00006 -0.00782 -0.01935 0.00319 0.00187 -0.00258 -0.00077 -0.00032 -0.00028 0.00079 -0.00679 -0.02003 -0.01810 -0.27038 -0.04072 -0.01414 -0.00019 -0.01112 -0.02295 0.07150 0.24869 0.27320 0.08638 -0.03912 0.05739 -0.00514 0.08416 -0.07035 0.08541 -0.07332 0.12763 -0.33709 0.48692 0.40004 0.10480 -0.24498 -0.19232 -0.02046 0.01584 -0.00429 -0.05129 0.10380 0.06755 0.19193 0.31540 -0.31509 -0.28427 0.12428 -0.38492 -0.46522 0.13973 -0.22628 0.10228 -0.29690 -0.31514 0.25720 0.16735 -0.35424 0.38582 0.08437 0.00006 -0.12496 0.21639 -0.27092 0.65766 0.20543 -0.96574 -0.67162 0.27660 0.18610 0.03080 0.14090 -0.04224 -0.09797 -0.06776 0.29080 0.24850 0.21235 2.31989 0.91164 0.07227 0.50001 -0.29417 0.28803 -0.10643 0.03464 -0.56203 0.28832 0.50571 -0.58174 -0.80760 0.53912 -0.72893 0.53366 -0.36743 -0.35513 0.42371 -0.09517 -0.15440 0.33981 -0.13535 -0.05498 -0.11316 -0.40042 0.19995 0.33139 -0.12729 0.30342 0.29422 0.00129 0.40038 0.48990 -0.21956 0.24413 0.09460 -0.04960 -0.01945 0.09081 -0.22514 0.14007 -0.16110 -0.20769 0.16060 0.24748 0.02117 -0.19514 -0.21459 0.42997 -0.16370 0.35440 0.34123 -0.70495 -0.92838 1.80132 1.14828 -1.31345 0.94582 -0.53520 -0.32091 -1.07045 0.19703 0.04092 -0.37097 -0.44161 1.03100 -0.19492 0.56439 -0.45524 -0.05108 -0.12040 -0.60917 0.18931 -0.20032 0.06236 0.38384 -0.53010 -0.20392 0.46108 0.22203 1.02376 0.00035 0.00244 -0.26683 0.14201 0.13374 -0.06281 0.07682 -0.03359 -0.05949 -0.01205 -0.18544 0.34229 -0.47188 0.48487 -0.15185 -0.31782 -1.52674 -1.56298 0.68259 -0.37083 -1.53670 0.36835 0.13207 -0.24625 -0.23643 0.33835 0.12045 -0.05291 0.33389 -0.41990 0.27339 0.00691 0.06811 1.20469 -0.69650 -0.05712 0.39887 -0.66390 -1.00216 -2.41729 -0.04943 -0.62142 -0.25689 -0.42123 -0.07317 -1.62347 0.03201 0.13313 -0.04787 1.22309 2.17160 -0.81063 -0.11243 0.29429 -0.06406 -0.05018 0.00050 0.02413 -0.09490 -0.24505 -0.05767 0.01345 0.00289 0.01024 -0.07823 0.00484 0.00187 -0.03736 0.14371 0.02360 -0.01731 -0.01411 -0.01054 0.00323 0.00228 0.01306 0.00337 0.00025 -0.00033 -0.00042 0.00562 0.01742 -0.00319 0.08214 -0.00012 -0.00273 0.00368 0.00700 -0.00491 -0.05013 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -1.2369 1.6800 0.2822 2.1052 -169.0772 -175.9407 -182.3857 7.6651 9.5446 -2.1318 6.7240 -0.1395 -6.5845 7.6651 9.5446 -2.1318 -246.7653 143.6514 88.1441 -108.7703 130.4525 19.8629 -62.4886 42.2070 -16.8710 1.3627 -19368.7757 -7186.2055 -2425.3285 4810.4369 859.5837 4194.6185 -698.5065 270.7425 -683.0534 -4764.1272 -3826.1127 -1779.1174 -385.0376 233.3399 1443.5095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7552999999997 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405618 0.0473512 0.0448567 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= 324 324 324 324 324 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 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= 26565 NPrTT= 135119 LenC2= 19839 LenP2D= 59728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.83D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 322 322 322 324 324 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1610.10700864229 -1610.25098811631 -0.143979474025 -1610.48679673104 -0.235808614729 -1610.03839016851 0.448406562530 -1610.49286562829 -0.454475459779 -1610.54486179281 -0.051996164516 -1610.54562705089 -0.000765258086 -1610.54573666549 -0.000109614600 -1610.54574681429 -0.000010148796 -1610.54584053932 -0.000093725031 -1610.54586338202 -0.000022842697 -1610.54586017748 0.000003204541 -1610.54586407973 -0.000003902258 -1610.54586417921 -0.000000099481 -1610.54586418202 -0.000000002802 -1610.54586418242 -0.000000000405 -1610.54586418240 0.000000000018 -1610.54586418245 -0.000000000045 -1610.54586418 18 1.604393135110e+03 -9.015994740299e+03 3.175766753570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 402653184 MDV= 402396643 LenX= 402396643 LenY= 402270886 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. -4.86642178e-01 6.60971447e-01 1.11014513e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032534092 -0.022856283 -0.021101296 -0.008228628 -0.009256190 0.005881466 -0.014832067 0.003163037 0.001723594 0.007233354 -0.001479843 0.006753122 0.010800845 0.015542105 -0.006887199 -0.003968875 0.013072079 -0.007861196 -0.002069777 -0.011130856 0.004094059 0.005500921 0.010829613 -0.001197483 -0.001971366 -0.000850711 -0.000035015 -0.006895996 0.002859303 0.001540918 0.007010638 0.000002536 0.002549909 0.007713603 -0.005132164 0.004006830 -0.002774334 -0.002233441 0.000355445 -0.002790235 0.004134960 -0.001818370 0.013364926 -0.008669913 -0.008236542 -0.000056055 -0.000214512 0.010343920 0.005399676 -0.001896556 0.003609351 0.006854331 0.007592417 -0.000075714 0.003176135 -0.009288330 0.003261459 -0.010448203 0.001394794 -0.003550393 -0.009718521 0.001447341 -0.004475832 -0.004267380 0.008734208 -0.004048874 -0.006812648 -0.007772515 -0.002156049 0.013748298 -0.007643528 -0.005940916 -0.008273221 0.011606087 0.009514873 0.001899917 0.004069279 0.002492956 -0.009169838 -0.008072347 -0.002247644 0.006020835 0.005264628 0.000958303 -0.008441188 -0.004576890 -0.000342171 -0.012650069 0.012325622 0.010018411 0.001518695 0.002775956 -0.000452715 -0.000540143 -0.000141946 -0.012746401 0.000629002 -0.007178954 0.002984034 -0.009476761 0.004019204 0.004303743 0.003843454 -0.002605414 0.000502223 0.000303261 -0.001518061 0.003549631 0.003409507 -0.001314295 0.001083308 0.001603948 -0.000077474 0.000773071 -0.002291155 -0.004930247 0.000847846 -0.000053167 0.004729473 -0.001315518 -0.000576063 0.000037384 0.003275656 0.005156855 -0.004020319 0.002461424 0.002726855 0.004110902 -0.000141949 0.001179017 -0.004436956 0.000912273 -0.004703869 0.000544068 -0.001889960 -0.004720948 0.000631024 -0.002272290 -0.001912556 0.004613151 -0.002135973 -0.003345347 -0.004093998 -0.001112243 -0.003769772 0.004128599 0.002922754 0.000075083 0.003746927 0.002106558 -0.000212397 0.002143627 0.001214987 0.002891786 0.000283589 -0.000685767 0.000375544 -0.002410169 -0.001314615 0.032534092 0.006634526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1610.56428282693 -1610.56432155663 -0.000038729698 -1610.56432148927 0.000000067357 -1610.56432169123 -0.000000201964 -1610.56432173493 -0.000000043699 -1610.56432173917 -0.000000004236 -1610.56432173934 -0.000000000166 -1610.56432173937 -0.000000000038 -1610.56432174 8 1.603217988580e+03 -8.927889864776e+03 3.132369116621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 402653184 MDV= 402396643 LenX= 402396643 LenY= 402270886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706757 -14.018518 -14.003105 -9.974875 -9.949000 -9.947785 -9.937595 -9.935506 -9.932371 -9.928732 -9.927512 -9.926874 -9.925931 -9.919853 -9.919408 -9.913506 -9.911376 -9.910918 -9.910543 -9.909379 -9.907215 -9.907169 -9.906779 -9.906358 -9.906342 -9.904867 -9.903162 -9.899360 -9.897649 -9.897067 -9.185777 -7.011467 -6.997932 -6.997423 -0.866913 -0.857649 -0.814698 -0.781769 -0.776971 -0.770657 -0.758301 -0.706315 -0.701361 -0.696317 -0.692833 -0.678140 -0.673588 -0.669089 -0.659007 -0.634963 -0.599495 -0.589028 -0.570975 -0.551126 -0.546859 -0.544091 -0.543219 -0.529772 -0.521672 -0.503411 -0.483088 -0.467370 -0.462378 -0.458072 -0.439109 -0.436855 -0.432392 -0.423418 -0.418508 -0.411032 -0.409189 -0.404303 -0.403721 -0.392264 -0.389802 -0.383651 -0.380608 -0.376627 -0.375423 -0.371580 -0.363810 -0.362059 -0.358214 -0.346323 -0.341748 -0.332272 -0.326456 -0.322425 -0.321584 -0.318474 -0.316010 -0.308891 -0.307108 -0.303123 -0.301989 -0.296551 -0.284492 -0.272067 -0.252152 -0.245058 -0.239253 -0.231784 -0.227040 -0.224935 -0.222098 -0.215042 -0.194147 -0.166587 -0.096314 -0.054579 -0.048225 -0.043490 -0.041432 -0.036232 -0.030181 -0.022721 -0.017213 0.007529 0.078218 0.081582 0.086809 0.087444 0.091087 0.094147 0.097989 0.105758 0.107347 0.110638 0.116668 0.118531 0.124803 0.128319 0.131578 0.133860 0.136974 0.138475 0.139829 0.143318 0.146829 0.149034 0.151861 0.152763 0.159084 0.161379 0.166186 0.170642 0.175535 0.184866 0.193318 0.197596 0.204138 0.210266 0.212446 0.218031 0.219549 0.225110 0.231574 0.232228 0.241386 0.249121 0.258276 0.259705 0.264262 0.268601 0.271536 0.274658 0.280779 0.285545 0.287775 0.294205 0.295348 0.299469 0.306423 0.312259 0.312899 0.314580 0.319481 0.321081 0.325060 0.327054 0.333693 0.338792 0.341805 0.345082 0.348505 0.351270 0.354131 0.357820 0.361141 0.362884 0.366574 0.369533 0.373021 0.376026 0.377470 0.380333 0.381364 0.383654 0.386616 0.389559 0.397858 0.398837 0.401078 0.403754 0.406724 0.408458 0.408878 0.411182 0.418411 0.420774 0.423859 0.428755 0.430630 0.434584 0.437807 0.442741 0.446464 0.455769 0.460185 0.465004 0.473022 0.481019 0.485335 0.491434 0.494607 0.502513 0.504552 0.509583 0.517303 0.533151 0.535474 0.548589 0.555124 0.563028 0.566583 0.577983 0.597163 0.603087 0.612569 0.616917 0.621678 0.625666 0.627823 0.633370 0.638202 0.639196 0.643468 0.650030 0.654709 0.660645 0.672922 0.676185 0.684515 0.689789 0.693868 0.706892 0.714892 0.727119 0.731589 0.738494 0.754308 0.763723 0.772143 0.791099 0.815326 0.841516 0.860644 0.871992 0.888293 0.906380 0.907547 0.914578 0.916575 0.929177 0.930589 0.940663 0.948626 0.953240 0.961548 0.978260 0.979880 0.989229 1.001663 1.009834 1.018099 1.024994 1.036343 1.039599 1.054824 1.066565 1.067523 1.078985 1.091737 1.108249 1.115576 1.125783 1.131902 1.158928 1.165308 1.175808 1.191933 1.202122 1.215372 1.230373 1.236521 1.255211 1.277995 1.313345 1.334386 1.336961 1.353730 1.362395 1.396770 1.408916 1.440687 1.480050 1.490350 1.519694 1.527376 1.596203 5.870971 5.902617 5.905827 8.802284 22.265214 22.314000 22.331942 22.350734 22.486028 22.532635 22.541836 22.552833 22.555566 22.559073 22.567256 22.578620 22.579821 22.619943 22.639863 22.649627 22.658735 22.663168 22.677619 22.685549 22.688996 22.695111 22.719622 22.762107 22.773813 22.784999 22.787619 31.556782 31.583327 217.703681 137.016889 22.047102 22.045438 15.956709 15.954326 15.956822 15.955558 15.956821 15.956733 15.954200 15.954669 15.954887 15.954729 15.954429 15.954912 15.955187 15.955842 15.955736 15.956353 15.954807 15.954496 15.955927 15.956028 15.955419 15.956009 15.954706 15.954567 15.954577 15.954555 15.953077 21.398078 20.479131 20.497399 20.497625 1.771427 1.903720 1.900068 1.498726 1.517996 2.021592 1.761778 1.534292 1.730986 1.625433 1.735905 1.605024 1.607072 1.719011 1.779408 1.581918 1.590344 1.763529 1.443466 1.440242 1.462963 1.537268 1.514801 1.517323 1.450354 1.377231 1.191742 1.054150 1.295794 1.048107 1.428610 1.291094 1.311635 1.388405 1.380026 1.390970 1.333843 1.365892 1.382451 1.235766 1.489606 1.348243 1.326294 1.266745 1.251408 1.207169 1.261347 1.146285 1.240202 1.246825 1.286157 1.584288 1.212939 1.197936 1.181235 1.395630 1.297046 1.424128 1.320301 1.452813 1.372290 1.371060 1.634882 2.377813 1.418606 1.145351 1.373331 1.125511 1.164313 1.169115 1.204734 1.707695 1.541719 1.601869 1.577876 1.386541 1.368291 1.388236 1.420884 1.407444 1.470925 1.576462 2.659092 1.737534 1.406820 1.609303 1.571298 1.243157 1.339623 1.492228 1.232947 1.303790 1.373712 1.480762 1.303932 1.349212 1.114346 1.219825 1.304790 1.262746 1.261479 1.301192 1.176024 1.282717 1.321921 1.322404 1.495711 1.308736 1.334184 1.424939 1.361238 1.300329 1.403011 1.362325 1.329294 1.462306 1.485221 1.058837 1.259306 1.029295 1.085458 1.192759 1.417292 1.183221 1.315898 1.266933 1.370762 1.287635 1.390455 1.653091 1.259970 1.362142 1.243626 1.608352 1.403673 1.484496 1.480208 1.360000 1.434890 1.594448 1.610911 1.677913 1.400222 1.584447 1.604413 1.746875 1.545370 1.645714 1.644868 1.550294 1.930199 2.008326 1.705065 1.861856 1.593936 1.679820 1.872230 1.549400 1.658208 1.686391 1.816514 1.831646 1.550372 1.813748 1.632110 1.641425 1.702945 1.905107 1.715572 1.731360 1.605426 1.875821 1.977531 2.137952 2.180299 2.009453 1.937090 2.174885 2.009341 1.838451 2.123969 2.079607 2.189445 1.925268 1.982537 2.004711 1.883045 1.877941 1.965059 1.746463 1.806734 2.158492 2.062741 2.657791 1.992583 2.165591 1.964765 2.043586 2.358515 1.939406 1.894608 2.300263 2.315855 2.588257 2.885504 3.067230 2.607510 2.755253 2.903551 2.357544 1.960633 2.594220 2.285302 2.170595 2.373660 2.266654 2.063860 2.066023 3.170889 2.359205 2.289269 2.520499 2.508216 2.586695 2.249752 2.613023 2.455720 2.249134 2.564077 2.366812 2.505293 2.534287 2.585077 2.667227 2.618006 2.865388 2.911937 2.802383 2.908958 2.932870 2.901759 2.937688 2.892538 2.952861 2.933706 2.883644 3.015564 2.974826 2.914339 3.012339 2.840572 2.884859 3.047262 2.992982 3.043106 3.007133 2.955336 3.060310 3.022738 2.752356 2.738090 2.814144 2.977565 2.664200 2.684106 2.566764 2.576957 2.669772 2.735374 2.754222 2.659231 2.740048 2.775477 2.704719 2.724740 2.890679 2.796884 2.749779 2.798043 2.796494 2.968072 2.985152 2.932965 3.056676 3.803400 4.240190 16.519163 16.515137 16.581062 34.859207 57.409737 57.408330 57.406752 57.409313 57.410476 57.410077 57.409785 57.406395 57.407180 57.406760 57.407597 57.402715 57.405903 57.401905 57.401987 57.392441 57.389493 57.391181 57.391725 57.396095 57.396921 57.393529 57.399092 57.381512 57.382533 57.382060 57.381645 80.067428 80.069636 561.918275 1.603217988580D+03 PT15301.400S 2018-02-22T07:48:37.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97432 1.01000 1.08734 0.92507 1.79287 1.79812 1.79800 0.22762 0.22737 0.22773 0.80332 0.86820 0.86276 0.72736 0.84381 0.86378 1.15926 0.83092 0.81773 0.77892 0.98253 1.14207 0.92018 0.12334 0.36100 0.05547 1.15966 0.83039 0.87339 0.78573 0.95770 1.04823 0.93625 -0.05959 0.30500 0.27132 1.17427 0.81408 0.72392 0.73934 0.82861 0.90572 0.91662 0.14116 0.14809 0.15797 1.17427 0.81410 0.72216 0.75629 0.94244 0.92162 0.78674 0.20910 0.20438 0.10304 1.17440 0.81400 0.76891 0.29901 0.85747 0.79966 0.92028 -0.05141 0.10595 -0.20978 1.17437 0.81392 0.75658 0.37575 0.91471 0.89709 0.78865 -0.19953 -0.17671 0.15762 1.17437 0.81393 0.75764 0.35321 0.89311 0.91065 0.79858 -0.12984 -0.23418 0.14197 1.17422 0.81399 0.73922 0.54330 0.87386 0.86079 0.93421 0.15236 0.24139 0.22329 1.17426 0.81409 0.74354 0.53402 0.91085 0.84793 0.90016 0.16757 0.23501 0.08162 1.17435 0.81399 0.75136 0.54611 0.93252 0.90852 0.79040 0.21904 0.02074 0.22078 1.17435 0.81397 0.75296 0.55249 0.92089 0.91884 0.79231 0.20694 0.02043 0.22193 1.17435 0.81401 0.75254 0.53843 0.91354 0.92911 0.79033 0.15005 0.17338 0.22302 1.17436 0.81398 0.75353 0.53683 0.89585 0.94300 0.79239 0.11050 0.19397 0.22147 1.17438 0.81392 0.76585 0.37905 0.86107 0.79880 0.92552 -0.04419 0.12078 -0.12070 1.17439 0.81406 0.75447 0.52607 0.88009 0.79554 0.94363 0.02722 0.17868 0.13857 1.17429 0.81409 0.74554 0.53277 0.90391 0.84941 0.89933 0.19055 0.24456 0.08117 1.17439 0.81411 0.75559 0.51499 0.91290 0.92623 0.78288 0.03803 0.11809 0.19773 1.17438 0.81409 0.75533 0.52056 0.89399 0.94271 0.78509 0.01402 0.15083 0.19850 1.17438 0.81411 0.75523 0.51096 0.92565 0.90987 0.78714 0.15680 -0.02925 0.22764 1.17438 0.81412 0.75521 0.51285 0.91243 0.92071 0.79047 0.18121 -0.04968 0.22633 1.17439 0.81414 0.75528 0.52408 0.90567 0.92551 0.79038 0.01540 0.12214 0.22045 1.17439 0.81414 0.75536 0.52478 0.90115 0.93130 0.78876 0.08552 0.07066 0.19939 1.17447 0.81400 0.77262 0.54477 0.88977 0.88999 0.79297 0.08084 0.24997 0.19625 1.17435 0.81396 0.75876 0.40446 0.91098 0.89055 0.81692 -0.16993 -0.17174 0.10681 1.17437 0.81403 0.75511 0.53829 0.91551 0.90519 0.80255 0.04568 0.19652 0.21601 1.17438 0.81398 0.75567 0.55717 0.94943 0.88432 0.78409 0.17577 0.09824 0.16615 1.17434 0.81406 0.75188 0.51187 0.94466 0.87680 0.81294 0.17695 0.00595 0.14840 1.17435 0.81405 0.75273 0.50899 0.89663 0.91571 0.81989 -0.06838 0.19084 0.20332 1.17440 0.81396 0.75886 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97460 1.01038 1.08822 0.92855 1.79005 1.79975 1.79772 0.22827 0.22800 0.22774 0.76191 0.88009 0.85894 0.71885 0.92578 0.86669 1.15916 0.83107 0.80828 0.75692 1.01507 1.11707 0.93956 0.16199 0.32919 0.07583 1.15970 0.83035 0.87870 0.76181 0.94198 0.86245 1.12759 -0.06119 0.27033 0.31170 1.17426 0.81411 0.72556 0.72277 0.87497 0.87999 0.90146 0.16896 0.12969 0.14454 1.17427 0.81409 0.72361 0.75289 0.93448 0.92691 0.79301 0.17765 0.19739 0.10402 1.17441 0.81404 0.76636 0.31131 0.85595 0.79804 0.91335 -0.06947 0.12421 -0.19286 1.17440 0.81393 0.75451 0.40542 0.92014 0.86958 0.79035 -0.23746 -0.10289 0.14716 1.17442 0.81395 0.75679 0.38161 0.88893 0.89392 0.79427 -0.14401 -0.19617 0.12644 1.17429 0.81398 0.74266 0.57726 0.86736 0.83742 0.93437 0.13793 0.24340 0.21794 1.17431 0.81411 0.74560 0.55054 0.91264 0.82435 0.89716 0.14261 0.24914 0.09125 1.17438 0.81401 0.75050 0.56158 0.94263 0.88051 0.79053 0.21683 0.04547 0.19640 1.17439 0.81401 0.75224 0.56506 0.91963 0.90232 0.78999 0.18476 0.04068 0.22875 1.17439 0.81405 0.75207 0.55488 0.92169 0.89896 0.79179 0.13617 0.16355 0.22970 1.17440 0.81403 0.75275 0.55623 0.89410 0.92657 0.79039 0.09073 0.19090 0.23683 1.17440 0.81399 0.76639 0.37777 0.86232 0.80757 0.90429 -0.06954 0.15609 -0.07192 1.17441 0.81406 0.75308 0.54637 0.88405 0.78613 0.93391 0.00831 0.19173 0.13489 1.17432 0.81410 0.74587 0.54423 0.90236 0.83658 0.89260 0.17158 0.24252 0.06984 1.17442 0.81414 0.75536 0.52659 0.92255 0.89357 0.78688 0.02432 0.12092 0.21348 1.17442 0.81413 0.75536 0.52758 0.89237 0.92578 0.78487 -0.00325 0.15309 0.20992 1.17442 0.81414 0.75504 0.52424 0.93782 0.87982 0.78550 0.14036 0.02236 0.19649 1.17442 0.81415 0.75533 0.52134 0.91293 0.90274 0.78842 0.16286 -0.02336 0.22152 1.17442 0.81417 0.75526 0.53692 0.91217 0.89749 0.79178 -0.01099 0.14751 0.22259 1.17442 0.81417 0.75515 0.53713 0.90417 0.91267 0.78471 0.09404 0.07324 0.19423 1.17444 0.81401 0.76954 0.54402 0.89140 0.77299 0.90989 0.05612 0.22104 0.23186 1.17437 0.81394 0.75774 0.42710 0.90933 0.79887 0.89651 -0.17222 0.14614 -0.20822 1.17440 0.81404 0.75431 0.55403 0.90980 0.78148 0.91455 0.03697 0.23369 0.18902 1.17440 0.81400 0.75602 0.56513 0.94893 0.76342 0.89151 0.16561 0.18638 0.10016 1.17437 0.81409 0.75255 0.52572 0.94497 0.79362 0.88066 0.16266 0.18010 -0.00990 1.17438 0.81408 0.75352 0.52265 0.89166 0.79874 0.92657 -0.07916 0.21915 0.18466 1.17453 0.81397 0.75471 0.63426 0.82386 0.81512 0.88447 -0.01992 0.20222 0.01752 0.51235 0.25844 0.51275 0.25792 0.51415 0.23370 0.51611 0.25468 0.51425 0.23925 0.51814 0.24665 0.51360 0.23330 0.51457 0.23158 0.51534 0.24665 0.51514 0.24582 0.51649 0.26379 0.51511 0.24501 0.51595 0.25613 0.51601 0.25686 0.51607 0.25575 0.51628 0.25681 0.51575 0.25474 0.51595 0.25575 0.51364 0.26813 0.51406 0.25197 0.50939 0.20918 0.51147 0.23162 0.51124 0.23189 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 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.053398 -0.194135 -0.083410 -0.536335 -0.598318 0.504647 0.464862 0.509848 -0.546606 -0.401711 -0.372822 -0.371839 -0.437244 -0.426913 0.278622 -0.226948 -0.393994 -0.232208 -0.234278 -0.230187 -0.230349 -0.241340 -0.243941 -0.385310 0.456440 -0.362297 -0.365554 -0.218847 -0.206265 -0.100761 0.229202 0.229325 0.252152 0.229212 0.246505 0.235212 0.253105 0.253843 0.238014 0.239042 0.219715 0.239886 0.227922 0.227128 0.228186 0.226909 0.229510 0.228306 0.218228 0.233971 0.281428 0.256913 0.256877 0.00000 -9.99641600e-01 5.88217663e-01 5.53386296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5408 1.4951 1.4066 3.2664 -176.4130 -180.1024 -175.7998 3.6443 14.6640 -7.2164 1.0254 -2.6640 1.6386 3.6443 14.6640 -7.2164 -382.6188 147.5136 88.8429 -137.4337 104.8379 102.2867 -39.9647 21.4038 -13.7590 -8.0527 -22549.3768 -6781.9438 -2306.8752 4384.9006 1365.6419 4101.6428 -568.1491 179.7300 -371.1302 -5038.9757 -4115.7181 -1603.0633 -392.4989 243.1289 1266.2176 0 -1610.5643217 9.138E-9 1.221E-5 0.7623521,-1.9805916,1.2182395,2.7094235,10.9023199,-5.3652231 C01 [X(C27H23Cl1N2)] -0.9996416 0.5882177 0.5533863 @ -0.000033148 0.000014671 0.000022291 -0.000005429 -0.000019642 0.000021083 -0.000001643 -0.000004748 -0.000018685 0.000017501 -0.000000482 0.000010751 0.000014424 0.000009306 -0.000042949 0.000000246 0.000008528 -0.000028922 -0.000025991 -0.000010398 -0.000000364 0.000009004 0.000015187 0.000001416 -0.000024122 0.000006573 0.000017074 0.000002846 -0.000003185 0.000001834 0.000002217 0.000020306 -0.000009957 -0.000016079 -0.000015291 0.000000011 0.000011923 0.000011429 0.000010296 0.000001925 -0.000008915 0.000002790 -0.000014851 0.000009340 0.000018357 -0.000017082 0.000010050 0.000005426 0.000022938 -0.000015059 -0.000021234 0.000004068 -0.000006197 0.000005215 0.000009956 0.000008860 0.000001974 0.000003606 0.000001051 -0.000000802 0.000001214 -0.000001088 -0.000000642 -0.000001908 -0.000000314 0.000001381 -0.000004565 0.000003073 -0.000003085 0.000032975 -0.000007257 -0.000010856 -0.000023654 0.000008835 0.000025080 0.000016504 -0.000006389 -0.000010902 0.000009536 -0.000008659 -0.000008876 -0.000028745 0.000009923 0.000014314 -0.000014510 0.000011114 0.000015084 0.000052938 -0.000026628 -0.000040012 0.000000191 -0.000001174 -0.000008843 -0.000000674 0.000004940 0.000000019 -0.000010649 -0.000005047 0.000002969 -0.000003083 -0.000004547 0.000015962 0.000011814 -0.000002599 -0.000003924 0.000003835 -0.000003353 0.000007955 0.000001388 -0.000003625 0.000002708 0.000002614 0.000001024 0.000001150 -0.000000385 -0.000002072 -0.000001982 -0.000001838 0.000003174 0.000000157 0.000000360 -0.000002839 0.000000773 -0.000006281 0.000002559 0.000006456 0.000000680 -0.000000111 0.000001565 0.000000378 0.000000313 -0.000001737 0.000001241 -0.000000147 0.000000448 0.000001444 0.000003292 -0.000000267 -0.000000396 0.000000103 0.000001465 0.000000312 0.000001349 -0.000000986 -0.000005653 0.000000194 0.000003817 0.000000498 -0.000002744 0.000000522 0.000000182 0.000000221 -0.000002987 0.000003436 -0.000000156 -0.000000565 -0.000001508 -0.000002749 -0.000001766 387.7552999999997 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000258262 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C27H23ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.7552999999997 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22668.inp" -scrdir="/scratch/" chk=000258262-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258262 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000055 0.069224 0.023708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.271548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2581.7384211864 354 824 354 108 108 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 C27H23ClN2 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 0 387.7552999999997 AuxInfo=1/0/N:22,23,18,20,19,21,16,11,13,12,14,17,10,26,27,28,29,9,24,4,5,25,7,8,30,15,6,1,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:53ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;s7;s8;s3s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s24;s25;s25;s26;s27;s1s28s29;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405618 0.0473512 0.0448567 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= 26565 NPrTT= 135119 LenC2= 19839 LenP2D= 59728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.83D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 322 322 324 324 324 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1610.15799131016 -1610.28246799414 -0.124476683983 -1610.49718047515 -0.214712481011 -1610.00652764431 0.490652830845 -1610.50548213533 -0.498954491027 -1610.56322260264 -0.057740467302 -1610.56395802345 -0.000735420816 -1610.56406707217 -0.000109048713 -1610.56408127628 -0.000014204112 -1610.56426354390 -0.000182267626 -1610.56428005102 -0.000016507120 -1610.56427074565 0.000009305371 -1610.56428200080 -0.000011255146 -1610.56428234270 -0.000000341901 -1610.56428234927 -0.000000006575 -1610.56428234982 -0.000000000545 -1610.56428234994 -0.000000000127 -1610.56428234992 0.000000000020 -1610.56428235 18 1.603218058640e+03 -8.927889829701e+03 3.132369067525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 402653184 MDV= 402396059 LenX= 402396059 LenY= 402270302 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= 402652296 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= 620000000 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= 2.66D-14 1.00D-09 XBig12= 1.40D+03 2.14D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 2.54D+02 2.66D+00. 159 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 1.14D+00 1.29D-01. 159 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 9.36D-04 4.13D-03. 112 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.88D-07 3.30D-05. 15 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 2.66D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 7.07D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 766 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.391 13.796 247.341 2.633 -1.374 261.114 957.619 49.809 433.394 -4.012 -1.909 527.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12398S 2018-02-22T08:40:31.000+01:00 -100.70677 -14.01850 -14.00311 -9.97488 -9.94900 -9.94778 -9.93759 -9.93550 -9.93237 -9.92873 -9.92751 -9.92688 -9.92593 -9.91986 -9.91940 -9.91351 -9.91137 -9.91091 -9.91054 -9.90937 -9.90721 -9.90717 -9.90678 -9.90635 -9.90635 -9.90487 -9.90317 -9.89935 -9.89765 -9.89706 -9.18579 -7.01148 -6.99794 -6.99743 -0.86691 -0.85765 -0.81470 -0.78177 -0.77697 -0.77066 -0.75830 -0.70631 -0.70136 -0.69632 -0.69283 -0.67814 -0.67359 -0.66909 -0.65901 -0.63496 -0.59949 -0.58903 -0.57098 -0.55112 -0.54686 -0.54409 -0.54322 -0.52977 -0.52167 -0.50341 -0.48309 -0.46737 -0.46238 -0.45807 -0.43911 -0.43685 -0.43239 -0.42342 -0.41851 -0.41103 -0.40919 -0.40430 -0.40372 -0.39227 -0.38980 -0.38365 -0.38061 -0.37662 -0.37542 -0.37158 -0.36381 -0.36206 -0.35821 -0.34632 -0.34175 -0.33227 -0.32646 -0.32243 -0.32159 -0.31847 -0.31601 -0.30889 -0.30711 -0.30312 -0.30199 -0.29655 -0.28449 -0.27207 -0.25215 -0.24506 -0.23925 -0.23178 -0.22704 -0.22494 -0.22210 -0.21504 -0.19415 -0.16658 -0.09631 -0.05458 -0.04822 -0.04349 -0.04143 -0.03623 -0.03018 -0.02272 -0.01722 0.00753 0.07822 0.08158 0.08681 0.08745 0.09109 0.09414 0.09798 0.10576 0.10735 0.11064 0.11667 0.11855 0.12480 0.12831 0.13159 0.13386 0.13697 0.13848 0.13983 0.14332 0.14683 0.14904 0.15187 0.15278 0.15909 0.16139 0.16619 0.17065 0.17554 0.18487 0.19332 0.19760 0.20414 0.21026 0.21244 0.21802 0.21954 0.22511 0.23159 0.23224 0.24138 0.24910 0.25828 0.25970 0.26426 0.26860 0.27153 0.27465 0.28078 0.28553 0.28777 0.29421 0.29537 0.29943 0.30642 0.31227 0.31292 0.31457 0.31948 0.32107 0.32506 0.32705 0.33371 0.33881 0.34181 0.34507 0.34852 0.35127 0.35414 0.35783 0.36112 0.36290 0.36657 0.36951 0.37302 0.37600 0.37746 0.38034 0.38138 0.38364 0.38663 0.38955 0.39784 0.39881 0.40106 0.40375 0.40672 0.40844 0.40888 0.41117 0.41840 0.42076 0.42387 0.42875 0.43063 0.43458 0.43781 0.44275 0.44646 0.45577 0.46018 0.46501 0.47304 0.48102 0.48533 0.49141 0.49461 0.50251 0.50455 0.50959 0.51731 0.53316 0.53547 0.54861 0.55512 0.56303 0.56661 0.57798 0.59716 0.60311 0.61259 0.61692 0.62168 0.62567 0.62783 0.63338 0.63821 0.63922 0.64348 0.65002 0.65472 0.66064 0.67294 0.67625 0.68449 0.68976 0.69387 0.70689 0.71492 0.72714 0.73158 0.73851 0.75432 0.76374 0.77213 0.79111 0.81532 0.84152 0.86064 0.87198 0.88830 0.90638 0.90754 0.91457 0.91656 0.92917 0.93059 0.94066 0.94863 0.95324 0.96155 0.97826 0.97990 0.98922 1.00166 1.00985 1.01811 1.02500 1.03634 1.03961 1.05483 1.06657 1.06754 1.07897 1.09175 1.10825 1.11556 1.12578 1.13190 1.15893 1.16529 1.17581 1.19194 1.20211 1.21535 1.23035 1.23652 1.25516 1.27797 1.31336 1.33440 1.33694 1.35373 1.36240 1.39676 1.40891 1.44069 1.48000 1.49036 1.51969 1.52738 1.59619 5.87088 5.90261 5.90582 8.80225 22.26521 22.31400 22.33194 22.35074 22.48603 22.53264 22.54183 22.55284 22.55556 22.55907 22.56726 22.57862 22.57982 22.61995 22.63986 22.64963 22.65874 22.66317 22.67762 22.68555 22.68899 22.69511 22.71963 22.76211 22.77382 22.78500 22.78762 31.55678 31.58334 217.70367 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 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.053394 -0.194242 -0.083330 -0.536339 -0.598103 0.504718 0.464907 0.509763 -0.546563 -0.401810 -0.372819 -0.371789 -0.437224 -0.426932 0.278637 -0.226978 -0.394018 -0.232174 -0.234232 -0.230213 -0.230381 -0.241388 -0.243967 -0.385504 0.456502 -0.362263 -0.365634 -0.218867 -0.206228 -0.100751 0.229179 0.229357 0.252073 0.229195 0.246468 0.235263 0.253090 0.253875 0.238007 0.239025 0.219747 0.239889 0.227917 0.227110 0.228186 0.226912 0.229536 0.228322 0.218303 0.233955 0.281423 0.256919 0.256864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.053394 -0.194242 -0.083330 -0.077802 -0.116835 0.504718 0.464907 0.509763 -0.300095 -0.166547 -0.119728 -0.117914 -0.199217 -0.187907 0.278637 -0.007232 -0.154129 -0.004257 -0.007123 -0.002027 -0.003469 -0.011852 -0.015644 -0.167201 0.456502 -0.128308 -0.084211 0.038053 0.050636 -0.100751 0.00000 1.16734879e+00 -3.02646804e-01 4.43558797e-01 5.69391345e+02 1.37963496e+01 2.47341456e+02 2.63343701e+00 -1.37432157e+00 2.61114061e+02 -11.6782 -3.1463 0.0017 0.0019 0.0021 4.6776 9.0253 15.2181 18.1606 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 8.4459 13.4303 17.9942 21.5069 31.9047 36.1643 47.1206 55.0035 62.5456 92.3760 95.7343 132.1575 157.0017 167.0435 181.3354 199.1349 213.5860 229.6581 258.9365 270.2862 283.9395 317.0159 352.0964 358.0238 375.7048 402.8785 405.0153 412.5048 413.3267 438.6888 453.4818 467.4171 486.7544 506.5720 523.3967 537.6617 577.6954 593.1708 616.2226 616.3773 622.3712 622.6306 635.5825 675.4610 684.1419 705.0481 707.9029 718.9443 728.6276 755.6558 756.8610 771.5046 806.5185 814.3043 824.9880 842.0494 843.5002 854.4998 856.6971 861.6260 874.9289 880.3429 915.7164 920.0000 947.2147 950.0658 956.2552 963.2146 977.9484 980.6016 982.3389 982.8678 990.0268 990.4770 991.8392 997.8885 998.0258 998.4053 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