Gaussian 09 GINC-KIMIK2069 CBGUSER 000210938 EM64L-G09RevD.01 20-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 349.6858999999997 0 1 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9492.inp" -scrdir="/scratch/" chk=000210938.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 000210938 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 22 9 10 11 7 8 11 15 16 17 25 26 9 27 28 10 29 30 12 31 13 32 14 33 34 35 36 37 38 15 39 40 41 42 18 19 20 21 22 43 23 44 25 45 26 46 24 24 47 48 49 50 1.726 1.4552 1.4367 1.2233 1.4888 1.4817 1.405 1.4865 1.4436 1.417 1.3619 1.3588 1.544 1.112 1.1161 1.5502 1.1074 1.1167 1.5196 1.1119 1.5235 1.1172 1.5142 1.0992 1.0951 1.0982 1.1 1.0945 1.0958 1.5401 1.1115 1.1094 1.1173 1.1148 1.4074 1.4084 1.4152 1.4122 1.3939 1.0908 1.3961 1.0899 1.3972 1.087 1.4003 1.0862 1.3966 1.3986 1.0912 1.0891 1.0971 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 15 15 16 25 4 4 4 9 9 27 4 4 4 10 10 29 2 2 2 7 7 12 2 2 2 8 8 13 3 3 4 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 15 15 39 5 5 5 14 14 41 5 5 18 5 5 20 16 16 22 16 16 23 17 17 25 17 17 26 1 1 18 19 19 24 22 22 23 6 6 20 6 6 21 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 10 8 11 11 16 17 17 26 9 27 28 27 28 28 10 29 30 29 30 30 7 12 31 12 31 31 8 13 32 13 32 32 4 14 14 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 18 19 19 20 21 21 22 43 43 23 44 44 25 45 45 26 46 46 18 24 24 24 47 47 23 48 48 20 49 49 21 50 50 115.7536 112.6769 118.1417 123.7812 115.2843 120.2673 120.4738 117.4092 110.4023 108.0871 109.6753 110.8721 110.5551 107.1612 111.3105 111.651 107.4881 110.7498 109.0099 106.4231 109.5406 103.5253 107.8513 112.4651 111.0469 112.0291 109.9145 111.437 100.5565 113.0371 110.2608 110.9529 119.5995 122.317 117.8542 110.6075 111.7533 111.6085 108.0589 106.2208 108.3666 110.1009 111.9188 112.7718 107.3672 106.5387 107.8549 109.8524 109.8588 111.0735 110.2073 109.9759 105.806 112.1597 109.639 109.0285 110.4067 109.9941 105.3822 118.2161 121.4723 120.3101 120.0015 121.5867 118.2926 118.1977 120.9054 120.8858 119.7849 120.2188 119.9942 118.7983 121.1946 119.9837 118.7147 121.7388 119.5399 118.6241 118.824 122.5518 120.7592 119.655 119.5853 118.3927 120.7409 120.8659 123.3479 115.7727 120.8793 123.4329 115.8747 120.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 16 16 16 17 17 17 15 15 17 17 15 15 16 16 26 26 25 25 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 7 7 7 31 31 31 2 2 2 8 8 8 32 32 32 3 3 3 4 4 4 11 11 11 39 39 39 40 40 40 5 5 19 19 5 5 18 18 5 5 21 21 5 5 20 20 16 16 43 43 16 16 44 44 17 17 45 45 17 17 46 46 1 1 18 18 19 19 47 47 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 25 25 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 7 12 31 8 13 32 9 27 28 9 27 28 10 29 30 10 29 30 3 14 3 14 14 41 42 14 41 42 18 19 18 19 20 21 20 21 20 49 21 50 2 12 31 2 12 31 2 12 31 2 13 32 2 13 32 2 13 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 25 45 25 45 26 46 26 46 1 24 1 24 24 47 24 47 6 49 6 49 6 50 6 50 23 48 23 48 22 48 22 48 56.8933 177.0532 -64.0812 -55.5143 70.5998 -171.757 54.6148 -66.8091 176.6763 -100.4643 138.1117 21.5971 -53.5212 -177.8547 65.7859 99.9258 -24.4077 -140.7671 -11.4823 173.8907 -163.5929 21.7801 -73.9176 163.0523 48.1551 83.7608 -39.2693 -154.1665 -63.4103 116.1433 138.961 -41.4854 175.4506 -0.5123 -28.0315 156.0056 0.5895 -179.312 -0.8233 179.4366 -53.9017 -168.4403 65.1177 65.8556 -48.683 -175.1249 -175.4435 70.0179 -56.424 51.8787 -73.3236 161.8433 176.7192 51.5169 -73.3162 -66.5175 168.2802 43.4471 59.4733 179.9124 -58.557 177.6201 -61.9408 59.5898 -56.4681 63.9711 -174.4983 44.8213 164.1539 -74.0196 169.1965 -71.4708 50.3557 -66.3469 52.9857 174.8122 5.7273 -115.6633 127.6228 -179.8012 58.8081 -57.9058 -174.4474 -51.8512 64.0318 -53.2659 69.3303 -174.7867 63.0051 -174.3986 -58.5157 179.5016 -1.7002 -0.0573 178.7408 -179.9967 0.534 -0.4524 -179.9217 -176.3072 1.932 -0.2125 178.0267 176.0294 -3.027 -0.0002 -179.0566 -179.823 0.3066 1.3786 -178.4918 0.7309 -179.536 -179.7986 -0.0655 -0.0848 179.8119 -178.3459 1.5508 0.5406 -179.7313 179.6182 -0.6537 -179.9096 -0.1588 -0.0395 179.7114 -0.4859 179.7636 179.7808 0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 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 50 50 50 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= 21736 NPrTT= 109428 LenC2= 18062 LenP2D= 55002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.04D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00252 0.00327 0.00469 0.00511 0.00553 0.00751 0.00901 0.00963 0.01205 0.01481 0.01760 0.01910 0.01938 0.01975 0.01993 0.02044 0.02074 0.02078 0.02113 0.02118 0.02125 0.02131 0.02142 0.02148 0.02155 0.02180 0.02299 0.02572 0.02762 0.03204 0.03532 0.03767 0.04282 0.04353 0.04546 0.04721 0.04797 0.05134 0.05367 0.05464 0.05520 0.05669 0.05708 0.05755 0.05764 0.06374 0.07132 0.07910 0.08900 0.08955 0.09061 0.09085 0.09302 0.09619 0.12647 0.13260 0.13902 0.14900 0.15760 0.15771 0.15942 0.15988 0.15998 0.16000 0.16000 0.16000 0.16008 0.16022 0.16028 0.16035 0.16065 0.16128 0.17861 0.19528 0.20124 0.21800 0.21991 0.22000 0.22221 0.22353 0.22850 0.23494 0.23920 0.24557 0.24890 0.24978 0.25022 0.25355 0.25709 0.26245 0.27748 0.28085 0.28661 0.29859 0.30179 0.30605 0.31880 0.31904 0.31938 0.32067 0.32158 0.32243 0.32375 0.32409 0.32481 0.32715 0.32863 0.33011 0.33677 0.33741 0.33795 0.33955 0.33983 0.34005 0.34228 0.34267 0.34367 0.34671 0.34718 0.34820 0.34930 0.35046 0.35234 0.35476 0.36453 0.38092 0.39019 0.40096 0.41175 0.41677 0.41893 0.42116 0.43919 0.44484 0.45124 0.45893 0.46177 0.46344 0.47657 0.48257 0.51224 0.52202 0.87902 RFO step: Lambda=-4.31794820D-08. 1 2 0.00069208 0.00000032 0.00000026 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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1.89742 1.84719 2.09159 2.11209 2.07906 2.12656 2.12683 2.02889 2.07909 2.10690 2.09683 2.09941 2.08664 2.09712 2.08742 2.11105 2.08433 2.08604 2.12722 2.06992 2.06620 2.07541 2.14148 2.11350 2.08785 2.08170 2.05368 2.11037 2.11913 2.17517 2.01800 2.08997 2.17588 2.01933 2.08797 0.98466 3.11178 -1.09812 -0.98793 1.22519 -3.00003 0.97169 -1.11979 3.09664 -2.17563 2.01607 -0.05068 -0.97718 -3.10325 1.10076 2.17059 0.04452 -2.03466 0.02137 -3.11349 -3.12676 0.02157 -1.46040 2.66946 0.64747 1.56556 -0.58777 -2.60975 -0.89071 2.21841 2.36876 -0.80531 2.90794 -0.18630 -0.35430 2.83465 0.00874 -3.12206 -0.01097 3.13435 -0.93816 -2.99474 1.14705 1.15462 -0.90196 -3.04336 -3.02569 1.20091 -0.94049 0.95219 -1.25325 2.90222 3.08711 0.88168 -1.24604 -1.13071 2.94705 0.81933 1.01997 3.11541 -1.06336 3.11689 -1.07085 1.03357 -1.03917 1.05628 -3.12249 0.81972 2.89491 -1.28555 2.99766 -1.21034 0.89239 -1.16881 0.90638 3.00911 -0.03477 -2.16221 2.06871 3.10013 0.97269 -1.07957 -3.13086 -0.98379 1.03657 -1.00012 1.14695 -3.11587 1.03542 -3.10070 -1.08034 3.10241 -0.06831 -0.00733 3.10513 -3.11674 0.01976 -0.00739 3.12912 -3.10579 0.00585 -0.00903 3.10261 3.10376 -0.03522 0.00702 -3.13196 3.14045 0.01397 0.02782 -3.09866 0.01626 3.14012 -3.12021 0.00364 0.00117 3.13155 -3.11093 0.01945 0.00324 3.14096 -3.14088 -0.00316 -3.13179 0.01252 -0.00538 3.13892 -0.00986 3.12901 -3.13377 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.003471 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.880165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 22 9 10 11 7 8 11 15 16 17 25 26 9 27 28 10 29 30 12 31 13 32 14 33 34 35 36 37 38 15 39 40 41 42 18 19 20 21 22 43 23 44 25 45 26 46 24 24 47 48 49 50 1.8258 1.4873 1.4819 1.2751 1.4808 1.4754 1.3891 1.484 1.437 1.4106 1.3705 1.3665 1.5436 1.1095 1.1025 1.5533 1.1009 1.1089 1.5279 1.1105 1.5401 1.1053 1.5364 1.103 1.1048 1.1045 1.1034 1.106 1.1044 1.5486 1.1072 1.1078 1.1013 1.1004 1.4209 1.4223 1.429 1.4283 1.4056 1.0933 1.4099 1.0943 1.4065 1.0929 1.4099 1.0928 1.4077 1.4151 1.0952 1.0931 1.0963 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 15 15 16 25 4 4 4 9 9 27 4 4 4 10 10 29 2 2 2 7 7 12 2 2 2 8 8 13 3 3 4 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 15 15 39 5 5 5 14 14 41 5 5 18 5 5 20 16 16 22 16 16 23 17 17 25 17 17 26 1 1 18 19 19 24 22 22 23 6 6 20 6 6 21 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 10 8 11 11 16 17 17 26 9 27 28 27 28 28 10 29 30 29 30 30 7 12 31 12 31 31 8 13 32 13 32 32 4 14 14 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 18 19 19 20 21 21 22 43 43 23 44 44 25 45 45 26 46 46 18 24 24 24 47 47 23 48 48 20 49 49 21 50 50 113.4711 113.6117 119.9177 126.4698 117.6773 120.0775 121.8962 115.3286 110.4498 109.138 107.7211 109.0103 111.3053 109.1784 110.2793 110.7231 109.0066 109.8578 108.5351 108.3828 109.9043 105.9445 109.1158 112.5729 108.8921 110.3398 109.5114 112.4461 103.0129 113.2258 108.4848 109.6071 121.4806 120.8298 117.6884 110.1375 110.7044 110.4805 108.5533 108.1131 108.7833 109.7096 110.2999 112.1857 108.0376 108.4658 108.0281 110.3031 110.4033 110.3178 110.091 109.0329 106.6177 112.1507 109.8934 109.5009 110.535 108.7137 105.8394 119.8381 121.0147 119.1215 121.8421 121.8607 116.2457 119.126 120.7155 120.1373 120.285 119.5552 120.1592 119.6013 120.9538 119.4229 119.522 121.8809 118.597 118.3862 118.9145 122.6938 121.096 119.6265 119.2698 117.6692 120.9144 121.4161 124.6287 115.6254 119.743 124.6694 115.6998 119.6304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 16 16 16 17 17 17 15 15 17 17 15 15 16 16 26 26 25 25 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 7 7 7 31 31 31 2 2 2 8 8 8 32 32 32 3 3 3 4 4 4 11 11 11 39 39 39 40 40 40 5 5 19 19 5 5 18 18 5 5 21 21 5 5 20 20 16 16 43 43 16 16 44 44 17 17 45 45 17 17 46 46 1 1 18 18 19 19 47 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 25 25 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 7 12 31 8 13 32 9 27 28 9 27 28 10 29 30 10 29 30 3 14 3 14 14 41 42 14 41 42 18 19 18 19 20 21 20 21 20 49 21 50 2 12 31 2 12 31 2 12 31 2 13 32 2 13 32 2 13 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 25 45 25 45 26 46 26 46 1 24 1 24 24 47 24 47 6 49 6 49 6 50 6 50 23 48 23 48 22 48 22 56.4231 178.2953 -62.914 -56.6201 70.1825 -171.9054 55.6582 -64.169 177.4104 -124.6598 115.513 -2.9076 -55.9804 -177.7817 63.0787 124.3624 2.561 -116.5786 1.2351 -178.3743 -179.1272 1.2634 -83.6579 152.9697 37.1159 89.687 -33.6853 -149.5391 -51.0533 127.0871 135.7304 -46.1292 166.6268 -10.6678 -20.3163 162.3891 0.4988 -178.884 -0.626 179.589 -53.745 -171.5793 65.7288 66.159 -51.6752 -174.3671 -173.356 68.8098 -53.8821 54.5682 -71.792 166.3048 176.8804 50.5203 -71.383 -64.7776 168.8623 46.959 58.4318 178.491 -60.9375 178.5783 -61.3625 59.209 -59.5466 60.5127 -178.9159 46.9697 165.8648 -73.657 171.7563 -69.3486 51.1296 -66.9705 51.9246 172.4028 -2.0326 -123.93 118.483 177.5795 55.682 -61.905 -179.3989 -56.3876 59.3735 -57.317 65.6943 -178.5446 59.3179 -177.6708 -61.9098 177.7506 -3.9225 -0.4251 177.9019 -178.572 1.1395 -0.4185 179.293 -177.951 0.3349 -0.5128 177.7731 177.8357 -2.0179 0.398 -179.4556 179.9353 0.8022 1.5984 -177.5346 0.9313 179.9123 -178.7784 0.2026 0.065 179.4241 -178.2473 1.1118 0.1858 179.9628 -179.9558 -0.1787 -179.4347 0.7196 -0.306 179.8483 -0.5678 179.2772 -179.5523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.6858999999997 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.883790 0.000000 7.349745 4.569320 0.000000 8.054071 2.841514 2.273435 0.000000 5.132083 7.263695 4.198334 5.001099 0.000000 8.823747 10.333752 7.151394 7.695968 4.244853 0.000000 9.029832 2.450439 2.733140 1.488811 6.300314 8.967519 0.000000 8.091745 2.446283 3.631508 1.481705 5.389872 8.026838 2.472442 0.000000 8.854395 1.455218 3.644157 2.490629 7.018423 10.127267 1.544006 2.902281 0.000000 7.940509 1.436654 4.378255 2.503620 6.254474 9.335316 2.910906 1.550207 2.449165 0.000000 7.114602 3.954696 1.223288 1.405044 3.829561 6.820100 2.482733 2.546512 3.393422 3.466856 0.000000 10.177517 2.336919 4.818791 3.840297 8.477528 11.474256 2.546811 4.235889 1.519597 3.688372 4.769916 0.000000 6.571171 2.446386 4.363827 3.157345 5.727819 9.304909 3.716639 2.563692 3.064084 1.523477 3.558836 4.376272 0.000000 6.233065 4.867611 2.402050 2.501023 2.511751 5.709953 3.864415 2.978131 4.636837 3.966467 1.514226 6.101584 3.797732 0.000000 5.540297 6.150710 2.725757 3.807486 1.486513 5.164303 4.975575 4.484405 5.718835 5.333913 2.499784 7.131108 4.886852 1.540149 0.000000 3.990007 7.386909 5.046012 5.557609 1.443606 5.137564 6.887008 5.653267 7.342365 6.245358 4.529189 8.841246 5.470172 3.148146 2.475242 0.000000 6.298313 8.139833 4.969615 5.663380 1.416952 2.829437 6.993354 6.031378 7.914231 7.115446 4.591244 9.346569 6.807672 3.300050 2.518092 2.483244 0.000000 2.688305 7.664055 5.368674 6.129404 2.446660 6.304633 7.305412 6.304125 7.542328 6.623050 5.044392 8.991957 5.579687 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.6858999999997 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.776854 0.000000 7.081357 4.889934 0.000000 8.108953 2.859515 2.324947 0.000000 5.252268 7.554647 4.230202 5.010918 0.000000 9.002490 10.405772 7.390814 7.862459 4.303581 0.000000 9.089703 2.481491 2.800497 1.480800 6.328055 9.093559 0.000000 8.588848 2.479233 3.710331 1.475390 5.397430 7.956937 2.473800 0.000000 9.363491 1.487269 3.959547 2.484482 7.296166 10.346191 1.543588 2.920784 0.000000 8.869545 1.481922 4.651877 2.485610 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6.594434 7.956740 7.262608 5.026811 9.370572 6.487615 3.968309 3.039254 1.420928 3.662688 0.000000 4.623060 8.269229 6.118756 6.309800 2.488765 5.356139 7.732642 6.231011 8.341556 6.965324 5.471281 9.856037 6.365909 4.014313 3.649567 1.422297 3.065078 2.451335 0.000000 6.607878 9.623283 6.482485 7.111696 2.481641 2.459147 8.462551 7.263682 9.520902 8.472098 6.079723 10.930174 8.348377 4.689384 3.822742 2.955088 1.428970 4.076055 3.121045 0.000000 7.683372 8.154724 4.943429 5.490653 2.481279 2.459059 6.706184 5.776850 7.968282 7.206536 4.550631 9.252336 7.463574 3.468028 2.918341 3.785461 1.428300 4.917596 4.342375 2.426344 0.000000 1.825804 8.928623 6.330566 7.101199 3.751323 7.439160 8.278328 7.407018 8.684990 7.850582 6.106550 10.102402 6.858570 5.077616 4.365747 2.436985 4.849458 1.405575 2.797299 5.021200 6.174854 0.000000 4.101135 8.927170 7.117298 7.256134 3.775602 6.593697 8.637644 7.111580 9.054375 7.602956 6.490860 10.567764 6.768777 5.132567 4.819945 2.456296 4.431572 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2.287226 2.098155 6.306959 9.179124 1.102539 3.400360 2.198855 3.903774 2.514555 2.898698 4.454561 4.046102 4.882686 7.050160 7.088863 7.220083 7.928473 8.508652 6.750445 8.206313 8.845292 8.987730 9.391173 7.915911 1.802848 0.000000 8.024028 3.432083 3.960989 2.130354 4.665662 7.200792 3.425734 1.100948 3.914972 2.187865 2.692471 5.341951 2.763365 2.500920 4.034807 5.120441 5.230066 5.914247 5.265517 6.399406 5.130288 6.693122 6.158015 6.834011 7.239262 6.205047 3.763500 4.218577 0.000000 9.608108 2.751121 4.307060 2.114729 6.024534 8.028757 2.748675 1.108896 3.322026 2.176603 3.237644 4.436025 3.513466 3.688912 5.176998 6.709910 6.421874 7.484201 6.964711 7.668072 5.965479 8.361588 7.927223 8.593836 8.332819 6.881384 2.570507 3.739672 1.792136 0.000000 8.545129 2.127658 3.838307 2.772995 7.071816 10.485346 2.173920 3.333507 1.110504 2.758464 3.575329 2.178853 2.784097 4.753791 5.839794 7.371651 8.090570 7.396026 7.990109 9.413821 8.078024 8.017993 8.582002 8.605601 10.468268 9.347313 3.086444 2.488771 4.142822 4.009961 0.000000 9.609118 2.038510 5.659663 3.415592 7.140911 9.697704 3.845995 2.173326 3.365579 1.105336 4.578627 4.439853 2.176272 4.902536 6.431103 7.380565 7.792661 7.975642 7.378191 8.913704 7.694252 8.498566 7.971417 8.522673 9.749948 8.707409 4.043826 4.888938 2.581917 2.406380 3.745252 0.000000 10.997700 2.632823 5.928690 4.645090 9.433317 12.495881 3.507970 4.891247 2.170597 4.043181 5.728759 1.102951 4.536054 7.000076 8.173548 9.820473 10.332030 9.905854 10.371407 11.685337 10.124080 10.514314 10.968171 11.045329 12.635268 11.281123 3.749098 3.891903 5.900359 5.097640 2.514840 4.580117 0.000000 10.643920 3.388705 4.910674 4.222020 8.860548 11.844900 2.827215 4.966178 2.179191 4.633978 5.051687 1.104816 5.164321 6.512190 7.471408 9.414624 9.726838 9.444967 10.179063 11.130595 9.429041 10.217164 10.908783 10.938474 12.048837 10.577638 3.079332 2.734027 5.988436 5.168071 2.530577 5.412354 1.792366 0.000000 11.489530 2.659750 5.496457 4.119547 9.104532 11.671894 2.806587 4.410980 2.176131 4.047279 5.283864 1.104517 5.029011 6.617443 7.815179 9.732270 9.805249 10.006485 10.323017 11.193781 9.363232 10.810692 11.119846 11.362304 11.991731 10.391873 2.524680 3.281008 5.508979 4.277559 3.098561 4.536232 1.787159 1.796224 0.000000 8.255127 2.674679 5.655492 4.045741 7.281408 10.714495 4.344663 3.525051 3.357717 2.176135 4.851029 4.444438 1.103386 5.248203 6.519102 7.156049 8.302667 7.309016 7.261443 9.394675 8.563724 7.543223 7.520935 7.664003 10.492149 9.794543 5.061633 5.048465 3.811635 4.335660 2.938878 2.555314 4.256508 5.197088 5.090720 0.000000 7.371684 3.450442 5.263392 3.687564 5.904224 9.193561 4.564993 2.915874 4.147961 2.185633 4.228895 5.525592 1.105988 4.118753 5.399436 5.719242 6.841551 6.088038 5.647414 7.831705 7.194010 6.350163 5.959937 6.312352 8.906423 8.381724 5.250845 5.293753 2.668870 3.830892 3.849452 2.468548 5.621302 6.244096 6.039218 1.787847 0.000000 6.945459 2.915263 4.005031 2.817509 5.711321 9.368193 3.414239 2.802599 2.956831 2.208203 3.265117 4.362243 1.104407 3.681990 4.832229 5.680454 6.815505 5.777314 6.037614 7.975378 7.114433 6.201285 6.464029 6.550706 9.125075 8.422747 4.345119 3.903550 2.989300 3.855364 2.346492 3.108172 4.559336 4.861924 5.084967 1.791403 1.788566 0.000000 7.207791 5.273466 3.190501 2.782848 2.760345 5.207124 4.188787 2.894310 5.233084 4.269156 2.184582 6.624948 4.573264 1.107207 2.191401 3.687004 3.136430 4.659173 4.174332 4.444433 2.946612 5.765495 5.405590 6.117597 5.271158 4.154430 4.527620 4.517571 2.259308 3.320696 5.350356 4.825468 7.392234 6.971891 6.810087 5.675263 4.421059 4.319533 0.000000 5.848399 4.930181 3.160883 2.824078 2.759520 6.359281 4.232420 2.961687 4.867990 3.810128 2.183937 6.372323 3.504829 1.107799 2.178182 3.021462 3.767441 3.650580 3.513894 4.936018 4.178892 4.524893 4.439762 4.896980 6.070331 5.505235 4.931594 4.524316 2.290771 3.853367 4.635098 4.504260 6.960831 6.717078 6.818920 4.559236 3.256954 3.058767 1.776142 0.000000 6.372041 6.891583 2.656901 4.065971 2.127699 4.946995 5.087632 4.928316 6.316176 6.191281 2.754239 7.548985 6.239750 2.192621 1.101266 3.379472 2.653526 3.880531 4.551686 3.998357 2.623336 5.264142 5.782253 6.103074 4.913629 3.934339 5.564099 4.823000 4.590309 5.423456 6.219711 6.993797 8.418028 7.520868 7.874065 7.267835 6.257544 5.573667 2.573438 3.096949 0.000000 4.819218 6.607499 2.651408 4.075785 2.122085 6.126368 5.115843 4.931571 6.007264 5.849875 2.749650 7.323096 5.476127 2.168567 1.100397 2.633303 3.360543 2.613325 3.929690 4.523040 3.938384 3.884603 4.871008 4.876057 5.743525 5.319508 5.884004 4.837608 4.561512 5.725516 5.613825 6.734399 8.035021 7.290881 7.870986 6.408603 5.460837 4.648204 3.089003 2.505213 1.756468 0.000000 2.899027 8.341651 4.735460 6.076906 2.712730 6.637417 7.132352 6.752397 7.812813 7.463265 4.840831 9.145003 6.743452 4.031028 2.881343 2.191220 3.922201 1.093334 3.449460 4.491361 5.023052 2.171211 3.917662 3.450571 5.840805 6.241856 7.978790 6.846572 6.214542 7.634594 7.229128 8.282601 9.728736 9.094550 9.805742 7.555254 6.514418 5.906777 4.840727 3.930727 3.526156 2.177752 0.000000 5.717266 8.245602 6.371329 6.308403 2.716981 4.755569 7.777105 6.055324 8.447412 6.888948 5.588451 9.962510 6.484763 4.066073 3.913625 2.180771 2.857784 3.442582 1.094272 2.831633 3.951061 3.891492 2.176136 3.448931 3.886421 4.729342 8.300522 8.076546 5.018296 6.651545 8.230199 7.178817 10.507230 10.361188 10.322879 7.425731 5.717023 6.305953 3.929691 3.654124 4.715982 4.451726 4.356561 0.000000 5.898167 10.043463 6.950929 7.624675 2.747728 3.425558 8.997696 7.763811 9.947273 8.844075 6.565382 11.393353 8.534996 5.136043 4.206378 2.671435 2.200664 3.616592 2.665832 1.092902 3.434785 4.334862 3.594454 4.360138 2.164029 3.846516 9.480497 9.030135 6.859066 8.280301 9.730057 9.294765 12.086831 11.590426 11.741685 9.531454 7.949079 8.130469 5.054842 5.191712 4.561181 4.701448 4.165795 2.621163 0.000000 7.924741 7.332663 4.095133 4.619039 2.763529 3.418471 5.743194 5.026482 7.074313 6.510351 3.726070 8.296104 6.900284 2.910172 2.611793 4.163050 2.209742 5.187523 4.855420 3.440639 1.092792 6.501864 6.255437 6.990502 3.846448 2.157966 5.873970 5.770439 4.538173 5.158628 7.256013 7.053515 9.206818 8.449805 8.369178 7.996125 6.772917 6.537547 2.362960 3.814733 2.126946 3.655693 5.168573 4.531042 4.378537 0.000000 4.964571 9.386880 8.005620 7.912635 4.656900 6.986257 9.317766 7.585276 9.665493 7.998312 7.273561 11.185651 7.175001 5.890577 5.737752 3.445928 5.131145 3.920093 2.171141 4.846323 6.376917 3.410448 1.095152 2.171939 5.890060 7.148675 10.002690 9.621658 6.579163 8.348182 9.230813 8.229009 11.536013 11.607900 11.702450 7.873769 6.256889 7.019305 6.031234 5.141620 6.694886 5.877642 5.012800 2.501080 4.142223 6.937076 0.000000 2.927598 9.925219 8.169465 8.508979 5.387696 8.550784 9.743568 8.496196 9.944916 8.715217 7.731669 11.391741 7.582450 6.606159 6.192680 3.951241 6.269882 3.455773 3.455592 6.138340 7.636272 2.181226 2.193192 1.093125 7.380250 8.612656 10.619314 9.842887 7.671741 9.444061 9.263401 9.159040 11.660477 11.648587 12.102315 8.116464 6.846287 7.158055 7.131598 5.827536 7.169991 5.872123 4.346166 4.358657 5.283993 8.078391 2.520450 0.000000 8.343547 11.522497 8.494264 9.048133 4.646266 2.092796 10.385939 9.088794 11.501780 10.345215 8.089655 12.887255 10.322030 6.726639 5.928836 5.021793 3.445391 6.060882 4.880968 2.170285 3.852014 6.818267 5.809009 6.740091 1.096299 3.293224 10.643757 10.463790 8.197788 9.341738 11.476160 10.669134 13.670064 13.113456 13.058253 11.371476 9.739903 10.039679 6.302354 6.999357 5.940268 6.656748 6.486872 4.397625 2.487363 4.941778 6.073426 7.587742 0.000000 9.803276 9.373380 6.477245 6.837121 4.647889 2.090352 7.878497 7.017682 9.252500 8.537058 6.124674 10.385982 9.081496 5.303335 4.969416 5.904243 3.446171 7.055852 6.284488 3.851908 2.172323 8.290588 7.661160 8.590487 3.294841 1.096593 7.775947 7.961831 6.482197 6.879365 9.567878 8.886200 11.328386 10.575511 10.286726 10.180151 8.852454 8.857756 4.547399 6.093220 4.434539 5.987234 7.129555 5.690077 4.942388 2.475097 8.148949 9.647187 4.172146 0.000000 0.2046209 0.1015245 0.0775462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 109428 LenC2= 17747 LenP2D= 53789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.50D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1549.28814248880 -1549.30272788471 -0.014585395907 -1549.58930102838 -0.286573143670 -1549.52174789861 0.067553129767 -1549.73520244690 -0.213454548295 -1549.74673281451 -0.011530367608 -1549.74823695839 -0.001504143878 -1549.74856454809 -0.000327589700 -1549.74859567064 -0.000031122554 -1549.74874080243 -0.000145131787 -1549.74874507316 -0.000004270728 -1549.74874273767 0.000002335491 -1549.74874832139 -0.000005583720 -1549.74874862933 -0.000000307943 -1549.74874863930 -0.000000009972 -1549.74874863978 -0.000000000475 -1549.74874863995 -0.000000000173 -1549.74874863984 0.000000000114 -1549.74874864 18 1.543947843592e+03 -8.499459671370e+03 2.970881889468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. 9.98002253e-01 -9.49073267e-01 1.32933021e+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 17 8 8 7 7 7 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 -0.007271949 -0.041547041 -0.018169157 0.020867873 -0.002993414 0.005464889 -0.002550003 -0.006909759 -0.070733365 -0.002446218 -0.012417535 0.005035209 0.004791627 0.001158433 0.005771696 -0.005214161 0.013767077 0.000200398 -0.001750903 0.007553840 -0.009643321 0.002329659 0.014035011 0.007219989 0.004219484 0.003504736 -0.003665438 -0.005117237 0.003363135 0.015738830 0.014210868 0.011498633 0.056105220 0.003979576 -0.004577267 -0.005387603 -0.002252620 -0.008831444 0.000251654 -0.006021102 -0.000102008 0.009496718 -0.005306771 0.001382635 -0.012800387 0.000691627 0.009961298 -0.012359691 0.006154147 -0.019092621 -0.003185748 0.002045105 0.003647396 -0.001345976 0.001779670 0.007348145 0.001998046 -0.005486618 0.000530570 0.001648176 0.003927797 0.003074955 -0.002539615 0.004894462 0.019304826 0.008981414 -0.001624879 0.001807993 0.010369728 -0.002904339 -0.004489653 0.006996433 -0.001963629 0.002524718 0.001554053 -0.001312657 0.004355366 0.000262086 0.000071667 -0.004724077 0.001746714 -0.002965653 -0.001820336 0.009004374 0.002488276 -0.000867526 -0.003550292 -0.001842502 -0.004813659 -0.001486902 0.000924414 0.003563232 -0.005270419 -0.009936314 0.001936932 -0.003578510 -0.000978716 -0.003639019 0.000386656 0.000017060 0.000693971 -0.006572264 -0.000675128 0.004904422 0.002478230 0.002513295 -0.001895273 0.001650460 -0.005314543 0.001133014 0.004989894 -0.002883005 0.002077781 -0.005541381 0.000431600 -0.001616592 -0.001570765 -0.001459145 0.000680404 -0.002614348 -0.000791647 -0.006877356 0.007304089 -0.000019447 0.006924872 0.003797830 -0.000433992 0.000230073 -0.001701593 0.000823236 0.002832717 0.000200575 -0.002019732 -0.002923373 0.000796688 0.003879203 0.000610712 -0.001342796 -0.000138231 0.000085938 0.002717163 -0.000882778 -0.002858702 0.001139620 0.000453447 -0.000694879 -0.000407500 0.000069828 -0.000801303 0.000160239 0.070733365 0.010020827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1549.76683080891 -1549.76688509414 -0.000054285232 -1549.76688447467 0.000000619467 -1549.76688546537 -0.000000990696 -1549.76688548475 -0.000000019375 -1549.76688549289 -0.000000008144 -1549.76688549424 -0.000000001350 -1549.76688549434 -0.000000000104 -1549.76688549438 -0.000000000035 -1549.76688549 9 1.543075032100e+03 -8.397170082069e+03 2.920254848207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.098875 0.103168 0.112561 0.113678 0.117079 0.120549 0.123922 0.125089 0.130187 0.135468 0.141764 0.144547 0.147589 0.149747 0.154310 0.154479 0.160933 0.165202 0.169307 0.173614 0.176886 0.178580 0.184039 0.187715 0.193844 0.199035 0.202198 0.204399 0.208157 0.216487 0.220037 0.223873 0.231320 0.241910 0.247509 0.253775 0.259809 0.261262 0.265946 0.275305 0.279167 0.281741 0.283263 0.291682 0.296386 0.304032 0.305794 0.310393 0.319413 0.324003 0.324837 0.328481 0.330303 0.331272 0.339305 0.339559 0.347687 0.350117 0.355154 0.355749 0.366406 0.367779 0.370072 0.374619 0.376864 0.382558 0.387635 0.394087 0.396767 0.400329 0.402626 0.418773 0.420278 0.425297 0.432649 0.435757 0.438149 0.448370 0.450752 0.453606 0.466430 0.473954 0.481965 0.489315 0.497903 0.501732 0.511543 0.517608 0.524026 0.533516 0.554543 0.560251 0.566905 0.577105 0.592180 0.599209 0.600666 0.607313 0.611685 0.622319 0.627260 0.640870 0.652212 0.664484 0.669691 0.680235 0.686663 0.693577 0.707324 0.720337 0.758180 0.767629 0.781678 0.806994 0.810983 0.842874 0.852904 0.857002 0.863812 0.879093 0.890134 0.894787 0.903715 0.915550 0.922958 0.931061 0.939784 0.955372 0.959744 0.962857 0.964633 0.981516 0.990137 0.998330 1.006492 1.013597 1.018962 1.029073 1.033808 1.060702 1.063124 1.082083 1.086245 1.100143 1.104422 1.112213 1.121399 1.132473 1.160722 1.162032 1.163907 1.181308 1.193687 1.201011 1.221775 1.233455 1.243019 1.262801 1.284276 1.302333 1.323793 1.348092 1.389593 1.405308 1.446242 1.484385 1.503348 1.525985 1.582606 1.681921 1.729172 5.868311 5.900493 5.902786 8.806048 22.275687 22.343517 22.413881 22.446523 22.511068 22.516588 22.526629 22.532490 22.566553 22.573329 22.579367 22.619558 22.619952 22.631393 22.649107 22.653361 22.666518 22.682397 22.711842 22.751933 31.506118 31.520929 31.570729 41.531935 41.552108 217.708701 137.016880 29.117857 29.117700 22.046090 22.046012 22.046827 15.958243 15.956333 15.956577 15.957385 15.960082 15.959797 15.957071 15.957600 15.956599 15.955800 15.955335 15.953507 15.955621 15.954976 15.954429 15.955119 15.953751 15.953722 15.956344 15.955877 21.398101 20.479063 20.497524 20.497612 2.334553 2.424429 1.810810 2.174394 1.834318 1.919575 2.248791 1.475098 1.626422 1.639951 1.696691 1.762497 1.752359 1.791797 1.487559 1.553884 1.539666 1.627691 1.512697 1.543881 1.594764 1.594544 1.516019 1.346376 1.327488 1.193390 1.261044 1.434379 1.240967 1.214961 1.367189 1.255427 1.407652 1.270558 1.499460 1.356501 1.362854 1.435874 1.505221 1.378831 1.388196 1.260128 1.208515 1.187002 1.206869 1.344562 1.385695 1.307762 1.304424 1.334175 1.502151 1.332202 1.507017 1.317867 1.444872 1.498821 1.410763 1.655093 1.507430 2.382785 2.061235 1.229166 1.287183 1.579242 2.154094 2.320563 2.127808 1.879685 1.703818 1.508023 1.451118 1.480787 1.807014 2.053908 2.654502 2.009484 1.380379 1.639886 1.177228 1.254926 1.394652 1.328585 1.675514 1.568045 1.308012 1.165572 1.251634 1.617179 1.337328 1.242006 1.498410 1.669362 1.334911 1.330125 1.335018 1.378456 1.354530 1.243745 1.616523 1.398444 1.304993 1.369558 1.494980 1.398486 1.277215 1.366789 1.361018 1.393917 1.313135 1.231081 1.328864 1.546941 1.397639 1.528040 1.500780 1.424741 1.441175 1.579155 1.555418 1.471404 1.349340 1.510867 1.487975 1.626739 1.286859 1.390502 1.118175 1.581689 1.842034 1.484890 1.660294 1.645577 1.664439 1.755601 1.912283 1.684191 1.816070 1.626959 1.595205 1.713066 1.757143 1.912999 1.867788 1.757573 1.795048 1.856790 1.792655 1.703483 2.087360 1.894012 2.061115 1.812070 2.206775 1.900407 1.948554 1.947938 2.134243 2.158632 2.128928 2.283279 2.258735 1.944022 2.212316 1.992200 2.084237 1.858398 2.147072 2.377240 2.376991 2.248037 2.543519 2.201190 2.208112 2.232926 2.020606 1.992975 2.070916 2.230408 2.129403 2.920673 2.467389 2.819160 2.203914 2.468841 2.152839 2.462671 2.133471 2.129885 2.236363 2.640113 2.553648 2.348850 2.383445 2.526141 2.702179 2.646321 2.603126 2.645878 2.653597 2.598015 3.003612 2.588358 2.653410 2.639078 2.800680 2.741254 2.890959 2.925568 2.895629 2.876994 2.826370 2.914194 2.882910 2.843438 2.885302 2.953121 2.788261 2.834370 2.867233 2.945730 2.890850 2.918877 3.043157 2.862072 2.880793 2.977214 2.711471 2.644008 2.852708 3.063783 2.678168 2.751622 2.768389 2.802407 2.864311 2.749900 2.842016 2.620530 2.867105 2.829559 2.715510 2.716545 2.965277 3.023511 2.799516 2.917894 2.862573 2.856425 3.255734 3.112017 3.490116 3.451979 3.340154 4.038188 5.167129 5.209092 16.518782 16.522149 16.573064 34.863548 57.406255 57.408813 57.406873 57.411461 57.405924 57.415778 57.406033 57.404963 57.400126 57.395633 57.402467 57.386639 57.385677 57.386836 57.390693 57.393917 57.388259 57.398859 57.384785 57.382785 80.072364 80.070078 80.070034 105.845751 105.844860 561.928180 1.543075032100D+03 PT9690.500S 2017-11-20T10:48:50.000+01:00 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 Cl O O N N N C C C C C C 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97466 1.01027 1.08850 0.92974 1.80211 1.78766 1.79771 0.22783 0.22852 0.22770 0.91016 0.73088 0.85919 0.97052 0.67774 0.86730 1.13243 0.85932 0.94707 0.92234 1.07609 1.33836 0.98325 0.33534 0.47362 0.20367 1.13251 0.85921 0.96960 0.87193 1.31053 1.04040 1.02778 0.45710 0.39000 0.23072 1.15920 0.83106 0.81867 0.70508 0.95687 1.16725 0.95393 0.05966 0.42257 0.06797 1.15908 0.83113 0.80354 0.76696 1.02402 0.94660 1.12896 0.20507 0.07285 0.32161 1.15981 0.83031 0.89334 0.74777 0.94211 1.12068 0.84858 -0.00858 0.23531 0.24978 1.17429 0.81417 0.73300 0.63166 0.80562 0.91894 0.92515 0.07591 0.14287 0.16452 1.17429 0.81419 0.73215 0.65014 0.95118 0.91990 0.77572 0.14112 0.16251 0.06635 1.17446 0.81407 0.74603 0.52106 0.91640 0.91582 0.70679 0.04685 0.12644 0.00591 1.17448 0.81406 0.74684 0.53226 0.76678 0.88424 0.88130 0.07137 0.04968 0.12153 1.17456 0.81415 0.78822 0.24533 0.87645 0.74152 0.85802 0.03983 0.16917 0.02929 1.17421 0.81430 0.72525 0.70208 0.86962 0.93448 0.91796 0.13850 0.23773 0.20579 1.17423 0.81436 0.72515 0.68594 0.91256 0.88200 0.92407 0.22022 0.15306 0.21908 1.17423 0.81409 0.72141 0.67035 0.85659 0.92824 0.90180 0.09380 0.21334 0.16833 1.17431 0.81414 0.72970 0.69362 0.77383 0.98014 0.88158 0.04312 0.26106 0.11079 1.17439 0.81404 0.76256 0.34473 0.81158 0.85033 0.90483 0.15975 -0.09790 -0.16971 1.17443 0.81414 0.76983 0.29545 0.91695 0.84387 0.80280 -0.09902 -0.09644 0.16549 1.17433 0.81402 0.74855 0.54290 0.80631 0.89024 0.93730 0.20081 0.03159 0.21775 1.17436 0.81406 0.75170 0.53530 0.80152 0.92886 0.89261 0.23008 0.17509 0.09338 1.17431 0.81407 0.74831 0.52858 0.88631 0.93820 0.81504 0.07819 0.09133 0.24503 1.17430 0.81408 0.74650 0.53214 0.91614 0.90409 0.82225 0.18104 -0.04166 0.26380 1.17452 0.81393 0.75044 0.65624 0.83669 0.79581 0.89683 0.20561 -0.01638 -0.03535 1.17442 0.81414 0.75652 0.52524 0.77645 0.89349 0.93350 0.21344 -0.04586 0.15157 1.17437 0.81411 0.75186 0.54002 0.80380 0.92554 0.88992 0.22163 0.13521 0.00571 1.17444 0.81414 0.76769 0.50030 0.92535 0.88565 0.76635 0.15062 0.14042 0.21797 1.17444 0.81411 0.76604 0.51523 0.86698 0.94850 0.76245 0.12168 0.17678 0.21387 0.51077 0.27354 0.50428 0.23053 0.51594 0.25707 0.51221 0.24825 0.51689 0.27207 0.51745 0.26292 0.50830 0.25348 0.50802 0.28067 0.50824 0.26935 0.50760 0.24678 0.50860 0.27366 0.51012 0.26449 0.51007 0.23287 0.50839 0.24055 0.51201 0.22821 0.51388 0.22688 0.51016 0.21732 0.51343 0.21094 0.51316 0.23048 0.51614 0.25102 0.51439 0.24928 0.51087 0.22776 0.51688 0.24590 0.51708 0.24724 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 Cl O O N N N 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 -0.058327 -0.271507 -0.289783 -0.142268 -0.259814 -0.019113 -0.386116 -0.387558 0.026177 -0.042555 0.263463 -0.719938 -0.710660 -0.542179 -0.462307 0.445403 0.412502 -0.363801 -0.396951 -0.319379 -0.312683 -0.078357 -0.192901 -0.262171 -0.342945 -0.360087 0.215685 0.265187 0.226991 0.239536 0.211043 0.219629 0.238225 0.211311 0.222409 0.245622 0.217734 0.225396 0.257058 0.251065 0.259774 0.259234 0.272519 0.275636 0.256360 0.232841 0.236334 0.261372 0.237218 0.235679 0.00000 1.10676463e+00 -7.62426988e-01 1.42541237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8131 -1.9379 3.6230 4.9795 -166.7476 -184.2392 -160.5647 13.2847 -7.8824 -3.9838 3.7695 -13.7220 9.9525 13.2847 -7.8824 -3.9838 -9.6131 10.0240 37.0716 114.3700 -4.0526 -8.5841 -22.6814 17.4102 1.7002 17.6991 -12075.2180 -5975.2949 -1416.5555 419.9302 -262.2417 752.0137 80.3977 232.8794 156.3865 -3140.3686 -2133.5522 -1092.7263 75.4980 2.8637 166.3302 0 -1549.7668855 7.042E-9 1.451E-5 2.8025514,-10.2019998,7.3994484,9.8768212,-5.860357,-2.961842 C01 [X(C20H24Cl1N3O2)] 1.1067646 -0.762427 1.4254124 @ -0.000001183 -0.000006886 -0.000007374 0.000014306 -0.000007056 -0.000048172 0.000008683 0.000015814 0.000054903 -0.000014448 -0.000006631 -0.000024466 0.000008640 -0.000028105 0.000037039 0.000016005 -0.000010935 0.000000272 0.000011188 -0.000022220 0.000018958 0.000012068 -0.000028905 0.000039948 0.000018508 0.000022807 0.000008069 -0.000047983 -0.000014242 0.000021141 -0.000003016 0.000003102 -0.000047365 -0.000036395 -0.000002369 0.000001520 0.000019065 0.000041305 0.000016665 0.000004796 -0.000016861 -0.000030725 -0.000001265 0.000022405 0.000004649 0.000001585 0.000011767 -0.000015973 -0.000012144 0.000026653 0.000009932 -0.000001416 -0.000010494 -0.000013774 0.000003417 -0.000003717 -0.000017039 -0.000001680 -0.000005356 -0.000001761 0.000012174 -0.000016141 -0.000004145 0.000004811 0.000026225 0.000008925 -0.000002569 -0.000009088 0.000014224 -0.000002645 -0.000013129 -0.000004396 -0.000003663 0.000005389 0.000003118 -0.000021083 0.000017386 0.000009203 -0.000000006 0.000006417 -0.000008001 -0.000003534 0.000007224 -0.000007424 0.000008453 0.000014437 -0.000001971 -0.000008577 0.000003961 0.000002050 -0.000000957 -0.000000954 -0.000005124 0.000011349 -0.000000865 -0.000013326 0.000009950 -0.000003022 -0.000000249 0.000006994 0.000000896 0.000000657 0.000009115 0.000003200 0.000002809 -0.000008145 -0.000008543 -0.000001922 -0.000004419 -0.000014676 -0.000002132 0.000000282 0.000001702 -0.000007339 -0.000011629 0.000001318 0.000005011 -0.000002327 0.000000746 0.000012506 0.000006538 -0.000003313 -0.000007256 -0.000006187 -0.000000372 -0.000000793 0.000005616 -0.000002186 0.000000112 0.000004595 -0.000005137 0.000005133 0.000000319 0.000004261 -0.000003304 -0.000002322 -0.000001425 -0.000001098 0.000000285 0.000002658 -0.000001946 -0.000001119 -0.000001111 -0.000004936 0.000002584 0.000004508 0.000001092 -0.000002614 -0.000000442 0.000004072 349.6858999999997 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210938 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.6858999999997 0 1 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10361.inp" -scrdir="/scratch/" chk=000210938-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 000210938 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000070 0.077294 0.024461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.999296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.0732910438 316 732 316 99 99 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.6858999999997 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.776854 0.000000 7.081357 4.889934 0.000000 8.108953 2.859515 2.324947 0.000000 5.252268 7.554647 4.230203 5.010918 0.000000 9.002490 10.405773 7.390814 7.862459 4.303581 0.000000 9.089703 2.481491 2.800496 1.480799 6.328055 9.093560 0.000000 8.588848 2.479233 3.710331 1.475390 5.397430 7.956938 2.473801 0.000000 9.363492 1.487269 3.959547 2.484482 7.296167 10.346192 1.543589 2.920784 0.000000 8.869546 1.481921 4.651877 2.485610 6.503776 9.365404 2.923641 1.553333 2.482684 0.000000 7.104149 4.163695 1.275121 1.389075 3.860344 6.994438 2.484777 2.557862 3.589130 3.642870 0.000000 10.662500 2.407302 5.050693 3.846789 8.712522 11.630252 2.554987 4.288147 1.527945 3.772884 4.908865 0.000000 7.732476 2.512134 4.793980 3.135935 6.251526 9.620713 3.726577 2.582937 3.107800 1.540097 3.875719 4.451978 0.000000 6.362609 5.086862 2.448334 2.504644 2.516636 5.822296 3.881117 2.985141 4.839438 4.155025 1.536364 6.264879 4.174861 0.000000 5.582801 6.500041 2.750906 3.819189 1.483964 5.203468 5.012902 4.515502 6.050589 5.645324 2.531775 7.403266 5.494136 1.548648 0.000000 4.111058 7.931296 5.048301 5.687112 1.436963 5.214334 7.027495 5.935814 7.758652 6.780576 4.628844 9.227239 6.220089 3.279557 2.499594 0.000000 6.409864 8.340028 5.087435 5.740932 1.410578 2.893454 7.060853 6.005763 8.164208 7.271001 4.683091 9.547273 7.232198 3.350789 2.507992 2.489296 0.000000 2.783756 8.294419 5.190609 6.152342 2.472998 6.384769 7.346096 6.594434 7.956740 7.262608 5.026811 9.370572 6.487615 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2.198855 3.903774 2.514556 2.898698 4.454561 4.046102 4.882686 7.050161 7.088864 7.220083 7.928473 8.508652 6.750446 8.206313 8.845292 8.987730 9.391174 7.915912 1.802848 0.000000 8.024029 3.432083 3.960988 2.130353 4.665662 7.200793 3.425733 1.100948 3.914972 2.187865 2.692471 5.341951 2.763366 2.500920 4.034807 5.120441 5.230066 5.914247 5.265517 6.399406 5.130288 6.693122 6.158016 6.834012 7.239262 6.205047 3.763499 4.218577 0.000000 9.608107 2.751121 4.307060 2.114729 6.024533 8.028758 2.748676 1.108896 3.322026 2.176603 3.237644 4.436024 3.513466 3.688912 5.176998 6.709910 6.421874 7.484201 6.964711 7.668073 5.965479 8.361588 7.927224 8.593837 8.332819 6.881384 2.570507 3.739672 1.792135 0.000000 8.545129 2.127658 3.838307 2.772994 7.071816 10.485346 2.173919 3.333507 1.110504 2.758463 3.575329 2.178853 2.784096 4.753790 5.839793 7.371651 8.090570 7.396025 7.990108 9.413821 8.078023 8.017993 8.582002 8.605601 10.468268 9.347313 3.086444 2.488771 4.142821 4.009961 0.000000 9.609118 2.038510 5.659663 3.415591 7.140911 9.697705 3.845996 2.173325 3.365578 1.105336 4.578627 4.439853 2.176272 4.902536 6.431103 7.380565 7.792661 7.975643 7.378191 8.913704 7.694252 8.498566 7.971417 8.522674 9.749948 8.707409 4.043826 4.888938 2.581917 2.406380 3.745252 0.000000 10.997700 2.632823 5.928689 4.645089 9.433317 12.495881 3.507970 4.891246 2.170596 4.043181 5.728759 1.102951 4.536054 7.000075 8.173548 9.820473 10.332030 9.905854 10.371406 11.685337 10.124080 10.514313 10.968171 11.045329 12.635268 11.281123 3.749098 3.891903 5.900359 5.097640 2.514839 4.580117 0.000000 10.643920 3.388705 4.910674 4.222019 8.860548 11.844900 2.827215 4.966178 2.179191 4.633978 5.051688 1.104815 5.164321 6.512190 7.471408 9.414624 9.726839 9.444967 10.179063 11.130595 9.429041 10.217164 10.908783 10.938474 12.048837 10.577639 3.079331 2.734027 5.988435 5.168071 2.530577 5.412354 1.792366 0.000000 11.489530 2.659750 5.496457 4.119546 9.104532 11.671895 2.806587 4.410980 2.176130 4.047279 5.283865 1.104517 5.029010 6.617443 7.815179 9.732270 9.805249 10.006485 10.323017 11.193781 9.363232 10.810692 11.119847 11.362304 11.991732 10.391873 2.524681 3.281008 5.508978 4.277559 3.098561 4.536232 1.787159 1.796223 0.000000 8.255127 2.674680 5.655492 4.045741 7.281408 10.714496 4.344663 3.525051 3.357717 2.176134 4.851030 4.444439 1.103386 5.248203 6.519103 7.156050 8.302668 7.309016 7.261443 9.394675 8.563724 7.543223 7.520935 7.664003 10.492149 9.794544 5.061633 5.048465 3.811636 4.335660 2.938878 2.555314 4.256508 5.197088 5.090720 0.000000 7.371684 3.450442 5.263391 3.687564 5.904224 9.193562 4.564993 2.915873 4.147961 2.185632 4.228894 5.525592 1.105988 4.118752 5.399436 5.719242 6.841551 6.088038 5.647414 7.831705 7.194010 6.350163 5.959938 6.312353 8.906423 8.381724 5.250844 5.293753 2.668870 3.830892 3.849452 2.468548 5.621302 6.244096 6.039217 1.787847 0.000000 6.945459 2.915263 4.005031 2.817509 5.711321 9.368194 3.414239 2.802599 2.956832 2.208203 3.265117 4.362243 1.104408 3.681990 4.832229 5.680455 6.815506 5.777314 6.037614 7.975378 7.114434 6.201285 6.464029 6.550707 9.125075 8.422748 4.345119 3.903551 2.989300 3.855364 2.346492 3.108173 4.559336 4.861924 5.084968 1.791403 1.788566 0.000000 7.207791 5.273467 3.190501 2.782849 2.760344 5.207124 4.188787 2.894311 5.233085 4.269157 2.184582 6.624948 4.573265 1.107207 2.191401 3.687004 3.136430 4.659173 4.174332 4.444433 2.946612 5.765495 5.405591 6.117597 5.271158 4.154429 4.527620 4.517572 2.259308 3.320696 5.350356 4.825468 7.392234 6.971891 6.810088 5.675263 4.421059 4.319534 0.000000 5.848399 4.930181 3.160883 2.824078 2.759520 6.359281 4.232420 2.961687 4.867990 3.810129 2.183937 6.372323 3.504830 1.107799 2.178182 3.021462 3.767440 3.650580 3.513894 4.936018 4.178892 4.524893 4.439763 4.896981 6.070330 5.505234 4.931593 4.524317 2.290772 3.853367 4.635098 4.504260 6.960831 6.717079 6.818920 4.559237 3.256954 3.058767 1.776142 0.000000 6.372041 6.891583 2.656901 4.065971 2.127699 4.946995 5.087632 4.928316 6.316176 6.191282 2.754238 7.548985 6.239750 2.192621 1.101265 3.379472 2.653527 3.880531 4.551687 3.998357 2.623336 5.264143 5.782254 6.103074 4.913629 3.934339 5.564098 4.823000 4.590309 5.423456 6.219711 6.993797 8.418027 7.520868 7.874065 7.267835 6.257544 5.573667 2.573438 3.096949 0.000000 4.819217 6.607500 2.651409 4.075786 2.122085 6.126368 5.115843 4.931571 6.007265 5.849876 2.749651 7.323096 5.476127 2.168568 1.100397 2.633303 3.360543 2.613324 3.929690 4.523040 3.938384 3.884603 4.871008 4.876057 5.743525 5.319508 5.884004 4.837609 4.561512 5.725516 5.613825 6.734400 8.035021 7.290882 7.870986 6.408603 5.460837 4.648204 3.089004 2.505213 1.756468 0.000000 2.899027 8.341651 4.735459 6.076906 2.712730 6.637417 7.132351 6.752397 7.812813 7.463264 4.840830 9.145003 6.743452 4.031027 2.881344 2.191220 3.922200 1.093334 3.449460 4.491360 5.023052 2.171211 3.917662 3.450571 5.840806 6.241856 7.978789 6.846572 6.214542 7.634594 7.229128 8.282601 9.728735 9.094550 9.805742 7.555254 6.514417 5.906776 4.840727 3.930727 3.526156 2.177751 0.000000 5.717265 8.245601 6.371328 6.308403 2.716981 4.755569 7.777105 6.055324 8.447413 6.888948 5.588450 9.962510 6.484763 4.066073 3.913626 2.180771 2.857783 3.442583 1.094272 2.831633 3.951061 3.891492 2.176137 3.448932 3.886421 4.729341 8.300521 8.076546 5.018297 6.651545 8.230199 7.178817 10.507230 10.361188 10.322879 7.425732 5.717023 6.305953 3.929691 3.654123 4.715982 4.451726 4.356561 0.000000 5.898166 10.043463 6.950929 7.624676 2.747728 3.425558 8.997696 7.763811 9.947273 8.844076 6.565381 11.393353 8.534996 5.136043 4.206379 2.671434 2.200664 3.616592 2.665832 1.092901 3.434785 4.334862 3.594454 4.360138 2.164029 3.846515 9.480496 9.030136 6.859066 8.280301 9.730056 9.294765 12.086831 11.590426 11.741685 9.531454 7.949078 8.130469 5.054842 5.191712 4.561181 4.701448 4.165795 2.621163 0.000000 7.924741 7.332664 4.095134 4.619040 2.763528 3.418471 5.743194 5.026482 7.074313 6.510352 3.726070 8.296104 6.900284 2.910172 2.611793 4.163049 2.209742 5.187523 4.855419 3.440639 1.092792 6.501864 6.255437 6.990502 3.846447 2.157966 5.873970 5.770440 4.538173 5.158628 7.256013 7.053515 9.206818 8.449805 8.369179 7.996125 6.772917 6.537547 2.362960 3.814732 2.126946 3.655693 5.168573 4.531041 4.378537 0.000000 4.964570 9.386880 8.005619 7.912635 4.656900 6.986257 9.317765 7.585276 9.665493 7.998312 7.273561 11.185651 7.175001 5.890576 5.737752 3.445927 5.131144 3.920093 2.171140 4.846323 6.376917 3.410447 1.095151 2.171938 5.890060 7.148674 10.002689 9.621658 6.579163 8.348182 9.230812 8.229009 11.536013 11.607900 11.702450 7.873769 6.256889 7.019305 6.031234 5.141619 6.694886 5.877641 5.012799 2.501080 4.142223 6.937076 0.000000 2.927597 9.925219 8.169465 8.508979 5.387696 8.550785 9.743568 8.496196 9.944917 8.715218 7.731669 11.391742 7.582450 6.606160 6.192681 3.951241 6.269882 3.455773 3.455592 6.138340 7.636273 2.181225 2.193192 1.093125 7.380251 8.612656 10.619314 9.842887 7.671741 9.444061 9.263401 9.159041 11.660477 11.648588 12.102315 8.116464 6.846287 7.158055 7.131598 5.827536 7.169991 5.872123 4.346166 4.358658 5.283993 8.078391 2.520450 0.000000 8.343547 11.522497 8.494264 9.048134 4.646266 2.092796 10.385938 9.088795 11.501780 10.345216 8.089654 12.887255 10.322031 6.726639 5.928837 5.021793 3.445391 6.060882 4.880969 2.170285 3.852013 6.818267 5.809010 6.740091 1.096299 3.293223 10.643757 10.463791 8.197788 9.341738 11.476159 10.669135 13.670064 13.113457 13.058253 11.371476 9.739903 10.039680 6.302353 6.999357 5.940268 6.656748 6.486872 4.397625 2.487364 4.941777 6.073426 7.587743 0.000000 9.803276 9.373380 6.477246 6.837122 4.647889 2.090352 7.878497 7.017683 9.252501 8.537059 6.124674 10.385983 9.081497 5.303335 4.969416 5.904242 3.446171 7.055853 6.284489 3.851908 2.172323 8.290589 7.661161 8.590487 3.294840 1.096593 7.775948 7.961832 6.482197 6.879366 9.567878 8.886200 11.328387 10.575512 10.286726 10.180152 8.852454 8.857757 4.547400 6.093220 4.434539 5.987234 7.129555 5.690077 4.942388 2.475097 8.148949 9.647188 4.172145 0.000000 C20H24ClN3O2 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 0 349.6858999999997 AuxInfo=1/0/N:12,13,23,24,19,20,21,14,25,26,15,18,7,8,9,10,22,17,16,11,1,6,4,5,3,2/E:(1,2)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:50ClOO1NNN2CCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s2s7;s2s8;s3s4;s9;s10;s11;s5s14;s5;s5;s16;s16;s17;s17;s1s18;s19;s22s23;s6s20;s6s21;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2046209 0.1015245 0.0775462 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= 21736 NPrTT= 109428 LenC2= 17747 LenP2D= 53789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.50D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1549.31695500921 -1549.26484536186 0.052109647358 -1549.57389594607 -0.309050584211 -1549.59325157172 -0.019355625655 -1549.75829949033 -0.165047918608 -1549.76395094425 -0.005651453921 -1549.76591493542 -0.001963991172 -1549.76651469167 -0.000599756247 -1549.76655894696 -0.000044255289 -1549.76678149762 -0.000222550659 -1549.76678743971 -0.000005942098 -1549.76678454011 0.000002899606 -1549.76678880863 -0.000004268517 -1549.76678891523 -0.000000106604 -1549.76678892248 -0.000000007253 -1549.76678892270 -0.000000000221 -1549.76678892284 -0.000000000132 -1549.76678892284 -0.000000000008 -1549.76678892 18 1.543075758597e+03 -8.397171524407e+03 2.920255685843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652364 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= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 6.31D+02 1.54D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.19D+02 2.20D+00. 150 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 7.93D-01 1.31D-01. 150 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 4.92D-04 1.92D-03. 102 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 8.09D-08 2.79D-05. 9 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 9.51D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.94D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.745 1.651 309.526 21.781 -3.972 206.630 392.501 15.149 562.512 46.234 -26.539 415.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9871.700S 2017-11-20T11:30:13.000+01:00 -100.71078 -18.76870 -18.73986 -14.04836 -14.04543 -13.98706 -10.01030 -9.98116 -9.97322 -9.96952 -9.96757 -9.96002 -9.95398 -9.94894 -9.93765 -9.93333 -9.93312 -9.93258 -9.93200 -9.93094 -9.92747 -9.92689 -9.91326 -9.91105 -9.90121 -9.89372 -9.18979 -7.01557 -7.00184 -7.00145 -0.95640 -0.93995 -0.89777 -0.86396 -0.85442 -0.81907 -0.77110 -0.74312 -0.73742 -0.72206 -0.69390 -0.69125 -0.68565 -0.67756 -0.65218 -0.64539 -0.60518 -0.59353 -0.57314 -0.56711 -0.56448 -0.53614 -0.52914 -0.50004 -0.49728 -0.48400 -0.46818 -0.45532 -0.44875 -0.44336 -0.44077 -0.43461 -0.42970 -0.42218 -0.41887 -0.41185 -0.40189 -0.40009 -0.39696 -0.38485 -0.38376 -0.38149 -0.37820 -0.36373 -0.36183 -0.35564 -0.35366 -0.35021 -0.34457 -0.34282 -0.33987 -0.33690 -0.33523 -0.31989 -0.31937 -0.31635 -0.31298 -0.30520 -0.28893 -0.27680 -0.26923 -0.25547 -0.23913 -0.23478 -0.23107 -0.21359 -0.20383 -0.19703 -0.18865 -0.06931 -0.06315 -0.04580 -0.03696 -0.03404 -0.02463 0.04264 0.05713 0.06283 0.06886 0.07384 0.07759 0.08229 0.08768 0.08979 0.09289 0.09888 0.10319 0.11257 0.11368 0.11708 0.12056 0.12393 0.12508 0.13020 0.13547 0.14177 0.14455 0.14757 0.14975 0.15431 0.15447 0.16093 0.16520 0.16931 0.17362 0.17689 0.17859 0.18404 0.18772 0.19385 0.19903 0.20220 0.20440 0.20816 0.21649 0.22004 0.22388 0.23134 0.24191 0.24752 0.25379 0.25982 0.26128 0.26594 0.27533 0.27922 0.28177 0.28327 0.29170 0.29643 0.30403 0.30581 0.31041 0.31942 0.32401 0.32483 0.32851 0.33030 0.33126 0.33934 0.33956 0.34769 0.35013 0.35519 0.35576 0.36643 0.36780 0.37007 0.37460 0.37689 0.38257 0.38767 0.39409 0.39682 0.40033 0.40265 0.41878 0.42030 0.42531 0.43266 0.43576 0.43814 0.44840 0.45076 0.45359 0.46644 0.47398 0.48197 0.48931 0.49791 0.50178 0.51156 0.51762 0.52403 0.53352 0.55455 0.56027 0.56692 0.57717 0.59217 0.59922 0.60068 0.60734 0.61168 0.62232 0.62726 0.64088 0.65220 0.66448 0.66970 0.68025 0.68666 0.69358 0.70735 0.72035 0.75815 0.76765 0.78166 0.80700 0.81098 0.84288 0.85293 0.85700 0.86382 0.87909 0.89015 0.89479 0.90372 0.91556 0.92296 0.93106 0.93979 0.95538 0.95974 0.96285 0.96464 0.98152 0.99016 0.99835 1.00651 1.01361 1.01896 1.02907 1.03385 1.06073 1.06313 1.08210 1.08625 1.10014 1.10444 1.11221 1.12140 1.13247 1.16073 1.16203 1.16391 1.18131 1.19369 1.20102 1.22178 1.23345 1.24302 1.26280 1.28429 1.30233 1.32381 1.34812 1.38960 1.40531 1.44625 1.48439 1.50334 1.52596 1.58264 1.68193 1.72914 5.86830 5.90044 5.90279 8.80605 22.27570 22.34352 22.41389 22.44653 22.51108 22.51660 22.52663 22.53250 22.56656 22.57333 22.57937 22.61957 22.61996 22.63140 22.64911 22.65337 22.66652 22.68240 22.71185 22.75194 31.50614 31.52093 31.57075 41.53195 41.55212 217.70871 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 Cl O O N N N 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 -0.058288 -0.271581 -0.289829 -0.142361 -0.259984 -0.019182 -0.386007 -0.387523 0.026352 -0.042364 0.263495 -0.719998 -0.710893 -0.542192 -0.462438 0.445644 0.412695 -0.363985 -0.396894 -0.319365 -0.312825 -0.078404 -0.192887 -0.262126 -0.342907 -0.359973 0.215605 0.265146 0.227009 0.239522 0.210988 0.219578 0.238247 0.211330 0.222410 0.245672 0.217775 0.225432 0.257084 0.251063 0.259811 0.259279 0.272574 0.275535 0.256306 0.232886 0.236313 0.261353 0.237219 0.235681 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C -0.058288 -0.271581 -0.289829 -0.142361 -0.259984 -0.019182 0.094744 0.079008 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