Gaussian 09 GINC-KIMIK2068 CBGUSER 000210859 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 324.24759999999975 0 1 AuxInfo=1/0/N:17,13,26,21,24,25,19,20,22,23,15,16,7,10,8,9,6,18,11,5,14,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s3s7;s3;s9;s4;s1s4;s12;s2s10;s11;s11;s13;s14;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2263.inp" -scrdir="/scratch/" chk=000210859.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 000210859 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 14 6 8 9 5 11 12 6 7 27 28 29 8 30 31 32 33 10 34 35 14 36 37 15 16 13 17 38 39 18 19 40 20 41 42 43 44 22 23 21 45 21 46 47 24 48 25 49 26 50 26 51 52 1.2187 1.2146 1.4976 1.5015 1.4968 1.4928 1.4487 1.416 1.5545 1.5473 1.1257 1.1127 1.1047 1.5418 1.1025 1.103 1.1115 1.1046 1.5381 1.1143 1.1115 1.5093 1.1134 1.1081 1.4046 1.4055 1.5148 1.523 1.111 1.1112 1.4991 1.3972 1.0889 1.3967 1.0887 1.0992 1.0987 1.0948 1.4016 1.4042 1.3982 1.0896 1.3992 1.0905 1.0892 1.3976 1.09 1.3969 1.0936 1.3992 1.0888 1.3985 1.0889 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 8 5 5 11 4 4 4 6 6 7 3 3 3 5 5 28 5 5 5 8 8 30 3 3 3 7 7 32 3 3 3 10 10 34 9 9 9 14 14 36 4 4 15 1 1 4 12 12 12 17 17 38 2 2 10 11 11 19 11 11 20 13 13 13 42 42 43 14 14 22 15 15 21 16 16 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 8 9 9 11 12 12 6 7 27 7 27 27 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 14 36 37 36 37 37 15 16 16 4 13 13 17 38 39 38 39 39 10 18 18 19 40 40 20 41 41 42 43 44 43 44 44 22 23 23 21 45 45 21 46 46 20 47 47 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 105.3746 112.567 112.7114 119.0362 119.3089 121.6174 112.6779 112.9785 106.3764 105.3777 109.6236 109.8169 108.8743 106.4433 112.5658 109.4181 113.0253 106.2455 106.0001 110.5659 111.9531 111.4463 111.2473 105.7311 108.5897 106.4695 112.0535 110.6669 111.9607 106.9637 108.083 109.9059 113.8262 109.0433 110.2641 105.6367 111.7166 108.965 110.4853 109.9871 110.4646 104.9985 119.9449 119.4582 120.5956 118.8067 124.9435 116.2483 110.9608 109.9985 109.8027 110.2169 110.211 105.5127 122.3505 120.6657 116.9777 119.3385 120.2209 120.4389 119.3064 120.3373 120.3545 111.3344 111.3923 111.4157 106.2027 108.1355 108.1397 122.4691 117.8824 119.6442 120.3594 119.7129 119.9274 120.3699 119.7993 119.8277 120.0126 120.1184 119.8667 120.0233 120.5697 119.4053 120.2438 119.2014 120.5535 120.1358 119.8987 119.9654 119.9004 119.9771 120.1219 120.0482 119.95 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 12 12 12 5 5 12 12 5 5 11 11 4 4 4 7 7 7 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 9 9 36 36 37 37 4 4 16 16 4 4 15 15 1 1 1 4 4 4 12 12 12 38 38 38 39 39 39 2 2 10 10 11 11 40 40 11 11 41 41 14 14 23 23 14 14 22 22 15 15 45 45 16 16 46 46 18 18 48 48 18 18 49 49 22 22 50 50 23 23 51 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 28 29 5 28 29 7 32 33 7 32 33 10 34 35 10 34 35 6 7 27 6 7 27 15 16 15 16 1 13 1 13 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 2 18 2 18 2 18 19 40 19 40 20 41 20 41 17 38 39 17 38 39 42 43 44 42 43 44 42 43 44 22 23 22 23 21 45 21 45 21 46 21 46 24 48 24 48 25 49 25 49 20 47 20 47 19 47 19 47 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 22.8046 -95.0503 148.9407 -100.418 141.7271 25.7181 -24.2866 94.9047 -148.4779 98.844 -141.9647 -25.3473 -154.1089 -35.2088 83.0386 86.8664 -154.2335 -35.9861 -54.0418 65.2564 -174.1852 128.1519 -112.5498 8.0085 -86.214 94.2027 91.5397 -88.0437 -1.4815 178.9339 -179.2291 1.1863 110.9365 -133.1057 -14.9337 -12.6866 103.2711 -138.5569 -130.8083 -14.8505 103.3215 -125.7022 113.3777 -4.2321 -2.27 -123.19 119.2001 115.7216 -5.1985 -122.8083 16.4638 -100.0589 140.7102 136.8131 20.2904 -98.9405 -105.4588 138.0185 18.7876 170.597 48.8677 -65.9988 51.1505 -70.5788 174.5547 -64.4055 173.8652 58.9987 -6.2253 172.8833 114.9127 -65.9787 -129.6412 49.4674 179.0817 -0.4557 -1.3397 179.1228 -178.8607 0.6477 1.5587 -178.9329 1.5539 123.7777 -120.5293 -178.8902 -56.6663 59.0266 -58.2954 60.0467 -179.1017 179.6079 -62.05 58.8016 63.5495 -178.1084 -57.2567 -158.1849 21.0568 22.6906 -158.0677 0.2919 -179.5354 179.8283 0.001 -0.7323 178.62 179.7594 -0.8883 179.7237 0.195 0.495 -179.0338 179.9571 -0.4539 -0.7791 178.8099 0.5236 -178.9101 -179.6495 0.9169 -0.3003 179.1348 -179.6524 -0.2173 0.0673 -179.8431 179.6015 -0.3089 0.4983 -179.7869 -179.0851 0.6297 -0.3512 179.834 179.5592 -0.2556 0.0681 179.8828 -179.6463 0.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 312 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 52 52 52 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= 110370 LenC2= 17929 LenP2D= 55167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.27D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00054 0.00159 0.00287 0.00374 0.00501 0.00523 0.00640 0.00692 0.00774 0.01217 0.01523 0.01673 0.01759 0.01908 0.02044 0.02063 0.02077 0.02091 0.02101 0.02102 0.02104 0.02107 0.02111 0.02114 0.02118 0.02121 0.02125 0.02132 0.02181 0.02295 0.02446 0.03404 0.03507 0.03773 0.04074 0.04249 0.04410 0.04641 0.04986 0.05212 0.05305 0.05325 0.05463 0.05503 0.05628 0.05655 0.05851 0.05995 0.06454 0.06814 0.07131 0.08295 0.08624 0.09107 0.09335 0.09387 0.09475 0.10389 0.12761 0.12835 0.13052 0.15245 0.15656 0.15778 0.15888 0.15981 0.15994 0.15998 0.15999 0.16002 0.16002 0.16006 0.16048 0.16076 0.16111 0.17249 0.19519 0.20334 0.21325 0.21966 0.21982 0.22000 0.22016 0.22170 0.22382 0.23243 0.23498 0.23763 0.24779 0.24998 0.25201 0.25678 0.25970 0.26222 0.26611 0.27476 0.28619 0.29432 0.30113 0.30493 0.31054 0.31329 0.31623 0.31886 0.32111 0.32197 0.32295 0.32331 0.32363 0.32441 0.32490 0.32816 0.33133 0.33206 0.33356 0.33414 0.33498 0.33773 0.33886 0.33975 0.34315 0.34422 0.34770 0.34786 0.34855 0.34873 0.34918 0.34938 0.34949 0.34968 0.35070 0.35528 0.38688 0.39486 0.41509 0.41680 0.42005 0.42141 0.44103 0.45302 0.45395 0.45585 0.45850 0.45908 0.46197 0.46334 0.53729 0.75870 0.97016 RFO step: Lambda=-1.10902718D-08. 1 2 3 0.00286771 0.00000453 0.00000000 0.00000307 0.00000018 0.00000018 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 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 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2.08532 2.09013 2.08338 2.94391 2.08569 2.08679 2.09326 2.08484 2.90761 2.08637 2.10600 2.88997 2.09505 2.09551 2.67921 2.67687 2.90193 2.90902 2.09454 2.09102 2.84420 2.66863 2.07128 2.67127 2.06896 2.08575 2.08353 2.08830 2.68602 2.68690 2.67466 2.07062 2.67168 2.06936 2.07016 2.66703 2.06921 2.66155 2.06969 2.67316 2.07017 2.67673 2.07019 2.07084 1.80570 2.00417 1.99196 2.10589 2.05063 2.12654 2.01137 2.00484 1.81420 1.81521 1.88429 1.93320 1.88789 1.90428 1.94112 1.89011 1.95964 1.87964 1.79930 1.95681 1.93721 1.97198 1.91528 1.88320 1.84294 1.89781 1.94135 1.92306 1.97570 1.88207 1.93744 1.88641 1.98328 1.88849 1.91110 1.85284 1.96892 1.89577 1.93387 1.91386 1.90387 1.84330 2.08990 2.10776 2.08547 2.11111 2.13076 2.04132 1.95590 1.89531 1.91303 1.92056 1.93568 1.83938 2.10913 2.10108 2.07295 2.09899 2.07707 2.10710 2.09798 2.08808 2.09709 1.93865 1.93244 1.92541 1.86906 1.89493 1.90190 2.13712 2.06731 2.07875 2.09625 2.09087 2.09604 2.09728 2.08664 2.09926 2.09033 2.09663 2.09621 2.10057 2.10014 2.08246 2.10367 2.05935 2.12016 2.09598 2.09344 2.09376 2.09428 2.09502 2.09388 2.09311 2.09432 2.09575 0.47576 -1.57679 2.63544 -1.70633 2.52431 0.45336 -0.69478 1.36861 -2.84456 1.49517 -2.72462 -0.65462 -2.77925 -0.71077 1.34080 1.42300 -2.79170 -0.74013 -1.48912 0.62083 2.73581 1.66936 -2.50387 -0.38889 -1.71100 1.41935 1.41295 -1.73988 -0.00489 3.13637 -3.12938 0.01188 2.12965 -2.09191 -0.01884 -0.08061 1.98101 -2.22909 -2.13498 -0.07336 1.99972 -2.54359 1.61339 -0.49410 -0.32925 -2.45545 1.72025 1.69100 -0.43521 -2.54270 0.64180 -1.40462 2.76960 2.75773 0.71131 -1.39765 -1.42309 2.81368 0.70471 3.03935 0.91376 -1.10354 0.97213 -1.15347 3.11242 -1.04010 3.11749 1.10020 -0.02518 3.12406 2.09016 -1.04378 -2.18217 0.96707 3.13691 0.00238 0.00641 -3.12812 -3.12612 0.02528 0.00426 -3.12752 -0.18687 1.93838 -2.34380 2.95506 -1.20287 0.79813 -1.09776 0.97654 3.08332 3.07470 -1.13419 0.97260 1.04641 3.12070 -1.05570 -3.11075 0.02712 0.02322 -3.12209 -0.01064 3.13851 3.12377 -0.01027 -0.01074 3.12500 3.12099 -0.02646 3.13862 0.00188 0.00077 -3.13598 -3.13985 0.00048 -0.00185 3.13849 0.00414 -3.13285 3.13816 0.00116 0.00652 -3.13966 -3.12918 0.00782 0.00078 -3.13935 3.13758 -0.00256 0.00136 -3.14137 -3.13892 0.00153 -0.00128 3.14158 3.13886 -0.00147 0.00021 3.14053 -3.14024 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.012348 0.002868 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.565830e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 14 6 8 9 5 11 12 6 7 27 28 29 8 30 31 32 33 10 34 35 14 36 37 15 16 13 17 38 39 18 19 40 20 41 42 43 44 22 23 21 45 21 46 47 24 48 25 49 26 50 26 51 52 1.2707 1.2688 1.4921 1.4951 1.4879 1.4955 1.4488 1.4061 1.586 1.5545 1.1035 1.1061 1.1025 1.5579 1.1037 1.1042 1.1077 1.1033 1.5386 1.1041 1.1144 1.5293 1.1086 1.1089 1.4178 1.4165 1.5356 1.5393 1.1084 1.1066 1.505 1.4121 1.0961 1.4136 1.0948 1.1037 1.1026 1.1051 1.4214 1.4218 1.4153 1.0957 1.4137 1.095 1.0955 1.4113 1.095 1.4084 1.0952 1.4145 1.0955 1.4164 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 8 5 5 11 4 4 4 6 6 7 3 3 3 5 5 28 5 5 5 8 8 30 3 3 3 7 7 32 3 3 3 10 10 34 9 9 9 14 14 36 4 4 15 1 1 4 12 12 12 17 17 38 2 2 10 11 11 19 11 11 20 13 13 13 42 42 43 14 14 22 15 15 21 16 16 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 8 9 9 11 12 12 6 7 27 7 27 27 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 14 36 37 36 37 37 15 16 16 4 13 13 17 38 39 38 39 39 10 18 18 19 40 40 20 41 41 42 43 44 43 44 44 22 23 23 21 45 45 21 46 46 20 47 47 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 103.4725 114.8644 114.1459 120.6551 117.5056 121.8312 115.2586 114.8565 103.9288 104.0074 107.956 110.7808 108.1751 109.0945 111.2336 108.287 112.2828 107.689 103.1244 112.1012 110.9921 112.9707 109.7551 107.8847 105.615 108.7418 111.2203 110.1762 113.1924 107.8325 111.0185 108.0968 113.6276 108.1982 109.4827 106.1601 112.7981 108.6226 110.8 109.657 109.0968 105.6121 119.7346 120.7757 119.4861 120.9685 122.0756 116.9559 112.0686 108.6166 109.5838 110.0471 110.9054 105.3795 120.838 120.3809 118.7797 120.2618 119.0133 120.7234 120.2091 119.6391 120.1496 111.0798 110.7259 110.3157 107.0837 108.5732 108.9676 122.4458 118.4505 119.1033 120.1085 119.8003 120.0897 120.1612 119.5522 120.2857 119.7689 120.1261 120.1045 120.3543 120.3267 119.3185 120.5313 117.9922 121.4765 120.0905 119.9463 119.9631 119.9934 120.0367 119.9699 119.9271 119.9955 120.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 12 12 12 5 5 12 12 5 5 11 11 4 4 4 7 7 7 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 9 9 36 36 37 37 4 4 16 16 4 4 15 15 1 1 1 4 4 4 12 12 12 38 38 38 39 39 39 2 2 10 10 11 11 40 40 11 11 41 41 14 14 23 23 14 14 22 22 15 15 45 45 16 16 46 46 18 18 48 48 18 18 49 49 22 22 50 50 23 23 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 28 29 5 28 29 7 32 33 7 32 33 10 34 35 10 34 35 6 7 27 6 7 27 15 16 15 16 1 13 1 13 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 2 18 2 18 2 18 19 40 19 40 20 41 20 41 17 38 39 17 38 39 42 43 44 42 43 44 42 43 44 22 23 22 23 21 45 21 45 21 46 21 46 24 48 24 48 25 49 25 49 20 47 20 47 19 47 19 47 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 27.29 -90.2994 151.0501 -97.7841 144.6265 25.9761 -39.7362 78.4935 -162.9096 85.8003 -155.97 -37.3731 -159.1837 -40.6588 76.8934 81.5316 -159.9434 -42.3913 -85.2494 35.6501 156.8319 95.7685 -143.332 -22.1502 -98.0582 81.2548 80.8791 -99.8078 -0.2333 179.7663 -179.2027 0.797 121.9018 -119.9917 -1.2243 -4.7343 113.3722 -127.8604 -122.4597 -4.3532 114.4142 -145.6015 92.5828 -28.1368 -18.7138 -140.5295 98.7509 97.0404 -24.7753 -145.4949 36.6303 -80.636 158.542 157.8577 40.5914 -80.2306 -81.7021 161.0316 40.2096 174.1803 52.398 -63.1837 55.7166 -66.0657 178.3526 -59.5654 178.6522 63.0706 -1.4573 178.982 119.739 -59.8217 -125.0412 55.3981 179.7028 0.1397 0.3808 -179.1823 -179.0711 1.4769 0.2437 -179.2083 -10.5628 111.2325 -134.1297 169.4376 -68.7672 45.8706 -62.8713 55.9759 176.6838 176.1561 -64.9967 55.7113 59.9506 178.7978 -60.4943 -178.2412 1.5377 1.3216 -178.8996 -0.6215 179.827 178.934 -0.6174 -0.6292 179.0271 178.8199 -1.5238 179.8251 0.0963 0.0476 -179.6811 -179.8941 0.0297 -0.1077 179.8161 0.2355 -179.4916 179.7857 0.0586 0.3886 -179.8843 -179.2651 0.462 0.0418 -179.8723 179.7733 -0.1408 0.0779 -179.985 -179.8432 0.0939 -0.0725 180.0014 179.8416 -0.0845 0.0127 179.9388 -179.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.00032 0.00055 0.00204 -0.00192 -0.00083 0.00016 0.01026 -0.00562 0.00077 0.00017 0.00007 -0.00018 0.00011 0.00000 -0.00001 0.00004 0.00002 0.00053 0.00006 0.00006 -0.00087 0.00220 -0.00074 -0.00002 0.00168 -0.00001 0.00170 -0.00002 0.00001 0.00009 -0.00052 -0.00001 0.00002 0.00026 0.00002 0.00030 0.00003 0.00001 0.00080 -0.00019 -0.00055 -0.00040 -0.00285 0.00001 0.00106 -0.00287 0.00268 -0.00070 0.00105 -0.00274 -0.00316 -0.00105 0.00692 -0.00376 0.00694 0.00008 0.00166 0.00295 -0.00212 0.00819 -0.00131 0.02712 -0.05550 -0.00857 -0.03482 0.03699 -0.05040 0.00325 -0.01086 0.01233 0.01464 0.00832 0.04369 -0.03051 -0.05942 0.03830 0.00096 0.02973 0.02728 -0.02325 -0.02491 -0.03311 -0.03554 -0.00878 -0.01090 0.03437 0.05073 -0.16137 -0.01245 -0.03295 -0.01659 0.00634 0.00404 -0.00560 -0.01401 0.01997 0.00338 0.00406 0.00172 0.00110 0.00182 0.00149 -0.00002 0.00099 -0.00058 -0.00300 0.00656 0.00056 -0.00193 -0.00087 0.00033 -0.00347 -0.01391 0.04528 0.16354 -0.47631 -0.03941 0.35545 0.25765 -0.22420 -0.08290 -0.16361 0.09910 0.02072 -0.66743 0.02497 -0.25531 0.06820 0.00348 -0.09338 0.09038 0.03472 0.09817 0.15017 0.21027 -0.13091 0.17585 0.03606 -0.10536 0.19792 0.03760 -0.04151 -0.08381 0.13534 0.20591 -0.64095 0.28945 0.02831 0.29362 -0.25190 -0.74543 0.29024 -0.30854 -0.03021 -0.00873 0.10788 -0.09915 0.03175 0.13875 0.25909 0.09571 0.01755 -0.03442 0.70217 0.04342 0.22364 -0.15562 0.01165 -0.02030 -0.17464 0.12695 -0.30723 0.03790 -0.68094 -0.08684 -0.14955 -0.25898 -0.79870 -0.75693 -0.80846 0.08840 -0.13285 2.48427 -0.62973 0.56442 0.55614 -0.15403 -0.22370 -0.60231 -0.26588 0.29347 -0.35268 0.29309 -0.09063 -0.19331 -0.06922 -0.05578 0.00888 -0.02677 0.10169 -0.01801 -0.21386 0.11609 0.11395 -0.19009 0.03615 -0.05087 0.37220 0.24926 0.32561 -0.34941 0.38604 -0.03708 0.41119 0.24434 -0.53792 -1.16340 0.42059 -1.65030 -0.05128 -1.67430 1.57033 -0.38981 -1.35699 1.08638 -0.18593 0.50786 1.19942 -0.21385 0.23328 -0.13675 -0.10234 0.09689 -0.19138 -0.70445 0.12679 -0.34888 0.00416 -0.11718 0.20620 0.11338 -0.13739 -0.00115 -0.01400 -0.04797 0.27361 -0.53060 0.03286 -0.14093 0.16541 0.19684 0.10498 0.32211 0.34132 0.79759 0.25162 -0.01089 -0.31466 -0.38566 0.14743 0.07243 0.03195 0.17687 0.14583 -0.01935 0.26236 0.55867 -0.37488 -0.45577 0.72397 -1.65613 -0.20493 -0.31664 1.80739 -0.60893 -0.36252 -0.48121 1.85986 -0.73178 -0.15839 -0.00675 0.90915 0.92219 -0.92074 2.21689 -0.25159 -0.30789 0.45030 -0.02328 -0.17001 1.42223 -1.57899 0.27790 -0.12771 -0.16670 0.06669 -0.20536 -0.03138 -0.06792 0.01598 0.00155 0.07196 0.07148 0.01158 -0.00487 -0.00205 -0.07471 0.00394 -0.04663 -0.00479 0.00930 0.02543 0.00802 -0.01458 -0.05033 0.04387 0.01021 -0.00712 -0.01948 0.01008 -0.00338 -0.00136 -0.00827 0.00032 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.5085 1.8277 -1.8320 4.3596 -154.0337 -153.9246 -149.2384 14.7429 2.6819 -0.4037 -1.6348 -1.5257 3.1605 14.7429 2.6819 -0.4037 -322.8645 33.0325 12.9654 -74.4773 88.6393 -23.9731 17.5476 1.2763 -11.0239 16.9489 -13252.3650 -2557.2338 -673.0365 1145.7212 44.6665 759.0502 -16.5699 -101.5285 -19.1165 -2862.1938 -2530.4613 -547.0567 -39.4356 -10.6406 281.9796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,13,26,21,24,25,19,20,22,23,15,16,7,10,8,9,6,18,11,5,14,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s3s7;s3;s9;s4;s1s4;s12;s2s10;s11;s11;s13;s14;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4160688 0.0847943 0.0765615 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= 293 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 110370 LenC2= 17571 LenP2D= 53656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.89591929537 -1112.05329206022 -0.157372764854 -1112.16046148048 -0.107169420260 -1111.34905045773 0.811411022748 -1112.30745198704 -0.958401529305 -1112.37551349987 -0.068061512834 -1112.38287072594 -0.007357226064 -1112.38373531022 -0.000864584283 -1112.38382298682 -0.000087676594 -1112.38383443008 -0.000011443269 -1112.38381226810 0.000022161985 -1112.38382291170 -0.000010643603 -1112.38382066720 0.000002244502 -1112.38382350638 -0.000002839181 -1112.38382354570 -0.000000039320 -1112.38382354847 -0.000000002765 -1112.38382354868 -0.000000000216 -1112.38382354878 -0.000000000092 -1112.38382354879 -0.000000000010 -1112.38382355 19 1.107710945556e+03 -7.137949908657e+03 2.643786717459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38035835e+00 7.19059732e-01 -7.20771537e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039626422 -0.061059024 0.004853216 0.040102001 0.060686544 0.023045233 0.007852554 0.020207501 -0.001011964 0.002143536 0.005845471 -0.000933563 0.013753763 -0.005189444 0.005896866 -0.006829064 -0.015884263 0.005657172 0.002442805 -0.002713387 -0.009151193 -0.010546575 -0.014171316 0.004157312 -0.006585521 -0.004520813 0.006311234 0.006889474 -0.005763558 0.000625543 0.009335352 -0.016330903 0.002572202 -0.045705499 0.044228298 -0.004044899 0.001954033 0.010810318 -0.000152659 -0.040035663 -0.051382999 -0.021968909 0.000984274 -0.002191475 -0.003179216 0.001025731 -0.000859256 0.001797975 0.007146081 -0.003637364 0.000925304 0.008398539 0.002510004 0.002157404 -0.002098338 0.005201188 -0.010644511 -0.002693335 0.007127612 0.010141102 -0.005207326 0.009465607 0.000118389 0.000969771 -0.010012339 -0.000508971 0.002314695 0.010783171 0.000217130 -0.005540681 -0.008537736 0.000450416 -0.000980636 0.009957111 -0.001278550 -0.011572336 0.000015370 -0.002109046 -0.004492096 0.014726305 -0.002164650 0.004116350 0.001427172 -0.001597511 -0.002418636 -0.000659575 -0.003172273 0.000070619 -0.001441156 -0.000182589 -0.000080752 0.000308174 0.003120746 0.002063201 0.001339493 -0.003120846 -0.001812794 0.001448857 0.002745861 -0.002305203 -0.005196869 -0.005626084 -0.000703451 -0.000556098 -0.000772822 0.002832231 0.001966216 -0.000957867 -0.001365067 0.001006280 0.000026464 -0.000982942 -0.001524513 0.002338275 -0.000398431 -0.001615677 -0.002405994 0.002847205 -0.001208234 -0.002395797 0.002007414 -0.002528431 0.003072546 -0.000047032 -0.001431439 0.002740489 0.000435976 -0.001629212 -0.003008538 0.002430959 0.006289512 0.000072239 -0.000776663 0.001837286 -0.003822560 -0.001052301 0.001689870 0.002464313 -0.001905866 0.003474653 -0.000298827 0.001479136 -0.003000562 0.000343853 0.001886108 -0.000112957 0.000343523 -0.002892768 -0.003590281 0.000228575 -0.001896454 0.004063818 -0.001087209 -0.004182804 0.000333053 -0.000826332 0.061059024 0.012381264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.40360659646 -1112.40362326632 -0.000016669861 -1112.40362326174 0.000000004581 -1112.40362330115 -0.000000039409 -1112.40362331654 -0.000000015388 -1112.40362331901 -0.000000002472 -1112.40362331913 -0.000000000122 -1112.40362331914 -0.000000000005 -1112.40362332 8 1.106699294666e+03 -7.015789923635e+03 2.583191178162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 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 -18.756231 -18.722432 -14.026790 -13.986274 -9.992140 -9.987922 -9.953348 -9.931700 -9.926494 -9.924599 -9.924470 -9.921873 -9.920201 -9.919317 -9.918567 -9.917726 -9.917192 -9.917153 -9.917146 -9.916583 -9.916183 -9.912976 -9.905507 -9.898757 -9.894799 -9.874215 -0.950281 -0.936361 -0.858805 -0.839572 -0.791011 -0.778707 -0.722435 -0.704708 -0.692610 -0.689266 -0.686592 -0.682609 -0.669202 -0.647295 -0.604880 -0.580131 -0.567750 -0.563674 -0.558865 -0.553965 -0.521653 -0.515586 -0.501690 -0.494305 -0.466673 -0.460643 -0.447561 -0.439769 -0.430940 -0.425340 -0.422530 -0.415252 -0.407845 -0.405068 -0.400222 -0.398484 -0.392504 -0.387133 -0.384357 -0.380226 -0.365211 -0.352749 -0.347967 -0.347323 -0.340716 -0.334500 -0.330811 -0.329473 -0.326768 -0.323832 -0.317246 -0.313743 -0.310582 -0.308567 -0.305582 -0.302850 -0.300775 -0.297459 -0.287358 -0.282640 -0.242331 -0.239113 -0.238592 -0.237697 -0.208511 -0.205484 -0.191273 -0.158968 -0.098831 -0.053378 -0.051355 -0.050208 -0.014729 -0.011872 0.056225 0.074757 0.076943 0.083618 0.091766 0.096830 0.098887 0.100783 0.102943 0.106844 0.112904 0.116795 0.118033 0.121058 0.125794 0.129094 0.130174 0.132202 0.139455 0.141935 0.151438 0.152691 0.154880 0.161090 0.167171 0.170132 0.176234 0.178919 0.185996 0.186532 0.189423 0.194923 0.197126 0.200650 0.202625 0.204357 0.205905 0.213752 0.217345 0.220201 0.223453 0.228398 0.242510 0.244554 0.247495 0.260094 0.262368 0.266397 0.267918 0.271791 0.275880 0.279157 0.281606 0.285079 0.289671 0.295048 0.295893 0.303394 0.315092 0.316813 0.320327 0.328364 0.334433 0.336051 0.337855 0.343763 0.346912 0.351652 0.358128 0.359049 0.362324 0.366481 0.368602 0.371035 0.378153 0.381728 0.389217 0.393574 0.395310 0.401843 0.407988 0.409748 0.415891 0.416748 0.421541 0.423599 0.431623 0.432014 0.444704 0.445902 0.453177 0.457177 0.459446 0.467149 0.474909 0.476534 0.484249 0.493883 0.499655 0.510186 0.516198 0.520177 0.527617 0.535891 0.556966 0.560783 0.585332 0.595361 0.598612 0.606790 0.610678 0.612655 0.620597 0.625217 0.636095 0.644511 0.653179 0.664193 0.673045 0.676256 0.693933 0.710779 0.726818 0.730449 0.747195 0.762919 0.785363 0.793712 0.803603 0.833947 0.842343 0.861550 0.875872 0.884985 0.890730 0.893766 0.907284 0.908902 0.915288 0.919799 0.933919 0.946000 0.950549 0.960357 0.966627 0.977067 0.992211 1.003336 1.019003 1.036326 1.041613 1.044811 1.054868 1.059555 1.076306 1.093658 1.097478 1.102869 1.113091 1.123291 1.127608 1.146393 1.160121 1.166925 1.173069 1.185414 1.191827 1.207524 1.212642 1.233990 1.270794 1.272687 1.293389 1.301321 1.331805 1.360757 1.382207 1.385475 1.458529 1.472166 1.494851 1.522404 1.602272 1.641712 1.674539 1.710532 22.300645 22.313422 22.450514 22.491644 22.506047 22.536888 22.540737 22.553526 22.570858 22.594081 22.595107 22.608680 22.628905 22.647869 22.666933 22.668142 22.676605 22.681875 22.689812 22.707335 22.764845 22.769717 31.554867 31.571578 41.543087 41.573520 29.117141 29.117615 22.045396 22.049099 15.956020 15.958077 15.955979 15.958915 15.953479 15.956074 15.954469 15.955509 15.955688 15.957705 15.955806 15.954508 15.954477 15.957521 15.955996 15.954347 15.955682 15.957261 15.954527 15.956256 15.956550 15.957411 2.613444 2.408160 1.914277 1.789937 1.510328 1.567533 1.493860 1.579214 1.488898 1.611656 1.605602 1.679684 1.559540 1.518105 1.536088 1.558799 1.513059 1.503942 1.450716 1.493975 1.502634 1.417328 1.330638 1.321832 1.284720 1.169770 1.242589 1.084120 1.338559 1.217563 1.295706 1.419743 1.315207 1.251629 1.264987 1.055120 1.367413 1.203439 1.208629 1.268554 1.697722 1.134424 1.397758 1.823371 1.278598 1.175184 1.319862 1.269011 1.360510 1.380793 1.343932 1.463026 1.394019 1.474411 1.380521 1.318166 1.434626 1.326337 1.324310 1.383413 1.179810 1.288718 1.264671 1.169811 2.110204 2.224177 2.290591 1.823168 1.735982 1.470215 1.384789 1.377620 2.105781 1.709384 1.287490 1.462434 1.189530 1.184904 1.316194 1.700053 1.382329 1.288976 1.295043 1.339122 1.309810 1.215420 1.292864 1.177390 1.185254 1.194539 1.174568 1.193690 1.271657 1.268865 1.975085 1.238426 1.306926 1.366437 1.380338 1.249318 1.541649 1.181127 1.377161 1.540993 1.427046 1.208286 1.179346 1.210673 1.141873 1.456081 1.507734 1.303561 1.414729 1.314182 1.153682 1.390780 1.454917 1.372281 1.539247 1.508338 1.320489 1.408626 1.398010 1.405445 1.635276 1.271295 1.536795 1.488340 1.673407 1.405671 1.503098 1.533058 1.399795 1.472995 1.800922 1.943054 1.791296 1.855875 1.594974 1.953682 1.656524 1.650529 1.627280 1.806001 1.672834 1.731624 1.924772 1.676521 2.005929 1.570267 1.890102 1.838982 2.000565 1.972225 2.230691 1.827120 2.170623 2.180775 2.219590 2.379150 2.000674 2.057920 2.154363 2.114300 2.014441 2.294137 1.991246 1.853297 1.643001 1.894052 1.673829 1.745214 2.052268 2.230789 2.425240 2.655373 2.405729 2.152478 1.928690 1.960583 2.170260 2.148766 2.228419 2.409633 2.549025 2.978250 2.450150 2.150582 2.131205 1.887306 2.120498 2.191935 2.213565 2.327511 2.642427 2.420603 2.592313 2.144608 2.262348 2.367365 2.459275 2.515675 2.417681 2.573493 2.526520 2.744821 2.763512 2.873211 2.793617 2.883200 2.978349 2.867686 2.922780 2.924942 2.838583 2.971927 2.919773 2.870473 2.924757 2.800983 3.010612 2.881405 3.033089 3.013605 3.013088 3.014116 2.887201 2.815493 2.905042 2.713855 2.639221 2.640253 2.659967 2.674117 2.708791 2.729604 2.699404 2.673155 2.782973 2.609361 2.682060 2.699309 2.693864 2.718502 2.750734 2.766963 2.778608 2.730624 2.797925 2.781600 2.815372 2.755947 3.147491 3.586833 3.188707 3.110454 3.848525 3.646084 5.077944 5.116967 57.410087 57.406859 57.405553 57.412771 57.410628 57.405322 57.406027 57.406556 57.410157 57.401561 57.401436 57.411863 57.393561 57.392611 57.396073 57.396695 57.381702 57.386383 57.377007 57.390687 57.380245 57.382910 80.071832 80.070906 105.844416 105.844606 1.106699294666D+03 PT25028S 2017-11-20T15:15:11.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85928 0.96732 0.84072 1.27202 1.11090 1.03733 0.40871 0.23958 0.38043 1.13244 0.85922 0.97174 0.85023 1.27378 1.16173 0.97063 0.36721 0.27397 0.32612 1.15952 0.83069 0.84141 0.75854 1.04063 0.99588 0.93997 0.24473 0.16456 0.09940 1.15919 0.83099 0.80945 0.78449 0.95095 0.93278 1.19778 0.09851 0.08443 0.46559 1.17440 0.81403 0.73260 0.57842 0.88969 0.82060 0.86855 0.07564 0.10899 0.03963 1.17436 0.81405 0.73222 0.66064 0.78956 0.95188 0.88490 0.07992 0.26517 0.14542 1.17428 0.81413 0.72560 0.63176 0.85848 0.93384 0.88060 0.07915 0.26142 0.14368 1.17436 0.81415 0.73431 0.62649 0.88685 0.93024 0.80925 0.11228 0.21732 0.10735 1.17434 0.81406 0.72875 0.66633 0.86172 0.80934 0.95349 0.05533 0.03728 0.22451 1.17423 0.81403 0.72355 0.65298 0.88537 0.89356 0.91620 0.10272 0.13857 0.23728 1.17436 0.81392 0.76030 0.35683 0.81826 0.81975 0.94290 0.14137 -0.08284 -0.19551 1.17453 0.81408 0.79243 0.23398 0.85125 0.91254 0.73465 0.06234 0.05521 0.16365 1.17421 0.81415 0.72348 0.64222 0.88326 0.88741 0.92547 0.07127 0.15947 0.20369 1.17455 0.81371 0.79203 0.32930 0.91796 0.89077 0.68766 0.04744 0.07916 0.15727 1.17436 0.81397 0.75361 0.53387 0.80228 0.89846 0.93002 0.21276 0.09684 0.15818 1.17437 0.81396 0.75492 0.52392 0.79957 0.89573 0.93444 0.20372 0.10680 0.18846 1.17421 0.81434 0.72457 0.68926 0.85920 0.92879 0.93451 0.12997 0.19292 0.24576 1.17434 0.81382 0.75647 0.44093 0.90906 0.92621 0.78628 -0.08545 -0.23287 0.21257 1.17438 0.81410 0.75495 0.53067 0.79214 0.88813 0.94331 0.19577 0.05205 0.09198 1.17439 0.81409 0.75751 0.51967 0.78965 0.88934 0.94117 0.17989 0.07145 0.06406 1.17439 0.81413 0.75725 0.53068 0.79570 0.90602 0.91687 0.20219 0.16011 -0.03176 1.17436 0.81398 0.75384 0.55038 0.92815 0.94054 0.75910 0.02287 0.16640 0.23702 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13251 0.85920 0.97039 0.86654 1.25803 1.06376 1.05716 0.43728 0.24907 0.39303 1.13254 0.85916 0.97489 0.87124 1.27062 1.12930 0.96484 0.39362 0.28820 0.34742 1.15945 0.83081 0.83600 0.74312 1.00795 1.03282 0.95506 0.18766 0.18522 0.11504 1.15919 0.83100 0.81096 0.77674 0.98616 0.94123 1.15352 0.14178 0.07570 0.39829 1.17440 0.81403 0.73319 0.56979 0.87382 0.84020 0.86150 0.04758 0.09834 0.05054 1.17437 0.81409 0.73384 0.64978 0.77746 0.95430 0.88830 0.06919 0.28977 0.12261 1.17428 0.81416 0.72316 0.64108 0.85352 0.92817 0.88433 0.08650 0.22340 0.17574 1.17436 0.81414 0.73264 0.64569 0.89663 0.92822 0.79845 0.15452 0.18293 0.10643 1.17432 0.81411 0.73010 0.65268 0.85784 0.82336 0.95045 0.04452 0.05843 0.22710 1.17424 0.81405 0.72240 0.66532 0.88243 0.88979 0.91738 0.10750 0.14922 0.21847 1.17438 0.81397 0.75845 0.38685 0.84800 0.81528 0.90406 0.07887 -0.06926 -0.07054 1.17459 0.81411 0.79078 0.27035 0.83956 0.88385 0.74175 0.08074 0.05066 0.16168 1.17424 0.81416 0.72402 0.64650 0.87956 0.88910 0.91303 0.11073 0.16438 0.16094 1.17466 0.81374 0.79076 0.37178 0.91313 0.86557 0.66951 0.02907 0.07403 0.17093 1.17440 0.81401 0.75467 0.53499 0.81612 0.90899 0.88611 0.24066 0.08768 0.13734 1.17440 0.81399 0.75555 0.53669 0.80835 0.89899 0.90312 0.17332 0.05963 0.19807 1.17424 0.81436 0.72440 0.69394 0.87516 0.92465 0.90650 0.17042 0.19023 0.20644 1.17438 0.81385 0.75394 0.47260 0.89895 0.91242 0.78943 -0.09651 -0.20329 0.20412 1.17442 0.81414 0.75565 0.53264 0.80627 0.89442 0.90349 0.16301 0.02307 0.15635 1.17442 0.81413 0.75674 0.53473 0.81307 0.89910 0.89130 0.20624 0.06625 0.05761 1.17442 0.81417 0.75595 0.54121 0.80365 0.91727 0.88014 0.16447 0.14948 0.03972 1.17440 0.81399 0.75346 0.57331 0.92621 0.92652 0.75458 0.01853 0.16351 0.23225 1.17441 0.81401 0.75595 0.55684 0.93096 0.93003 0.74058 0.07371 0.15653 0.21369 1.17441 0.81410 0.75389 0.53300 0.91984 0.92113 0.76580 0.03861 0.09129 0.23700 1.17441 0.81414 0.75520 0.53147 0.91969 0.92381 0.76214 0.00414 0.11327 0.23142 1.17445 0.81413 0.75960 0.53037 0.94235 0.90256 0.74705 0.14755 -0.01554 0.22031 0.51179 0.21227 0.51585 0.23486 0.51582 0.27699 0.51317 0.25755 0.51374 0.24700 0.51619 0.26070 0.51744 0.26724 0.51485 0.26471 0.51292 0.27167 0.50403 0.24017 0.50873 0.25920 0.50977 0.25343 0.51014 0.24848 0.51365 0.23216 0.51423 0.24158 0.50969 0.26823 0.50833 0.25468 0.51112 0.28299 0.51542 0.25445 0.51401 0.24499 0.51517 0.25218 0.51792 0.23158 0.50983 0.21392 0.51548 0.25329 0.51530 0.25138 0.51530 0.25092 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286983 -0.231840 -0.053122 -0.274553 -0.063395 -0.473712 -0.504333 -0.433992 -0.332912 -0.540797 0.359939 0.191929 -0.476654 0.126828 -0.354979 -0.322106 -0.680336 0.280106 -0.223455 -0.213578 -0.240491 -0.336750 -0.346712 -0.249073 -0.229689 -0.222825 0.275941 0.249295 0.207189 0.229280 0.239256 0.223112 0.215320 0.220433 0.215406 0.255808 0.232073 0.236802 0.241385 0.254186 0.244189 0.222078 0.236990 0.205893 0.230123 0.240999 0.232652 0.250499 0.276246 0.231230 0.233322 0.233776 0.00000 -1.48519971e+00 7.92950836e-01 -1.08229292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7750 2.0155 -2.7509 5.0873 -143.3216 -155.5371 -151.6419 16.9661 -6.0825 3.7979 6.8453 -5.3702 -1.4750 16.9661 -6.0825 3.7979 -333.7143 47.5343 10.0791 -73.7394 86.4172 -34.9468 19.8594 5.2048 -17.8165 -2.2172 -13720.0604 -2582.2322 -985.2364 725.8342 95.8800 531.4455 92.0662 217.5338 55.0836 -3050.3125 -2784.1675 -588.0308 159.4871 -6.2652 208.1000 0 -1112.4036233 9.634E-9 7.67E-6 5.0892842,-3.9926485,-1.0966357,12.6138839,-4.5221844,2.8236542 C01 [X(C22H26N2O2)] -1.4851997 0.7929508 -1.0822929 @ 0.000000686 -0.000012738 0.000015850 0.000002194 0.000004373 0.000000121 -0.000002675 -0.000007903 0.000001610 0.000024226 -0.000011181 0.000012056 -0.000011246 0.000001529 0.000009046 -0.000001604 0.000012280 -0.000009267 -0.000005456 0.000011199 0.000003696 0.000004093 -0.000001968 0.000001044 -0.000001852 0.000013585 -0.000008542 0.000005428 -0.000000366 0.000001170 0.000001190 -0.000011948 -0.000017481 -0.000012007 0.000019648 -0.000025167 -0.000024836 0.000004338 0.000007960 -0.000008732 -0.000006957 -0.000003611 -0.000010571 -0.000007207 0.000003109 -0.000000225 0.000029290 0.000008523 0.000014895 -0.000007893 0.000011292 0.000006223 0.000005385 -0.000001560 -0.000006975 0.000014247 -0.000000101 0.000007373 -0.000031293 0.000015368 0.000007177 -0.000001307 -0.000015957 0.000000230 0.000004103 0.000000504 -0.000005123 0.000003317 -0.000004260 0.000000886 0.000003529 -0.000000696 0.000001230 0.000000713 -0.000003387 0.000002554 0.000002940 -0.000002305 0.000001988 -0.000006743 -0.000002728 -0.000000523 0.000000292 0.000004628 -0.000000685 -0.000003056 0.000004975 0.000000431 -0.000004833 0.000002368 -0.000002730 -0.000006318 0.000002545 0.000000667 -0.000000930 0.000007786 0.000000529 -0.000002178 0.000001767 0.000000699 -0.000001692 0.000002897 -0.000000465 -0.000005163 0.000001152 0.000000443 0.000001896 0.000001407 -0.000003895 0.000001705 0.000000536 0.000004609 -0.000007496 -0.000005147 0.000006283 -0.000002394 0.000001272 0.000004633 0.000000205 0.000003772 0.000000632 -0.000001199 -0.000005476 -0.000002672 0.000003435 -0.000000100 -0.000004726 0.000002253 0.000000484 -0.000001451 -0.000003162 0.000000873 0.000003064 -0.000008102 -0.000001072 0.000002118 0.000004454 -0.000008741 0.000001360 -0.000003322 -0.000001402 -0.000002060 0.000002502 -0.000000206 0.000001647 0.000001148 -0.000003718 0.000000036 0.000003353 0.000000600 0.000001508 0.000002539 -0.000004954 0.000001478 0.000003094 -0.000002531 324.24759999999975 AuxInfo=1/0/N:17,13,26,21,24,25,19,20,22,23,15,16,7,10,8,9,6,18,11,5,14,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s3s7;s3;s9;s4;s1s4;s12;s2s10;s11;s11;s13;s14;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210859 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:17,13,26,21,24,25,19,20,22,23,15,16,7,10,8,9,6,18,11,5,14,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s3s7;s3;s9;s4;s1s4;s12;s2s10;s11;s11;s13;s14;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3841.inp" -scrdir="/scratch/" chk=000210859-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 000210859 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000061 0.080221 0.024019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.138195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.4957994500 312 728 312 94 94 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 52 52 52 1.00e+00 60 F C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:17,13,26,21,24,25,19,20,22,23,15,16,7,10,8,9,6,18,11,5,14,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s3s7;s3;s9;s4;s1s4;s12;s2s10;s11;s11;s13;s14;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4160688 0.0847943 0.0765615 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= 110370 LenC2= 17571 LenP2D= 53656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 292 292 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.92304380378 -1112.06376667276 -0.140722868977 -1112.14082902271 -0.077062349944 -1111.45709280489 0.683736217816 -1112.35113004886 -0.894037243970 -1112.39046622112 -0.039336172263 -1112.40127320070 -0.010806979583 -1112.40352770663 -0.002254505922 -1112.40363632585 -0.000108619227 -1112.40365682670 -0.000020500845 -1112.40350576190 0.000151064801 -1112.40351584105 -0.000010079157 -1112.40351217537 0.000003665689 -1112.40351630762 -0.000004132256 -1112.40351647450 -0.000000166881 -1112.40351647830 -0.000000003794 -1112.40351647844 -0.000000000146 -1112.40351647855 -0.000000000111 -1112.40351647864 -0.000000000087 -1112.40351648 19 1.106699858328e+03 -7.015790552233e+03 2.583191377977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.98D+02 1.00D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.77D+02 2.21D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.78D-01 6.14D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.74D-04 1.28D-03. 96 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.99D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.76D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.76D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 727 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.202 15.863 253.733 4.974 -6.226 178.949 501.508 36.307 505.914 0.126 -22.532 340.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10597S 2017-11-20T15:59:36.000+01:00 -18.75623 -18.72243 -14.02679 -13.98626 -9.99214 -9.98792 -9.95334 -9.93170 -9.92649 -9.92460 -9.92447 -9.92187 -9.92020 -9.91930 -9.91857 -9.91773 -9.91719 -9.91715 -9.91714 -9.91658 -9.91618 -9.91297 -9.90551 -9.89876 -9.89478 -9.87422 -0.95028 -0.93636 -0.85880 -0.83957 -0.79101 -0.77870 -0.72243 -0.70471 -0.69261 -0.68927 -0.68660 -0.68261 -0.66920 -0.64729 -0.60488 -0.58013 -0.56775 -0.56367 -0.55887 -0.55396 -0.52165 -0.51558 -0.50168 -0.49430 -0.46667 -0.46064 -0.44756 -0.43976 -0.43094 -0.42534 -0.42253 -0.41525 -0.40784 -0.40507 -0.40022 -0.39848 -0.39250 -0.38713 -0.38436 -0.38023 -0.36521 -0.35275 -0.34796 -0.34732 -0.34071 -0.33450 -0.33081 -0.32947 -0.32677 -0.32383 -0.31725 -0.31374 -0.31058 -0.30857 -0.30558 -0.30285 -0.30078 -0.29746 -0.28736 -0.28264 -0.24233 -0.23912 -0.23860 -0.23770 -0.20851 -0.20549 -0.19127 -0.15896 -0.09883 -0.05338 -0.05135 -0.05022 -0.01473 -0.01187 0.05623 0.07475 0.07695 0.08363 0.09178 0.09683 0.09890 0.10079 0.10295 0.10685 0.11291 0.11680 0.11804 0.12106 0.12579 0.12910 0.13018 0.13221 0.13946 0.14194 0.15145 0.15269 0.15488 0.16109 0.16717 0.17013 0.17623 0.17892 0.18600 0.18654 0.18942 0.19493 0.19712 0.20065 0.20262 0.20436 0.20591 0.21376 0.21734 0.22019 0.22346 0.22840 0.24251 0.24457 0.24751 0.26010 0.26236 0.26639 0.26792 0.27179 0.27589 0.27917 0.28160 0.28509 0.28969 0.29504 0.29591 0.30342 0.31508 0.31680 0.32034 0.32837 0.33445 0.33606 0.33785 0.34377 0.34693 0.35165 0.35813 0.35906 0.36234 0.36648 0.36861 0.37106 0.37817 0.38170 0.38922 0.39360 0.39531 0.40184 0.40800 0.40976 0.41592 0.41674 0.42155 0.42361 0.43162 0.43203 0.44470 0.44590 0.45320 0.45719 0.45947 0.46715 0.47492 0.47654 0.48428 0.49391 0.49965 0.51021 0.51620 0.52017 0.52762 0.53590 0.55698 0.56080 0.58534 0.59537 0.59860 0.60680 0.61070 0.61266 0.62062 0.62521 0.63613 0.64454 0.65319 0.66416 0.67304 0.67627 0.69393 0.71079 0.72682 0.73048 0.74721 0.76293 0.78538 0.79372 0.80361 0.83397 0.84236 0.86156 0.87588 0.88499 0.89073 0.89376 0.90728 0.90892 0.91529 0.91980 0.93393 0.94599 0.95055 0.96037 0.96661 0.97705 0.99221 1.00333 1.01902 1.03634 1.04159 1.04480 1.05488 1.05955 1.07631 1.09366 1.09748 1.10288 1.11311 1.12330 1.12762 1.14639 1.16013 1.16694 1.17307 1.18542 1.19183 1.20753 1.21267 1.23400 1.27079 1.27269 1.29337 1.30134 1.33181 1.36075 1.38220 1.38547 1.45854 1.47217 1.49485 1.52239 1.60227 1.64171 1.67454 1.71055 22.30065 22.31343 22.45052 22.49164 22.50606 22.53689 22.54074 22.55353 22.57086 22.59409 22.59511 22.60869 22.62891 22.64787 22.66694 22.66815 22.67661 22.68188 22.68982 22.70734 22.76485 22.76972 31.55488 31.57158 41.54309 41.57352 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287069 -0.231806 -0.053074 -0.274818 -0.063018 -0.473867 -0.504119 -0.434024 -0.332879 -0.540724 0.360102 0.192202 -0.476755 0.126695 -0.354932 -0.322341 -0.680337 0.280087 -0.223524 -0.213560 -0.240518 -0.336690 -0.346688 -0.249037 -0.229665 -0.222850 0.275849 0.249314 0.207229 0.229243 0.239142 0.223039 0.215311 0.220400 0.215410 0.255788 0.232057 0.236802 0.241396 0.254137 0.244290 0.222071 0.236975 0.205901 0.230141 0.241011 0.232671 0.250481 0.276234 0.231220 0.233313 0.233784 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.287069 -0.231806 -0.053074 -0.274818 0.212831 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