Gaussian 09 GINC-KIMIK2019 CBGUSER 000225645 EM64L-G09RevD.01 9-Dec-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 370.29769999999974 0 1 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29686.inp" -scrdir="/scratch/" chk=000225645.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225645 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 12 13 5 10 11 18 22 26 29 30 6 7 31 8 14 9 15 9 16 17 12 32 33 13 34 35 36 37 38 39 18 40 20 41 19 42 21 43 19 44 21 45 46 23 47 24 25 27 48 28 49 27 28 50 51 52 53 54 55 56 57 1.4439 1.4415 1.4888 1.4995 1.5002 1.4272 1.298 1.4184 1.4879 1.4879 1.5324 1.5276 1.1238 1.4265 1.3808 1.4278 1.3826 1.4689 1.3889 1.387 1.5354 1.1125 1.1118 1.5374 1.113 1.1105 1.1037 1.1042 1.1045 1.1037 1.4179 1.0878 1.4086 1.0887 1.4019 1.0883 1.4074 1.0866 1.4051 1.0897 1.3941 1.0886 1.0889 1.4715 1.1052 1.4074 1.4071 1.3887 1.0911 1.3898 1.0949 1.4186 1.4165 1.0874 1.0875 1.1015 1.1049 1.1026 1.1051 1.1015 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 5 5 10 18 26 26 29 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 2 12 12 32 2 2 2 13 13 34 1 1 1 10 10 36 1 1 1 11 11 38 6 6 18 7 7 20 8 8 19 9 9 21 3 3 14 16 16 18 15 15 21 17 17 20 3 3 23 22 22 24 23 23 27 23 23 28 4 4 27 24 24 26 25 25 26 4 4 4 52 52 53 4 4 4 55 55 56 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 13 10 11 11 22 29 30 30 6 7 31 7 31 31 8 14 14 9 15 15 9 16 16 8 17 17 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 18 40 40 20 41 41 19 42 42 21 43 43 14 19 19 18 44 44 21 45 45 20 46 46 23 47 47 24 25 25 27 48 48 28 49 49 27 28 28 26 50 50 26 51 51 52 53 54 53 54 54 55 56 57 56 57 57 112.2284 112.3009 111.653 110.2129 122.0655 117.2546 117.2539 111.9569 117.7116 110.8562 107.9797 102.0937 109.0308 108.8421 110.2241 128.8304 120.9411 110.3863 128.7035 120.9015 108.6689 120.581 130.7498 108.5435 120.4644 130.9911 108.6207 108.2368 112.7144 110.1008 110.0756 107.0593 108.3265 112.9002 108.5984 109.7827 109.8146 107.3882 110.6481 102.3747 108.8763 112.2366 111.8613 110.4091 110.6146 108.9925 102.4979 111.6965 112.2019 110.4332 118.1792 121.417 120.3989 118.3692 120.7862 120.8424 118.9669 120.8456 120.1874 118.4225 121.1098 120.4676 121.034 117.7796 120.9976 120.3282 120.1146 119.556 120.8637 119.2233 119.913 120.9757 119.1884 119.8359 120.4411 124.799 114.7569 119.3363 121.9503 118.7134 120.9857 119.8492 119.165 120.9309 119.2105 119.8584 120.4796 120.7244 118.5149 120.3949 119.2537 120.3445 120.4559 119.0502 120.4882 113.5589 109.6828 109.5162 108.5322 108.5287 106.7929 109.6295 113.5846 109.5398 108.5142 106.786 108.556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 13 12 12 12 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 22 22 18 18 29 29 30 30 26 26 26 30 30 30 26 26 26 29 29 29 2 2 7 7 31 31 2 2 6 6 31 31 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 9 9 7 7 8 8 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 6 6 40 40 7 7 41 41 8 8 42 42 9 9 43 43 3 3 14 14 15 15 45 45 3 3 47 47 22 22 25 25 22 22 24 24 23 23 48 48 23 23 49 49 4 4 28 28 4 4 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 12 12 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 18 18 22 22 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 10 36 37 11 38 39 6 7 31 6 7 31 12 32 33 12 32 33 13 34 35 13 34 35 14 19 23 47 27 28 27 28 52 53 54 52 53 54 55 56 57 55 56 57 8 14 8 14 8 14 9 15 9 15 9 15 9 16 9 16 18 40 18 40 8 17 8 17 20 41 20 41 7 17 7 17 19 42 19 42 21 43 21 43 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 3 19 3 19 21 45 21 45 18 44 18 44 20 46 20 46 16 44 16 44 17 46 17 46 24 25 24 25 27 48 27 48 28 49 28 49 26 50 26 50 26 51 26 51 24 50 24 50 25 51 25 51 -58.504 -178.2864 64.8208 58.8298 -64.3446 178.6249 50.0495 -66.9107 173.9463 -74.3265 168.7133 49.5703 176.112 56.5836 -61.6309 -58.7185 -178.247 63.5386 -175.584 62.6156 -56.3599 58.878 -62.9224 178.1021 -59.6055 125.3398 178.8056 -1.8587 25.0866 -161.0935 162.6892 -23.4909 66.4685 -55.1479 -172.0412 -73.2687 165.1149 48.2216 55.3628 -66.2092 172.2306 -164.8997 73.5283 -48.0319 -124.316 56.4474 -2.7267 178.0368 112.3161 -66.9205 129.0066 -52.0748 2.8102 -178.2713 -112.3708 66.5478 1.7284 -178.4381 -178.965 0.8685 178.6029 -0.6025 -0.5619 -179.7673 -1.9437 178.3674 179.0399 -0.6491 -178.3684 2.1687 0.4501 -179.0127 0.1287 179.7735 -179.6821 -0.0373 -0.4381 179.4628 179.3537 -0.7454 0.3612 -179.6522 -179.2481 0.7385 57.4708 171.1416 -64.1109 175.8275 -70.5018 54.2458 -66.3753 47.2954 172.043 -58.0256 63.5677 -171.807 65.669 -172.7377 -48.1124 -176.4803 -54.887 69.7383 -175.0369 -0.1415 4.1769 179.0723 0.0116 179.9889 179.4741 -0.5485 -0.261 179.3423 179.8374 -0.5593 0.0983 -179.9627 -179.8885 0.0505 175.6182 -3.9873 0.5616 -179.0439 -0.2914 179.77 179.7313 -0.2073 178.6535 -1.315 -0.7458 179.2856 179.6731 -0.1937 -0.3573 179.7759 -179.6875 0.1398 0.3437 -179.8289 0.526 179.5742 -179.6064 -0.5582 -0.4999 -179.6336 179.6739 0.5402 173.2941 -5.7437 -0.6603 -179.698 -173.2916 5.8296 0.6474 179.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 342 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 20334 LenP2D= 61172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.08D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00508 0.00545 0.00583 0.00650 0.00744 0.00795 0.01136 0.01154 0.01242 0.01264 0.01430 0.01543 0.01600 0.01693 0.01710 0.01768 0.01784 0.01831 0.01859 0.01897 0.01991 0.02029 0.02031 0.02039 0.02046 0.02069 0.02080 0.02084 0.02096 0.02118 0.02136 0.02137 0.02151 0.02159 0.02166 0.02180 0.02193 0.03052 0.03142 0.04263 0.04329 0.04652 0.05005 0.05060 0.05459 0.05491 0.05810 0.06224 0.06305 0.06962 0.06972 0.07009 0.07120 0.07292 0.08470 0.08693 0.08774 0.09008 0.10814 0.11604 0.11742 0.13239 0.13917 0.15061 0.15541 0.15794 0.15900 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16018 0.16046 0.16054 0.16151 0.16209 0.16374 0.18778 0.21459 0.21919 0.21992 0.22010 0.22175 0.22304 0.22624 0.22729 0.23007 0.23528 0.23971 0.24563 0.24767 0.24970 0.24996 0.25016 0.25224 0.25861 0.27615 0.28646 0.28804 0.29085 0.30626 0.30758 0.31236 0.31467 0.32268 0.32341 0.32401 0.32566 0.32930 0.33127 0.33173 0.33207 0.33260 0.33263 0.33277 0.33324 0.33402 0.33428 0.33553 0.33616 0.33923 0.34262 0.34689 0.34726 0.34836 0.34884 0.34926 0.34960 0.34978 0.35008 0.35135 0.35182 0.35291 0.35488 0.36014 0.36456 0.37933 0.38160 0.39116 0.40376 0.40815 0.41159 0.41565 0.42507 0.42723 0.43433 0.43565 0.43987 0.44357 0.45552 0.45707 0.46113 0.46503 0.46951 0.47588 0.48116 0.49830 0.68531 RFO step: Lambda=-2.11762800D-07. 1 2 3 0.00186372 0.00000162 0.00000000 0.00000385 0.00000375 0.00000375 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.78786 2.78247 2.80579 2.80470 2.80006 2.67380 2.48812 2.63633 2.77650 2.77753 2.92801 2.89834 2.09970 2.69925 2.64921 2.69355 2.65097 2.78730 2.67095 2.66992 2.90559 2.08884 2.10913 2.90872 2.11202 2.09222 2.08368 2.10057 2.10082 2.08438 2.70754 2.06992 2.68173 2.06991 2.66185 2.07081 2.67475 2.07095 2.69518 2.06844 2.67912 2.07087 2.07134 2.76103 2.10227 2.68946 2.69429 2.65104 2.07482 2.64391 2.06948 2.70981 2.71680 2.06602 2.06664 2.09535 2.09518 2.08081 2.09507 2.09468 2.08091 1.91415 2.00914 2.01946 1.93726 2.11932 2.09613 2.09860 2.08845 2.07161 1.96219 1.84782 1.77645 1.89640 1.90559 1.91877 2.25768 2.10622 1.93260 2.23851 2.11207 1.90071 2.09835 2.28386 1.89547 2.09904 2.28864 1.90673 1.90182 1.94933 1.91205 1.90788 1.88572 1.90356 1.96438 1.90505 1.88632 1.91569 1.88850 1.94368 1.83867 1.91113 1.94163 1.91131 1.91623 1.93564 1.91560 1.84155 1.90989 1.94343 1.91681 2.08555 2.11487 2.08194 2.07304 2.09823 2.11186 2.08004 2.11010 2.09298 2.07255 2.11223 2.09840 2.15238 2.04912 2.08035 2.11505 2.11574 2.05240 2.10155 2.09302 2.08861 2.10799 2.08901 2.08618 2.14326 2.12173 2.01788 2.09937 2.12865 2.05517 2.12349 2.08071 2.07898 2.11778 2.05824 2.10717 2.11562 2.11351 2.05406 2.10487 2.07738 2.10093 2.11099 2.07544 2.09675 1.95013 1.95030 1.91017 1.88421 1.88321 1.88341 1.95165 1.94959 1.90931 1.88462 1.88349 1.88275 -1.00986 -3.11688 1.10657 1.01945 -1.09295 3.12598 0.90886 -1.16000 3.04387 -1.38924 2.82508 0.74576 2.93636 0.84792 -1.23400 -1.01034 -3.09878 1.10248 -2.92938 1.26054 -0.83647 1.02245 -1.07082 3.11535 -0.61991 2.57796 3.05810 -0.11174 -0.00511 3.13645 3.13863 -0.00299 1.05874 -1.05460 -3.13970 -2.08499 2.08486 -0.00024 1.07242 -1.04202 -3.12528 -2.06704 2.10172 0.01845 -2.19654 0.97971 -0.03325 -3.14019 1.97616 -1.13078 2.27183 -0.87098 0.03650 -3.10631 -1.96613 1.17424 0.01918 -3.10001 3.12962 0.01043 3.12085 0.02301 0.01713 -3.08071 -0.02729 3.12223 3.11542 -0.01825 -3.12598 0.02659 0.01428 -3.11633 0.00483 3.13733 3.12082 -0.02986 -0.01233 3.11681 -3.12589 0.00324 0.00921 -3.13714 -3.12241 0.01442 1.00151 3.04698 -1.11481 3.08362 -1.15409 0.96730 -1.13634 0.90913 3.03053 -1.02570 1.09007 -3.07077 1.11511 -3.05231 -0.92996 -3.11202 -0.99625 1.12609 -3.12652 -0.04215 -0.02784 3.05652 -0.00178 3.13939 3.12875 -0.01327 -0.01349 3.13126 3.14043 0.00200 0.00318 3.14004 -3.13370 0.00317 3.12852 -0.01612 0.04079 -3.10385 -0.00699 3.13932 3.13503 -0.00184 3.11546 -0.02640 0.00056 -3.14130 3.13798 -0.00374 -0.00336 3.13811 -3.13938 0.00334 0.00195 -3.13851 0.00129 -3.14141 -3.14017 0.00032 0.00152 -3.13834 -3.14124 0.00209 -3.13945 0.00326 0.00217 -3.13830 3.13806 -0.00529 -0.00356 3.13628 0.00006 0.00004 0.00004 -0.00006 -0.00004 -0.00008 0.00010 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 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0.00004 -0.00018 0.00010 -0.00003 -0.00007 0.00008 -0.00008 0.00000 0.00024 -0.00004 -0.00020 0.00010 -0.00010 0.00001 0.00011 -0.00005 -0.00006 0.00001 -0.00014 0.00002 -0.00001 0.00013 0.00001 -0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00014 0.00008 0.00015 0.00005 -0.00035 -0.00031 -0.00037 0.00102 0.00162 0.00110 0.00131 0.00191 0.00139 -0.00010 -0.00019 -0.00024 -0.00036 -0.00046 -0.00050 0.00011 0.00009 0.00021 0.00022 0.00020 0.00032 0.00092 0.00075 0.00009 0.00018 -0.00159 -0.00103 0.00010 0.00067 0.00156 0.00167 0.00174 -0.00013 -0.00002 0.00005 -0.00135 -0.00125 -0.00143 0.00034 0.00044 0.00026 0.00130 0.00061 0.00072 0.00003 0.00161 0.00092 -0.00139 -0.00125 -0.00054 -0.00039 -0.00136 -0.00122 -0.00066 -0.00044 -0.00004 0.00018 0.00074 0.00111 -0.00002 0.00036 0.00018 0.00027 0.00005 0.00014 -0.00018 -0.00029 -0.00003 -0.00014 0.00030 0.00020 0.00005 -0.00005 -0.00021 -0.00023 0.00006 0.00004 -0.00014 -0.00016 -0.00003 -0.00005 0.00032 0.00026 0.00041 0.00047 0.00041 0.00055 0.00035 0.00029 0.00044 0.00010 -0.00002 0.00010 0.00016 0.00004 0.00016 -0.00014 -0.00026 -0.00015 -0.00030 -0.00011 -0.00065 -0.00047 -0.00008 -0.00008 0.00003 0.00004 0.00008 0.00010 0.00011 0.00013 0.00003 -0.00001 0.00006 0.00001 0.00025 0.00023 0.00008 0.00006 0.00008 0.00013 0.00007 0.00012 0.00007 -0.00029 -0.00001 -0.00037 -0.00013 -0.00008 0.00022 0.00026 0.00008 0.00008 -0.00027 -0.00027 0.00020 0.00053 0.00016 0.00049 -0.00009 -0.00023 -0.00009 -0.00023 0.00000 -0.00034 -0.00055 -0.00089 -0.00005 0.00009 0.00050 0.00064 2.78809 2.78264 2.80597 2.80445 2.79985 2.67351 2.48834 2.63621 2.77652 2.77749 2.92803 2.89826 2.09958 2.69930 2.64913 2.69351 2.65105 2.78738 2.67088 2.66999 2.90560 2.08883 2.10917 2.90871 2.11210 2.09224 2.08369 2.10054 2.10080 2.08439 2.70776 2.06993 2.68164 2.06992 2.66191 2.07080 2.67467 2.07096 2.69524 2.06845 2.67922 2.07087 2.07134 2.76090 2.10221 2.68950 2.69440 2.65104 2.07483 2.64385 2.06949 2.70989 2.71690 2.06600 2.06664 2.09536 2.09520 2.08077 2.09513 2.09466 2.08087 1.91413 2.00930 2.01930 1.93707 2.11934 2.09629 2.09858 2.08831 2.07098 1.96204 1.84760 1.77645 1.89692 1.90620 1.91879 2.25764 2.10627 1.93266 2.23845 2.11208 1.90067 2.09836 2.28388 1.89546 2.09901 2.28868 1.90674 1.90193 1.94937 1.91207 1.90774 1.88568 1.90378 1.96437 1.90519 1.88622 1.91560 1.88833 1.94359 1.83868 1.91108 1.94161 1.91136 1.91634 1.93557 1.91551 1.84159 1.90994 1.94342 1.91688 2.08558 2.11503 2.08175 2.07306 2.09815 2.11193 2.08001 2.11001 2.09310 2.07256 2.11215 2.09847 2.15238 2.04926 2.08020 2.11514 2.11568 2.05236 2.10152 2.09320 2.08846 2.10801 2.08912 2.08604 2.14331 2.12146 2.01810 2.09951 2.12869 2.05499 2.12359 2.08068 2.07891 2.11786 2.05816 2.10717 2.11586 2.11347 2.05385 2.10497 2.07728 2.10094 2.11110 2.07539 2.09669 1.95014 1.95015 1.91018 1.88420 1.88334 1.88341 1.95153 1.94958 1.90932 1.88460 1.88348 1.88289 -1.00978 -3.11673 1.10662 1.01910 -1.09326 3.12561 0.90988 -1.15838 3.04497 -1.38794 2.82699 0.74715 2.93626 0.84773 -1.23424 -1.01070 -3.09924 1.10198 -2.92927 1.26063 -0.83626 1.02267 -1.07061 3.11568 -0.61899 2.57870 3.05819 -0.11156 -0.00671 3.13542 3.13873 -0.00233 1.06030 -1.05293 -3.13796 -2.08511 2.08484 -0.00019 1.07107 -1.04327 -3.12671 -2.06670 2.10216 0.01871 -2.19524 0.98032 -0.03253 -3.14016 1.97777 -1.12986 2.27043 -0.87224 0.03596 -3.10670 -1.96750 1.17302 0.01852 -3.10045 3.12958 0.01061 3.12159 0.02412 0.01712 -3.08035 -0.02711 3.12250 3.11547 -0.01811 -3.12616 0.02630 0.01426 -3.11647 0.00513 3.13753 3.12087 -0.02991 -0.01255 3.11657 -3.12583 0.00328 0.00907 -3.13730 -3.12244 0.01438 1.00183 3.04724 -1.11440 3.08409 -1.15368 0.96786 -1.13599 0.90942 3.03096 -1.02560 1.09005 -3.07067 1.11528 -3.05226 -0.92980 -3.11216 -0.99652 1.12595 -3.12681 -0.04226 -0.02850 3.05605 -0.00186 3.13931 3.12878 -0.01323 -0.01341 3.13137 3.14054 0.00213 0.00321 3.14003 -3.13364 0.00318 3.12877 -0.01589 0.04087 -3.10379 -0.00691 3.13945 3.13510 -0.00172 3.11553 -0.02669 0.00055 3.14151 3.13785 -0.00383 -0.00314 3.13837 -3.13930 0.00342 0.00168 -3.13878 0.00149 -3.14087 -3.14002 0.00080 0.00142 -3.13857 -3.14133 0.00186 -3.13945 0.00292 0.00162 -3.13919 3.13801 -0.00520 -0.00306 3.13691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.009080 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.242923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 12 13 5 10 11 18 22 26 29 30 6 7 31 8 14 9 15 9 16 17 12 32 33 13 34 35 36 37 38 39 18 40 20 41 19 42 21 43 19 44 21 45 46 23 47 24 25 27 48 28 49 27 28 50 51 52 53 54 55 56 57 1.4753 1.4724 1.4848 1.4842 1.4817 1.4149 1.3167 1.3951 1.4693 1.4698 1.5494 1.5337 1.1111 1.4284 1.4019 1.4254 1.4028 1.475 1.4134 1.4129 1.5376 1.1054 1.1161 1.5392 1.1176 1.1072 1.1026 1.1116 1.1117 1.103 1.4328 1.0954 1.4191 1.0953 1.4086 1.0958 1.4154 1.0959 1.4262 1.0946 1.4177 1.0959 1.0961 1.4611 1.1125 1.4232 1.4258 1.4029 1.0979 1.3991 1.0951 1.434 1.4377 1.0933 1.0936 1.1088 1.1087 1.1011 1.1087 1.1085 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 5 5 10 18 26 26 29 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 2 12 12 32 2 2 2 13 13 34 1 1 1 10 10 36 1 1 1 11 11 38 6 6 18 7 7 20 8 8 19 9 9 21 3 3 14 16 16 18 15 15 21 17 17 20 3 3 23 22 22 24 23 23 27 23 23 28 4 4 27 24 24 26 25 25 26 4 4 4 52 52 53 4 4 4 55 55 56 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 13 10 11 11 22 29 30 30 6 7 31 7 31 31 8 14 14 9 15 15 9 16 16 8 17 17 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 18 40 40 20 41 41 19 42 42 21 43 43 14 19 19 18 44 44 21 45 45 20 46 46 23 47 47 24 25 25 27 48 48 28 49 49 27 28 28 26 50 50 26 51 51 52 53 54 53 54 54 55 56 57 56 57 57 109.6726 115.1151 115.7064 110.997 121.4278 120.0995 120.2411 119.6592 118.6946 112.4252 105.8723 101.7831 108.6554 109.1822 109.9376 129.3556 120.6777 110.7301 128.2573 121.0126 108.9027 120.2265 130.8553 108.6023 120.2661 131.1296 109.2475 108.9664 111.6882 109.5523 109.3136 108.0439 109.0662 112.5504 109.1512 108.0782 109.761 108.2028 111.3645 105.3483 109.4996 111.2473 109.5099 109.7921 110.9041 109.7556 105.5128 109.4286 111.3505 109.8253 119.4934 121.1732 119.2866 118.7767 120.2196 121.0006 119.1777 120.8996 119.9189 118.7482 121.0219 120.2293 123.3221 117.4057 119.1951 121.1832 121.223 117.5936 120.41 119.9213 119.6687 120.7788 119.6915 119.5291 122.7996 121.5662 115.616 120.2848 121.9625 117.7527 121.6673 119.216 119.1167 121.3397 117.9284 120.7319 121.2161 121.0951 117.6888 120.6004 119.0252 120.3744 120.9506 118.9142 120.1351 111.734 111.7438 109.4444 107.9575 107.8999 107.9112 111.8212 111.703 109.3952 107.9805 107.916 107.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 13 12 12 12 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 22 22 18 18 29 29 30 30 26 26 26 30 30 30 26 26 26 29 29 29 2 2 7 7 31 31 2 2 6 6 31 31 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 9 9 7 7 8 8 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 6 6 40 40 7 7 41 41 8 8 42 42 9 9 43 43 3 3 14 14 15 15 45 45 3 3 47 47 22 22 25 25 22 22 24 24 23 23 48 48 23 23 49 49 4 4 28 28 4 4 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 12 12 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 18 18 22 22 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 10 36 37 11 38 39 6 7 31 6 7 31 12 32 33 12 32 33 13 34 35 13 34 35 14 19 23 47 27 28 27 28 52 53 54 52 53 54 55 56 57 55 56 57 8 14 8 14 8 14 9 15 9 15 9 15 9 16 9 16 18 40 18 40 8 17 8 17 20 41 20 41 7 17 7 17 19 42 19 42 21 43 21 43 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 3 19 3 19 21 45 21 45 18 44 18 44 20 46 20 46 16 44 16 44 17 46 17 46 24 25 24 25 27 48 27 48 28 49 28 49 26 50 26 50 26 51 26 51 24 50 24 50 25 51 25 -57.8605 -178.5841 63.4017 58.4103 -62.6213 179.1056 52.074 -66.4632 174.4009 -79.5978 161.865 42.7291 168.241 48.5825 -70.703 -57.8884 -177.5469 63.1677 -167.8408 72.2237 -47.9264 58.5822 -61.3533 178.4967 -35.518 147.7062 175.2164 -6.402 -0.293 179.7054 179.8302 -0.1714 60.6616 -60.4241 -179.8913 -119.4609 119.4535 -0.0138 61.4449 -59.7032 -179.0655 -118.4325 120.4194 1.0572 -125.8522 56.1331 -1.9051 -179.9197 113.2257 -64.789 130.166 -49.9037 2.0913 -177.9785 -112.6512 67.279 1.0987 -177.6173 179.3138 0.5978 178.8116 1.3184 0.9817 -176.5115 -1.5635 178.8905 178.5005 -1.0456 -179.1055 1.5234 0.8183 -178.5528 0.2765 179.756 178.8096 -1.7109 -0.7067 178.5798 -179.1006 0.1859 0.5277 -179.7448 -178.9011 0.8264 57.3823 174.579 -63.8739 176.6787 -66.1247 55.4225 -65.1074 52.0893 173.6364 -58.7682 62.4561 -175.9423 63.8914 -174.8843 -53.2827 -178.3054 -57.0811 64.5205 -179.1362 -2.4152 -1.5954 175.1257 -0.1018 179.8736 179.2642 -0.7604 -0.7728 179.4082 179.9336 0.1146 0.1822 179.9113 -179.5476 0.1815 179.2511 -0.9236 2.3371 -177.8375 -0.4006 179.8699 179.624 -0.1056 178.5029 -1.5126 0.0321 180.0165 179.7929 -0.2145 -0.1923 179.8003 -179.8734 0.1915 0.1115 -179.8236 0.074 -179.9893 -179.9186 0.0181 0.0869 -179.8136 -179.9798 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29769999999974 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105871 0.0573937 0.0503107 -9.93865 -9.93380 -9.93315 -9.93172 -9.93134 -9.93130 -9.93067 -9.91874 -9.91151 -9.90528 -9.90248 -9.90163 -9.90139 -9.90022 -9.90010 -9.89987 -9.89939 -9.89897 -9.89836 -9.89772 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -4.3272 0.6625 -0.8057 4.4512 -120.4531 -176.7498 -176.0641 -7.1744 7.3311 -5.5381 37.3026 -18.9942 -18.3084 -7.1744 7.3311 -5.5381 -380.2616 -89.2301 -24.6132 5.6852 20.5745 -54.3362 17.1181 7.1961 -17.8439 -50.6128 -17876.5801 -4093.2829 -745.8823 -488.9264 584.3362 -317.1827 -253.3004 52.2929 -42.2952 -4278.4514 -4075.3211 -772.8641 104.2779 49.8090 -42.0366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29769999999974 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976421 0.0567390 0.0490529 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 140367 LenC2= 20176 LenP2D= 60689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.29D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1244.34136071155 -1244.48148875734 -0.140128045793 -1244.69429630239 -0.212807545053 -1244.69909642114 -0.004800118749 -1244.72279628605 -0.023699864910 -1244.72707957873 -0.004283292684 -1244.72737416119 -0.000294582459 -1244.72741121066 -0.000037049465 -1244.72746694308 -0.000055732418 -1244.72749009680 -0.000023153721 -1244.72748253982 0.000007556979 -1244.72749141545 -0.000008875629 -1244.72749174040 -0.000000324946 -1244.72749174304 -0.000000002649 -1244.72749174374 -0.000000000698 -1244.72749174368 0.000000000057 -1244.72749174377 -0.000000000082 -1244.72749174 17 1.239274711000e+03 -8.154877180688e+03 3.040980635167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. -1.70246766e+00 2.60660286e-01 -3.16980069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013375213 0.010364680 0.010327695 -0.013020486 0.001525400 -0.000427524 0.016377526 -0.009167295 0.001941417 -0.005405367 0.011128476 -0.018065814 0.008303394 -0.000907675 -0.005527953 0.014203966 -0.001455656 -0.000519508 -0.013817846 -0.007530815 -0.000268925 0.009554973 0.011998099 -0.005704061 -0.011055687 0.011436077 -0.006300180 0.011401458 -0.001135428 -0.000190913 0.008521194 0.003680419 -0.004430430 -0.001552575 -0.003587149 0.009013879 -0.009326333 0.001689876 -0.004950894 -0.008534940 0.000439289 0.000347953 0.005632184 0.006570381 -0.003211034 -0.003361453 -0.008838557 0.005820650 0.006550876 -0.008263431 0.003936071 -0.022349481 0.004531212 -0.004270034 0.002302882 -0.009631958 0.002497802 0.009856658 0.008960232 -0.003972844 0.002576411 -0.012277023 0.005761582 -0.018291311 0.004253793 -0.002056400 0.016826722 0.003571090 0.003511404 0.002841392 0.004863125 0.002186969 0.002299092 -0.009643875 -0.006937343 -0.017339380 -0.001745105 0.008680535 -0.005376002 0.004610451 0.001553127 -0.000135231 -0.004719085 -0.003646393 0.000046662 -0.007078105 0.012869783 0.000371343 -0.008591554 0.011841205 0.000014479 0.003080384 0.007844177 -0.002603592 0.002793869 -0.001803512 -0.002522631 0.001375473 -0.001168888 0.001114891 0.003434993 0.002782653 0.000672226 -0.000257410 0.001677361 0.005908374 -0.004571389 0.001478328 0.006058635 -0.002518334 -0.000444052 0.003455468 -0.000853799 -0.005623706 0.001437169 -0.000899541 -0.007276971 -0.004563100 -0.000353409 -0.002520779 0.000568486 0.003915642 -0.001817500 0.001460726 -0.004391638 0.002246990 -0.000692448 -0.005658921 0.002857921 -0.003593907 -0.001133899 -0.000136112 0.005119109 0.000680417 -0.000366373 0.004126084 -0.002614454 0.001299135 0.005870780 0.000758359 0.001625830 0.002775348 0.002765510 0.001927718 0.001894091 0.001033227 0.000782477 -0.000279009 0.002671119 0.001315687 -0.000413210 -0.002196468 -0.001966525 0.002371958 0.003086302 -0.005160276 -0.002532530 -0.000070953 -0.001831545 -0.000081850 -0.001561873 -0.000797977 -0.002426601 0.001645087 -0.000778960 0.002265753 0.003308443 -0.005034508 -0.000130127 0.001483375 0.001079586 0.022349481 0.006321509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.74502694337 -1244.74507732012 -0.000050376750 -1244.74507626131 0.000001058815 -1244.74507760100 -0.000001339687 -1244.74507770481 -0.000000103810 -1244.74507772617 -0.000000021364 -1244.74507772747 -0.000000001299 -1244.74507772763 -0.000000000158 -1244.74507772762 0.000000000002 -1244.74507773 9 1.238403912452e+03 -8.104922980255e+03 3.016572447706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752545 -14.034930 -13.992490 -13.984978 -9.952810 -9.939321 -9.939033 -9.936586 -9.934651 -9.933678 -9.931828 -9.930490 -9.920487 -9.912226 -9.907058 -9.906824 -9.904062 -9.903777 -9.902623 -9.902351 -9.902142 -9.901886 -9.901580 -9.900975 -9.900734 -9.900398 -9.900358 -9.899137 -9.899032 -9.895476 -0.925382 -0.877693 -0.844655 -0.840904 -0.792903 -0.770347 -0.756372 -0.716438 -0.694718 -0.692772 -0.685213 -0.682289 -0.667264 -0.663009 -0.644838 -0.638841 -0.615410 -0.588012 -0.581685 -0.574430 -0.550613 -0.544226 -0.522115 -0.521080 -0.515137 -0.500963 -0.490067 -0.478563 -0.463233 -0.454738 -0.442997 -0.436668 -0.428183 -0.424194 -0.420825 -0.414912 -0.411428 -0.408154 -0.401850 -0.398842 -0.386007 -0.381803 -0.379826 -0.377519 -0.374260 -0.371818 -0.370357 -0.367596 -0.362590 -0.353874 -0.350027 -0.348552 -0.343375 -0.339216 -0.330543 -0.326590 -0.320966 -0.314792 -0.311695 -0.308480 -0.298899 -0.295252 -0.294364 -0.288599 -0.285850 -0.261019 -0.251309 -0.233433 -0.225399 -0.220594 -0.218113 -0.207295 -0.198502 -0.180638 -0.165730 -0.161498 -0.078920 -0.044963 -0.043234 -0.033932 -0.022305 0.005777 0.027628 0.058041 0.061276 0.073689 0.079732 0.086696 0.087802 0.095929 0.099994 0.104274 0.105950 0.108458 0.114783 0.121137 0.124824 0.126640 0.126721 0.130495 0.132530 0.133308 0.134908 0.140069 0.142399 0.148959 0.150400 0.153070 0.155976 0.157314 0.163427 0.165808 0.175972 0.179213 0.180958 0.184213 0.185007 0.193186 0.197016 0.201993 0.205563 0.207227 0.207722 0.211957 0.215407 0.217692 0.222491 0.226977 0.229691 0.232706 0.233249 0.241373 0.247150 0.256463 0.264159 0.269299 0.274707 0.278663 0.281640 0.284785 0.291875 0.297600 0.301078 0.303575 0.309537 0.310337 0.313892 0.317131 0.318775 0.326188 0.330839 0.335505 0.338710 0.340040 0.342347 0.345250 0.346635 0.349905 0.351836 0.358358 0.362558 0.367645 0.368602 0.369939 0.373463 0.374336 0.379449 0.386905 0.388638 0.391658 0.397856 0.398799 0.400966 0.402699 0.404242 0.414396 0.415724 0.417721 0.422690 0.428495 0.432547 0.434405 0.437427 0.437833 0.441960 0.445863 0.455217 0.457155 0.458578 0.471396 0.477417 0.478067 0.488539 0.494108 0.502109 0.510607 0.514313 0.519237 0.528722 0.541968 0.553017 0.559202 0.562362 0.569387 0.574179 0.580661 0.591629 0.606248 0.616671 0.618286 0.631101 0.637707 0.645619 0.650598 0.657039 0.661048 0.667532 0.680596 0.684148 0.695072 0.710137 0.714696 0.731649 0.739386 0.753109 0.754521 0.768838 0.791752 0.819836 0.825654 0.836429 0.845851 0.877448 0.889170 0.890184 0.900400 0.904862 0.913525 0.922066 0.929629 0.931431 0.945374 0.952275 0.962131 0.974724 0.976878 0.988430 0.994193 0.995945 1.005528 1.011416 1.017280 1.031289 1.036921 1.046125 1.047739 1.056186 1.060477 1.078441 1.083466 1.090948 1.092512 1.102619 1.112362 1.121351 1.126981 1.131914 1.136074 1.150266 1.166355 1.179952 1.183633 1.191046 1.205513 1.224371 1.230985 1.234083 1.264591 1.272543 1.300392 1.303865 1.311350 1.332440 1.393832 1.406645 1.453918 1.467492 1.482299 1.488195 1.508167 1.545961 1.548090 1.556944 1.717873 22.290395 22.337013 22.460639 22.489455 22.516697 22.540503 22.547169 22.560497 22.562285 22.578370 22.591563 22.606760 22.608819 22.616769 22.642090 22.663272 22.678764 22.690661 22.694756 22.733793 22.746813 22.753546 22.757832 22.790197 22.807696 22.834181 31.541219 31.543261 31.580855 41.530249 29.118371 22.047380 22.048936 22.045515 15.957276 15.957781 15.957831 15.957191 15.958343 15.954457 15.958472 15.955607 15.957324 15.957027 15.954563 15.952113 15.951880 15.952006 15.951862 15.956051 15.953757 15.954461 15.954487 15.954707 15.956197 15.954288 15.954487 15.952935 15.954397 15.954470 2.387792 1.832486 1.830155 1.824753 1.555996 1.522882 1.535513 1.552875 1.586975 1.529970 1.490622 1.619102 1.633243 1.566931 1.677566 1.664022 1.623540 1.590818 1.541790 1.643574 1.447665 1.539927 1.527688 1.517928 1.478337 1.336472 1.308600 1.293725 1.131693 1.280551 1.202297 1.409192 1.354182 1.005063 1.390779 1.269504 1.358127 1.117720 1.188029 1.424419 1.324388 1.317534 1.250864 1.166395 0.996224 1.469325 1.392805 1.342356 1.290231 1.420899 1.360073 1.184358 1.184113 1.217560 1.198902 1.378463 1.364795 1.223186 1.336093 1.298547 1.450589 1.310617 1.385140 1.357897 1.474189 1.205293 2.020321 1.319209 1.138351 1.166572 1.192404 1.521889 2.205386 1.563795 1.668120 1.618401 1.541166 1.471179 1.429622 1.383485 1.466632 1.572765 1.666757 1.925997 1.455847 1.146229 1.269463 1.285836 1.469071 1.110130 1.239322 1.237084 1.225248 1.401841 1.563784 1.277488 1.276231 1.303237 1.379565 1.316868 0.979853 0.989037 1.255477 1.496601 1.359197 1.507694 1.278384 1.295169 1.181316 1.431016 1.491684 1.316084 1.404035 1.425161 1.225001 1.478192 1.419663 1.167882 1.407688 1.534189 1.344228 1.546062 1.510322 1.289307 1.412015 1.423641 1.370631 1.528350 1.442215 1.331278 1.204810 1.412015 1.711581 1.431425 1.657446 1.544378 1.765974 1.570328 1.562805 1.492127 1.612396 1.483429 1.430629 1.454705 1.773785 1.842649 1.579026 1.000938 1.960737 1.693182 1.566643 1.806518 1.700086 1.943591 1.517728 1.469302 1.691800 1.464427 1.817875 1.758448 1.876123 1.832599 1.721488 2.043983 1.903933 1.659716 1.758340 1.805205 1.983669 1.875311 1.685683 1.717678 1.862216 1.831536 1.826447 1.761850 1.923976 2.106143 1.714830 2.054558 1.775394 1.893862 2.244610 2.162803 2.188917 1.977238 2.121215 2.185691 1.867118 2.192503 1.989571 2.360885 1.881954 2.026102 1.728865 1.909664 1.860137 1.768334 2.091508 1.945856 2.004721 2.032843 2.048454 2.100094 2.373102 2.518202 1.944872 2.270442 2.323771 3.259965 2.905668 2.317374 2.194422 2.657726 2.279947 2.309507 2.235161 2.677729 2.508408 2.214711 2.526657 2.147541 2.447514 2.277608 2.309769 2.438607 2.364632 2.554381 2.607578 2.546114 2.641176 2.589099 2.459589 2.687669 2.727697 2.832486 2.869751 2.732956 2.853652 2.786973 2.908957 2.797585 2.830077 2.760451 2.852292 2.887320 2.770408 2.920465 2.841470 2.962416 2.730126 2.799108 2.931527 2.903899 2.521803 3.016904 2.876785 2.937008 2.899689 2.922048 2.568812 2.891487 2.815552 2.890323 2.740312 2.717263 2.605454 2.650512 2.578720 2.760545 2.636894 2.726142 2.723756 2.785487 2.863270 2.890131 2.704802 3.080983 2.703075 2.725542 2.866275 2.781620 2.780615 2.910851 2.839730 2.960334 3.084440 2.950465 3.565326 3.046880 3.972827 4.016137 3.502163 5.171743 57.410744 57.410869 57.407887 57.405106 57.391601 57.413740 57.411922 57.394541 57.411927 57.406306 57.405469 57.398597 57.402258 57.376180 57.408869 57.393564 57.404752 57.402113 57.401358 57.392561 57.396884 57.398400 57.403083 57.381244 57.385566 57.384724 80.069784 80.071881 80.067350 105.847233 1.238403912452D+03 PT9736S Sat Dec 9 16:08:42 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85942 0.94539 0.88291 1.18352 1.25437 0.99596 0.36436 0.42920 0.18804 1.15950 0.83074 0.83720 0.77716 1.12390 0.93452 0.92193 0.32297 0.13504 0.05098 1.15965 0.83040 0.87202 0.77607 0.96913 1.04973 0.92816 0.02455 0.20021 0.28906 1.15929 0.83097 0.82305 0.76017 0.93927 0.99095 1.10567 0.09153 0.15883 0.30884 1.17432 0.81386 0.72321 0.66884 0.87901 0.81586 0.91789 0.13773 0.03065 0.22160 1.17435 0.81361 0.75224 0.41240 0.93242 0.87736 0.79325 -0.10291 -0.01503 0.08289 1.17435 0.81366 0.75315 0.40503 0.92450 0.88337 0.79353 -0.05446 -0.08101 0.10393 1.17430 0.81369 0.75269 0.43868 0.91240 0.90463 0.81556 -0.02976 -0.10248 0.13958 1.17432 0.81368 0.75489 0.43242 0.92130 0.90004 0.80307 -0.07037 -0.02002 0.12928 1.17430 0.81415 0.73023 0.63778 0.95444 0.90347 0.78399 0.20187 0.08119 0.05565 1.17432 0.81415 0.73281 0.62147 0.86156 0.86292 0.91245 0.14227 0.04537 0.15918 1.17439 0.81413 0.74630 0.60520 0.83831 0.84522 0.91551 0.13852 0.08633 0.17258 1.17438 0.81413 0.74473 0.61117 0.97089 0.91203 0.71715 0.20881 0.12530 0.05476 1.17428 0.81385 0.74407 0.57389 0.93361 0.89656 0.82631 0.11283 0.22649 0.25199 1.17433 0.81396 0.75013 0.55931 0.92913 0.91655 0.79443 0.05173 0.22553 0.23932 1.17432 0.81398 0.74871 0.54368 0.92830 0.91209 0.79918 0.09682 0.16305 0.22414 1.17431 0.81399 0.74855 0.54460 0.92351 0.91351 0.80550 0.06130 0.20093 0.23672 1.17438 0.81395 0.76479 0.38225 0.84427 0.91655 0.82207 -0.05020 -0.06071 0.13409 1.17434 0.81401 0.74940 0.55734 0.92886 0.89503 0.80715 0.08146 0.17289 0.23093 1.17438 0.81412 0.75440 0.51150 0.93908 0.88997 0.79331 0.14884 0.02111 0.19731 1.17439 0.81410 0.75514 0.51859 0.92931 0.89853 0.79108 0.07323 0.08284 0.20367 1.17446 0.81397 0.77157 0.53990 0.92422 0.86099 0.78956 0.06664 0.23057 0.23921 1.17430 0.81396 0.75351 0.40750 0.90511 0.88837 0.83997 -0.13084 -0.16974 0.05224 1.17437 0.81396 0.75204 0.55869 0.93462 0.88224 0.80649 0.12007 0.15581 0.21798 1.17437 0.81392 0.75237 0.57651 0.93233 0.88945 0.79683 0.10056 0.18458 0.19275 1.17443 0.81403 0.77032 0.31437 0.83051 0.90344 0.83329 -0.11123 -0.08779 0.08225 1.17428 0.81405 0.74541 0.52806 0.92864 0.89165 0.83230 0.08495 0.15879 0.21207 1.17429 0.81404 0.74688 0.52472 0.93090 0.87909 0.83993 0.06858 0.14889 0.22458 1.17426 0.81434 0.73395 0.70395 0.91298 0.82315 0.94830 0.19776 0.12257 0.21000 1.17426 0.81435 0.73382 0.70463 0.91560 0.90449 0.86461 0.20063 0.17298 0.15810 0.50445 0.25084 0.50960 0.25914 0.51141 0.27271 0.51522 0.29233 0.51274 0.27966 0.51576 0.27150 0.51558 0.28962 0.51527 0.29166 0.51614 0.27359 0.51901 0.22893 0.51783 0.21331 0.51976 0.23428 0.52067 0.23427 0.51561 0.23102 0.51961 0.25154 0.51962 0.25275 0.51591 0.25449 0.51858 0.25131 0.51165 0.21477 0.52014 0.25724 0.51999 0.25446 0.51276 0.25897 0.51398 0.25195 0.51281 0.25970 0.51366 0.25082 0.51279 0.25884 0.51284 0.25988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235504 -0.093951 -0.099003 -0.168548 -0.382961 0.279421 0.283952 0.180711 0.161383 -0.337079 -0.326485 -0.336485 -0.333353 -0.553879 -0.454427 -0.404278 -0.422930 0.258563 -0.411415 -0.244020 -0.240859 -0.411082 0.465618 -0.416268 -0.413676 0.476393 -0.370201 -0.351907 -0.641267 -0.643470 0.244708 0.231260 0.215877 0.192452 0.207597 0.212742 0.194802 0.193065 0.210266 0.252061 0.268851 0.245958 0.245061 0.253372 0.228849 0.227626 0.229605 0.230113 0.273572 0.222619 0.225554 0.228279 0.234061 0.227491 0.235520 0.228362 0.227282 0.00000 -9.93932 -9.93903 -9.93659 -9.93465 -9.93368 -9.93183 -9.93049 -9.92049 -9.91223 -9.90706 -9.90682 -9.90406 -9.90378 -9.90262 -9.90235 -9.90214 -9.90189 -9.90158 -9.90098 -9.90073 -9.90040 -9.90036 -9.89914 -9.89903 -9.89548 -0.92538 -0.87769 -0.84465 -0.84090 -0.79290 -0.77035 -0.75637 -0.71644 -0.69472 -0.69277 -0.68521 -0.68229 -0.66726 -0.66301 -0.64484 -0.63884 -0.61541 -0.58801 -0.58169 -0.57443 -0.55061 -0.54423 -0.52211 -0.52108 -0.51514 -0.50096 -0.49007 -0.47856 -0.46323 -0.45474 -0.44300 -0.43667 -0.42818 -0.42419 -0.42083 -0.41491 -0.41143 -0.40815 -0.40185 -0.39884 -0.38601 -0.38180 -0.37983 -0.37752 -0.37426 -0.37182 -0.37036 -0.36760 -0.36259 -0.35387 -0.35003 -0.34855 -0.34338 -0.33922 -0.33054 -0.32659 -0.32097 -0.31479 -0.31169 -0.30848 -0.29890 -0.29525 -0.29436 -0.28860 -0.28585 -0.26102 -0.25131 -0.23343 -0.22540 -0.22059 -0.21811 -0.20730 -0.19850 -0.18064 -0.16573 -0.16150 -0.07892 -0.04496 -0.04323 -0.03393 -0.02231 0.00578 0.02763 0.05804 0.06128 0.07369 0.07973 0.08670 0.08780 0.09593 0.09999 0.10427 0.10595 0.10846 0.11478 0.12114 0.12482 0.12664 0.12672 0.13050 0.13253 0.13331 0.13491 0.14007 0.14240 0.14896 0.15040 0.15307 0.15598 0.15731 0.16343 0.16581 0.17597 0.17921 0.18096 0.18421 0.18501 0.19319 0.19702 0.20199 0.20556 0.20723 0.20772 0.21196 0.21541 0.21769 0.22249 0.22698 0.22969 0.23271 0.23325 0.24137 0.24715 0.25646 0.26416 0.26930 0.27471 0.27866 0.28164 0.28479 0.29187 0.29760 0.30108 0.30357 0.30954 0.31034 0.31389 0.31713 0.31877 0.32619 0.33084 0.33551 0.33871 0.34004 0.34235 0.34525 0.34663 0.34991 0.35184 0.35836 0.36256 0.36765 0.36860 0.36994 0.37346 0.37434 0.37945 0.38691 0.38864 0.39166 0.39786 0.39880 0.40097 0.40270 0.40424 0.41440 0.41572 0.41772 0.42269 0.42850 0.43255 0.43440 0.43743 0.43783 0.44196 0.44586 0.45522 0.45715 0.45858 0.47140 0.47742 0.47807 0.48854 0.49411 0.50211 0.51061 0.51431 0.51924 0.52872 0.54197 0.55302 0.55920 0.56236 0.56939 0.57418 0.58066 0.59163 0.60625 0.61667 0.61829 0.63110 0.63771 0.64562 0.65060 0.65704 0.66105 0.66753 0.68060 0.68415 0.69507 0.71014 0.71470 0.73165 0.73939 0.75311 0.75452 0.76884 0.79175 0.81984 0.82565 0.83643 0.84585 0.87745 0.88917 0.89018 0.90040 0.90486 0.91352 0.92207 0.92963 0.93143 0.94537 0.95228 0.96213 0.97472 0.97688 0.98843 0.99419 0.99595 1.00553 1.01142 1.01728 1.03129 1.03692 1.04613 1.04774 1.05619 1.06048 1.07844 1.08347 1.09095 1.09251 1.10262 1.11236 1.12135 1.12698 1.13191 1.13607 1.15027 1.16636 1.17995 1.18363 1.19105 1.20551 1.22437 1.23099 1.23408 1.26459 1.27254 1.30039 1.30387 1.31135 1.33244 1.39383 1.40664 1.45392 1.46749 1.48230 1.48820 1.50817 1.54596 1.54809 1.55694 1.71787 22.29040 22.33701 22.46064 22.48946 22.51670 22.54050 22.54717 22.56050 22.56229 22.57837 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0.24420 0.51325 0.23606 0.51608 0.25902 0.51618 0.25994 0.51457 0.26932 0.51560 0.26015 0.51142 0.21783 0.51793 0.24425 0.51785 0.24462 0.51055 0.25225 0.51054 0.25167 0.51326 0.26821 0.51056 0.25115 0.51063 0.25082 0.51325 0.26871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248593 -0.094679 -0.083881 -0.149654 -0.398110 0.296622 0.272580 0.176912 0.159931 -0.335967 -0.325083 -0.325695 -0.318992 -0.564893 -0.442033 -0.392796 -0.406608 0.217817 -0.387761 -0.242461 -0.234861 -0.400267 0.467778 -0.397759 -0.408246 0.408614 -0.363125 -0.337763 -0.645993 -0.646503 0.242984 0.231331 0.209629 0.188833 0.205539 0.213845 0.191605 0.189534 0.210210 0.252007 0.262564 0.239579 0.239474 0.250688 0.224896 0.223883 0.216101 0.224249 0.270748 0.237821 0.237539 0.237204 0.237788 0.218531 0.238292 0.238554 0.218040 0.00000 -2.08274917e+00 2.09792988e-01 -3.13262168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2938 0.5332 -0.7962 5.3799 -104.5453 -176.3284 -180.1090 -5.2402 2.8879 -8.1617 49.1156 -22.6675 -26.4481 -5.2402 2.8879 -8.1617 -522.3619 -102.4570 -12.8776 -10.5433 -7.5102 -16.1418 27.8990 5.7544 -24.7069 -40.5810 -16654.2635 -4435.2272 -626.1616 -331.4839 205.2789 -453.7483 -345.7987 -41.2154 -91.4163 -4287.2788 -4213.3731 -833.2777 0.6056 -18.4724 -37.6891 0 -1244.7450777 6.941E-9 3.72E-5 36.5162416,-16.8527357,-19.6635059,-3.895971,2.1470605,-6.0680083 C01 [X(C26H27N3O1)] -2.0827492 0.209793 -0.3132622 @ -0.000029638 0.000024275 0.000012133 -0.000030673 0.000052241 0.000085820 0.000144079 -0.000064278 0.000002284 -0.000008066 0.000001516 -0.000047917 0.000037631 -0.000098658 -0.000139298 -0.000073076 0.000010976 -0.000000941 -0.000035475 0.000001784 0.000040317 -0.000009190 -0.000052790 0.000032290 0.000006917 0.000010281 -0.000009006 0.000008065 0.000014214 -0.000093876 0.000067803 -0.000034568 0.000067373 0.000062619 -0.000028306 0.000040769 -0.000005181 0.000016093 -0.000074340 0.000105297 0.000067911 0.000001958 0.000032905 -0.000014018 0.000009537 0.000043953 0.000002554 0.000009629 0.000038059 -0.000001097 -0.000000648 -0.000170164 -0.000044244 0.000004103 0.000001874 0.000012391 -0.000007166 -0.000002783 0.000056308 -0.000019742 -0.000027623 -0.000040648 0.000012141 -0.000079522 0.000104559 0.000024183 0.000077891 0.000005899 0.000021897 -0.000032557 -0.000004364 -0.000008037 -0.000058259 -0.000010771 -0.000025045 -0.000086119 0.000008526 0.000056560 0.000047141 0.000014710 0.000013709 0.000059510 -0.000025845 0.000003717 -0.000046354 0.000004738 -0.000008322 -0.000018219 0.000024793 -0.000039619 -0.000000545 0.000051397 0.000040840 -0.000009782 -0.000008828 0.000003255 -0.000006790 0.000000604 0.000013944 -0.000019034 0.000001004 -0.000007010 -0.000013347 -0.000001498 -0.000006045 -0.000005461 -0.000008718 0.000005305 -0.000015191 -0.000001165 -0.000002399 -0.000005199 -0.000001786 0.000012131 -0.000008487 -0.000002943 -0.000003895 -0.000014855 -0.000005817 -0.000013511 -0.000006105 0.000001761 -0.000004353 0.000007787 0.000004096 -0.000008949 -0.000011229 -0.000001151 0.000003705 -0.000003683 -0.000000337 -0.000001322 0.000005710 -0.000018070 0.000005336 0.000009770 0.000007791 0.000000779 0.000008929 -0.000027170 -0.000021002 0.000000003 0.000003016 0.000003695 0.000004901 0.000001554 0.000003680 0.000007333 0.000000578 -0.000031303 -0.000004653 0.000011972 -0.000018452 0.000011262 0.000001882 -0.000001949 0.000006748 -0.000001416 0.000009755 0.000011302 -0.000007400 0.000011451 0.000012144 -0.000019896 0.000021426 0.000005696 0.000003250 0.000010368 0.000011934 0.000003107 0.000010057 370.29769999999974 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225645 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.29769999999974 0 1 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13213.inp" -scrdir="/scratch/" chk=000225645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225645 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000052 0.106576 0.022950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.2015777593 354 828 354 106 106 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 57 57 57 1.00e+00 60 F C26H27N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29769999999974 AuxInfo=1/0/N:29,30,21,20,17,15,24,25,19,27,28,16,10,11,12,13,14,22,23,18,26,9,8,7,6,5,3,4,2,1/E:(1,2)(7,8)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:57ONN2NCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s2;s2;s1s10;s1s11;s6;s7;s8;s9;s3s14;s16s18;s15;s17s20;s3;s22;s23;s23;s4;s24s26;s25s26;s4;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976421 0.0567390 0.0490529 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= 27495 NPrTT= 140367 LenC2= 20176 LenP2D= 60689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.29D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1244.37398358500 -1244.50105646930 -0.127072884294 -1244.69143236355 -0.190375894253 -1244.28357472552 0.407857638033 -1244.69630777573 -0.412733050216 -1244.74331150075 -0.047003725014 -1244.74455302972 -0.001241528969 -1244.74470939828 -0.000156368559 -1244.74471870336 -0.000009305085 -1244.74501896754 -0.000300264175 -1244.74504047254 -0.000021505004 -1244.74503029654 0.000010176004 -1244.74504268995 -0.000012393410 -1244.74504307795 -0.000000388000 -1244.74504308410 -0.000000006157 -1244.74504308455 -0.000000000449 -1244.74504308462 -0.000000000069 -1244.74504308467 -0.000000000054 -1244.74504308 18 1.238404076801e+03 -8.104922989351e+03 3.016572291706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 600000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 2.59D+03 3.78D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 3.90D+02 3.12D+00. 171 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.73D+00 1.21D-01. 171 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 7.23D-04 2.23D-03. 114 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 8.30D-08 2.36D-05. 14 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 8.53D-12 4.10D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 4.23D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 815 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 720.289 -53.274 303.998 3.161 -18.882 173.829 1250.506 -123.803 599.717 5.977 -60.404 306.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11516.700S Sat Dec 9 16:57:03 2017 -18.75255 -14.03494 -13.99250 -13.98498 -9.95281 -9.93932 -9.93903 -9.93659 -9.93465 -9.93368 -9.93182 -9.93049 -9.92048 -9.91222 -9.90706 -9.90682 -9.90406 -9.90378 -9.90263 -9.90235 -9.90215 -9.90189 -9.90158 -9.90098 -9.90073 -9.90040 -9.90036 -9.89913 -9.89903 -9.89548 -0.92538 -0.87769 -0.84466 -0.84091 -0.79291 -0.77035 -0.75638 -0.71644 -0.69472 -0.69277 -0.68521 -0.68229 -0.66726 -0.66301 -0.64484 -0.63884 -0.61541 -0.58801 -0.58168 -0.57443 -0.55061 -0.54423 -0.52212 -0.52108 -0.51514 -0.50096 -0.49007 -0.47856 -0.46323 -0.45474 -0.44299 -0.43667 -0.42818 -0.42420 -0.42083 -0.41491 -0.41143 -0.40815 -0.40185 -0.39884 -0.38601 -0.38180 -0.37983 -0.37752 -0.37426 -0.37182 -0.37036 -0.36760 -0.36259 -0.35387 -0.35003 -0.34855 -0.34337 -0.33922 -0.33054 -0.32659 -0.32097 -0.31479 -0.31170 -0.30848 -0.29890 -0.29525 -0.29437 -0.28860 -0.28585 -0.26102 -0.25131 -0.23343 -0.22540 -0.22059 -0.21811 -0.20730 -0.19850 -0.18064 -0.16574 -0.16151 -0.07892 -0.04496 -0.04323 -0.03394 -0.02231 0.00578 0.02763 0.05805 0.06127 0.07369 0.07974 0.08670 0.08780 0.09592 0.10000 0.10427 0.10595 0.10846 0.11478 0.12114 0.12482 0.12663 0.12671 0.13050 0.13250 0.13327 0.13491 0.14007 0.14240 0.14896 0.15040 0.15307 0.15598 0.15731 0.16343 0.16581 0.17598 0.17922 0.18096 0.18422 0.18501 0.19319 0.19702 0.20199 0.20556 0.20722 0.20772 0.21195 0.21541 0.21769 0.22249 0.22698 0.22969 0.23271 0.23325 0.24137 0.24715 0.25647 0.26416 0.26930 0.27471 0.27866 0.28164 0.28479 0.29187 0.29759 0.30107 0.30358 0.30953 0.31034 0.31391 0.31719 0.31878 0.32619 0.33084 0.33551 0.33872 0.34004 0.34236 0.34525 0.34663 0.34990 0.35184 0.35836 0.36256 0.36764 0.36860 0.36994 0.37347 0.37434 0.37944 0.38692 0.38864 0.39166 0.39784 0.39881 0.40097 0.40271 0.40425 0.41439 0.41574 0.41771 0.42270 0.42851 0.43255 0.43442 0.43743 0.43784 0.44196 0.44590 0.45523 0.45716 0.45860 0.47139 0.47743 0.47807 0.48855 0.49411 0.50212 0.51061 0.51432 0.51923 0.52873 0.54196 0.55303 0.55920 0.56238 0.56939 0.57416 0.58066 0.59165 0.60625 0.61668 0.61829 0.63110 0.63770 0.64561 0.65061 0.65705 0.66103 0.66754 0.68060 0.68415 0.69507 0.71014 0.71470 0.73166 0.73940 0.75313 0.75452 0.76885 0.79177 0.81984 0.82565 0.83643 0.84586 0.87744 0.88917 0.89019 0.90042 0.90487 0.91353 0.92208 0.92963 0.93144 0.94538 0.95227 0.96212 0.97472 0.97687 0.98843 0.99419 0.99595 1.00554 1.01142 1.01728 1.03129 1.03693 1.04610 1.04777 1.05619 1.06048 1.07845 1.08347 1.09096 1.09252 1.10263 1.11236 1.12136 1.12698 1.13191 1.13607 1.15028 1.16635 1.17996 1.18362 1.19105 1.20551 1.22438 1.23098 1.23409 1.26458 1.27256 1.30039 1.30387 1.31135 1.33243 1.39383 1.40664 1.45392 1.46750 1.48230 1.48817 1.50818 1.54595 1.54809 1.55693 1.71787 22.29039 22.33701 22.46064 22.48946 22.51670 22.54050 22.54717 22.56050 22.56229 22.57837 22.59156 22.60676 22.60882 22.61677 22.64209 22.66328 22.67876 22.69066 22.69476 22.73379 22.74681 22.75354 22.75783 22.79019 22.80770 22.83418 31.54121 31.54325 31.58086 41.53025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248618 -0.094595 -0.083900 -0.149611 -0.398430 0.296844 0.272678 0.177125 0.159893 -0.335982 -0.325014 -0.325614 -0.319039 -0.565162 -0.442080 -0.392818 -0.406591 0.217863 -0.387801 -0.242459 -0.234822 -0.400219 0.467778 -0.397788 -0.408241 0.408580 -0.363027 -0.337801 -0.645989 -0.646544 0.243015 0.231321 0.209594 0.188792 0.205521 0.213831 0.191586 0.189553 0.210209 0.252021 0.262604 0.239573 0.239466 0.250699 0.224910 0.223869 0.216099 0.224258 0.270736 0.237798 0.237544 0.237195 0.237772 0.218537 0.238290 0.238551 0.218043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.248618 -0.094595 -0.083900 -0.149611 -0.155415 0.296844 0.272678 0.177125 0.159893 0.104932 0.069299 0.079802 0.080724 -0.313141 -0.179476 -0.153246 -0.167125 0.217863 -0.137103 -0.017549 -0.010953 -0.184120 0.467778 -0.173530 -0.137505 0.408580 -0.125230 -0.100257 0.047515 0.048340 0.00000 -2.07641893e+00 2.63883343e-01 -3.14561774e-01 7.20288793e+02 -5.32739841e+01 3.03997873e+02 3.16086510e+00 -1.88824678e+01 1.73828926e+02 -6.0906 -0.4833 -0.0009 -0.0005 0.0011 4.6878 17.6347 23.4619 26.0870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5304 23.4434 26.0050 44.3626 49.1843 65.4576 66.7049 74.6822 90.9383 116.6092 123.0422 134.8144 149.2722 167.9262 183.5410 204.2087 214.5903 218.0135 238.6215 251.1131 258.2912 283.0187 306.9764 314.4940 348.7444 364.0495 388.3902 393.0501 420.4478 424.2105 427.7620 446.2660 456.4664 467.8203 480.4313 487.5019 519.6255 530.6459 531.1049 545.9255 584.7548 606.8853 614.2148 632.1396 642.2591 682.7319 710.9372 716.5165 735.5647 741.5470 746.9362 771.7595 786.0874 801.1697 808.2228 813.9725 829.5694 839.2005 842.5187 849.6982 851.8840 879.9143 889.4676 920.0247 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