Gaussian 09 GINC-KIMIK2020 CBGUSER 000127659 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:19,17,14,12,15,10,9,20,16,5,7,4,21,11,8,18,13,6,3,2,1/CRV:8.3,9.3,13.3,19.1/rA:45OOO1CCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s7s9;s2s6;s4;s1s8;s5;s11s12;s8;s14s16;s1s13;s6;s16;s3s18s20;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9173.inp" -scrdir="/scratch/" chk=000127659.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127659 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 13 18 11 45 21 5 6 12 22 7 14 23 9 11 19 8 10 24 13 16 25 10 26 27 28 29 15 30 15 31 32 18 33 17 34 35 36 37 17 20 38 39 21 40 41 42 43 21 44 1.4394 1.4354 1.4145 0.9723 1.2245 1.5294 1.5406 1.5265 1.1031 1.5669 1.5347 1.0974 1.5323 1.5409 1.5501 1.5642 1.5535 1.1012 1.5116 1.5281 1.0992 1.5401 1.098 1.0967 1.0961 1.0947 1.541 1.0974 1.5397 1.0947 1.0956 1.4993 1.0774 1.5249 1.0961 1.0977 1.0958 1.0958 1.5064 1.3432 1.0971 1.0965 1.4704 1.0838 1.093 1.0946 1.0964 1.4791 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 9 9 11 5 5 5 8 8 10 7 7 7 13 13 16 6 6 6 10 10 26 7 7 7 9 9 28 2 2 2 6 6 15 4 4 4 15 15 31 1 1 8 8 18 5 5 5 17 17 34 11 11 11 12 12 36 8 8 17 14 14 14 16 16 38 1 1 13 13 21 6 6 6 41 41 42 16 16 21 3 3 18 2 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 45 6 12 22 12 22 22 7 14 23 14 23 23 9 11 19 11 19 19 8 10 24 10 24 24 13 16 25 16 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 15 30 15 30 30 15 31 32 31 32 32 8 33 18 33 33 17 34 35 34 35 35 12 36 37 36 37 37 17 20 20 16 38 39 38 39 39 21 40 21 40 40 41 42 43 42 43 43 21 44 44 18 20 20 107.4647 112.4198 119.3428 106.6465 103.4525 108.5145 105.9551 108.9419 111.8615 109.4008 111.1247 108.5821 106.852 107.9921 99.3458 114.8224 114.8107 109.3784 110.3262 110.2084 110.8618 107.9237 113.5928 107.6195 106.3568 112.6914 108.3946 107.7663 113.772 106.4481 107.4664 111.8326 109.9493 110.6915 108.3313 109.6184 106.2355 113.9326 109.578 110.1784 109.9625 106.4783 106.4093 113.0287 111.7716 107.9212 103.9986 110.5796 109.5064 104.0263 112.0056 111.5264 111.2836 110.3894 107.6422 114.2192 114.6909 120.2751 116.0852 119.4236 110.9253 110.2465 110.0674 108.7033 109.8626 106.944 106.2111 112.1358 110.0128 110.8072 110.8424 106.8869 114.9791 124.8722 120.133 110.2508 110.0535 109.0706 109.0792 111.7121 106.607 113.0568 117.4404 120.8428 117.1088 116.5864 112.8008 112.4708 110.5686 106.8873 106.7191 107.0415 122.6865 121.2697 116.0437 120.9775 121.6109 117.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 45 45 45 6 6 6 12 12 12 22 22 22 5 5 5 12 12 12 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 11 11 11 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 6 6 6 26 26 26 27 27 27 2 2 2 6 6 6 30 30 30 4 4 4 31 31 31 32 32 32 8 8 33 33 5 5 5 34 34 34 35 35 35 8 8 8 20 20 20 8 8 17 17 1 1 13 13 40 40 16 16 44 44 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 15 30 7 14 23 7 14 23 7 14 23 9 11 19 9 11 19 9 11 19 15 31 32 15 31 32 15 31 32 8 10 24 8 10 24 8 10 24 17 34 35 17 34 35 17 34 35 10 26 27 10 26 27 10 26 27 2 15 30 2 15 30 2 15 30 41 42 43 41 42 43 41 42 43 13 16 25 13 16 25 13 16 25 9 28 29 9 28 29 9 28 29 1 18 33 1 18 33 1 18 33 17 20 17 20 17 20 7 28 29 7 28 29 7 28 29 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 21 40 21 40 16 38 39 16 38 39 16 38 39 14 38 39 14 38 39 21 44 21 44 3 20 3 20 3 20 3 18 3 18 174.5498 57.6262 -62.8421 61.0547 -175.698 -57.5036 -177.5706 -54.3234 63.871 -57.7545 65.4928 -176.3128 -62.4035 177.5581 59.9129 167.5248 47.4864 -70.1588 55.3045 -64.7339 177.6208 -160.5226 79.1792 -41.5384 -34.7666 -155.0648 84.2176 79.3109 -40.9873 -161.7049 -179.4895 -52.8564 63.2484 56.8243 -176.5426 -60.4377 -60.419 66.2141 -177.6811 -178.8867 60.6521 -57.0873 -56.8828 -177.3441 64.9166 61.4103 -59.0509 -176.7903 56.0275 -64.3608 178.5721 165.7973 45.409 -71.6582 -69.573 170.0387 52.9716 -163.2234 -41.8019 75.6625 81.8816 -156.6968 -39.2325 -42.2479 79.1737 -163.362 -60.6224 60.367 179.9674 60.9419 -178.0687 -58.4683 -171.8543 -50.8649 68.7355 178.7128 -54.4536 61.5676 53.6238 -179.5426 -63.5214 -63.8366 62.997 179.0182 49.9289 -73.7325 169.5149 174.6672 51.0058 -65.7468 -67.1416 169.1971 52.4445 -173.782 119.9249 -36.8784 62.306 -3.987 -160.7904 -55.8586 -122.1516 81.045 56.2722 -122.2833 -177.5206 3.9239 -59.9432 121.5013 -52.2609 71.192 -173.9183 69.0672 -167.4798 -52.5901 -175.4155 -51.9625 62.9272 143.6634 22.4895 -96.3209 21.4075 -99.7664 141.4232 -96.7983 142.0277 23.2174 8.1112 130.1346 -111.3638 128.8949 -109.0817 9.4199 -111.6469 10.3765 128.8781 1.6377 -151.3971 157.6741 4.6393 55.3851 -64.9841 178.3933 176.7576 56.3884 -60.2342 -66.5341 173.0967 56.474 -56.9143 64.039 -178.3649 121.7155 -117.3312 0.2649 -1.1724 178.9861 -179.6584 0.5 114.5105 -64.9051 -179.2891 1.2952 -26.1202 154.4641 178.9957 -1.5925 -1.155 178.2567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13659 LenP2D= 44275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00247 0.00318 0.00463 0.00539 0.00620 0.00825 0.01094 0.01318 0.01358 0.01492 0.01658 0.01864 0.02029 0.02138 0.02324 0.02428 0.02697 0.02765 0.03190 0.03543 0.03564 0.03659 0.03866 0.03926 0.04116 0.04296 0.04418 0.04555 0.04597 0.04699 0.04827 0.04869 0.04927 0.05041 0.05231 0.05232 0.05327 0.05431 0.05561 0.05603 0.05658 0.05831 0.06112 0.06151 0.06331 0.06955 0.07137 0.07160 0.07244 0.07832 0.08147 0.08200 0.08354 0.08438 0.08974 0.10031 0.10974 0.11077 0.11821 0.12276 0.13528 0.13849 0.14031 0.14832 0.15051 0.15615 0.15989 0.16020 0.16039 0.16173 0.16596 0.16656 0.17378 0.17948 0.18497 0.19135 0.20069 0.21457 0.21972 0.23297 0.23681 0.25254 0.25538 0.26229 0.26818 0.27017 0.27181 0.27575 0.27686 0.28440 0.28731 0.28984 0.29035 0.29195 0.29268 0.29696 0.30224 0.30817 0.30847 0.33380 0.33572 0.33780 0.33921 0.33942 0.33979 0.33997 0.34040 0.34064 0.34084 0.34098 0.34117 0.34148 0.34167 0.34184 0.34232 0.34275 0.34316 0.34360 0.34508 0.35259 0.35340 0.35750 0.36077 0.37005 0.44518 0.53144 0.55372 0.93530 RFO step: Lambda=-1.38381598D-06. 1 2 3 0.00159052 0.00000247 0.00000000 0.00000382 0.00000332 0.00000332 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 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 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.84696 2.87724 2.77507 1.86990 2.40097 2.91085 2.94972 2.93509 2.10789 2.96128 2.92039 2.10186 2.92016 2.93177 2.93191 2.97919 2.93938 2.10294 2.87760 2.87933 2.10411 2.93746 2.09877 2.09114 2.09541 2.09088 2.95739 2.10523 2.96551 2.08688 2.09085 2.84720 2.07070 2.94001 2.09065 2.09608 2.08939 2.08879 2.85823 2.59007 2.09779 2.08744 2.84715 2.07158 2.08542 2.08653 2.08423 2.78152 2.07266 1.90379 1.96818 2.08916 1.85573 1.82006 1.85350 1.86280 1.89432 1.95848 1.90078 1.94202 1.88562 1.88091 1.88939 1.73007 1.98616 2.01322 1.93130 1.90773 1.90460 1.95437 1.86983 1.96928 1.87813 1.88332 1.99592 1.89376 1.85062 1.98012 1.85679 1.87832 1.94742 1.90240 1.93166 1.90105 1.91401 1.86518 1.97629 1.90737 1.91903 1.91883 1.88186 1.85656 1.93428 1.99326 1.90676 1.82303 1.89229 1.91073 1.81239 1.95322 1.93571 1.95765 1.93757 1.86877 2.00957 1.96018 2.11659 2.03651 2.05077 1.95224 1.91932 1.90921 1.90806 1.90375 1.86934 1.84528 1.89729 1.95125 1.93853 1.95430 1.87733 1.99348 2.15512 2.13022 1.91724 1.89465 1.92910 1.91044 1.93624 1.87519 2.00532 1.99616 2.07612 2.10752 2.01655 1.95721 1.95812 1.90481 1.87769 1.89101 1.87196 2.15747 2.10305 2.02179 2.09955 2.14585 2.03765 -3.12591 1.10426 -1.04196 1.04325 -3.08653 -1.00561 -3.08988 -0.93648 1.14444 -0.98110 1.17230 -3.02997 -1.07018 3.10752 1.08469 2.91965 0.81416 -1.20867 0.95551 -1.14998 3.11037 -2.78477 1.38319 -0.70246 -0.56428 -2.67951 1.51803 1.39317 -0.72206 -2.80771 -3.12416 -0.93118 1.13045 0.99577 -3.09443 -1.03281 -1.06564 1.12734 -3.09422 -3.08549 1.07410 -0.97429 -0.95909 -3.08268 1.15211 1.10517 -1.01843 -3.06682 0.97202 -1.12815 3.10857 2.89086 0.79069 -1.25578 -1.21558 2.96743 0.92097 -2.90225 -0.74785 1.28831 1.36881 -2.75998 -0.72382 -0.82015 1.33425 -2.91277 -1.19542 0.92014 2.99234 0.93648 3.05203 -1.15895 -3.11117 -0.99561 1.07659 3.04575 -1.00779 1.00561 0.86141 3.09106 -1.17873 -1.21417 1.01548 3.02888 0.89491 -1.25038 3.00112 3.05196 0.90667 -1.12501 -1.15867 2.97923 0.94754 -3.09402 1.97320 -0.74056 1.00434 -0.21162 -2.92538 -1.05743 -2.27339 1.29603 1.04139 -2.00160 -3.00319 0.23701 -0.95391 2.28629 -0.92078 1.21816 -3.04793 1.18018 -2.96407 -0.94697 -3.06743 -0.92849 1.08861 2.53464 0.45214 -1.61764 0.41887 -1.66363 2.54977 -1.60448 2.59621 0.52642 0.08913 2.14419 -2.03981 2.20138 -2.02674 0.07244 -1.99190 0.06315 2.16234 -0.00452 -2.70085 2.70590 0.00956 0.92496 -1.16344 3.06725 3.05503 0.96663 -1.08587 -1.18940 3.00539 0.95289 -0.99108 1.08766 -3.12914 2.05348 -2.15097 -0.08458 -0.02998 3.06474 -3.06544 0.02928 2.19295 -0.96551 -2.90918 0.21555 -0.19028 2.93446 2.91779 -0.20646 -0.17894 2.98000 -0.00011 -0.00020 0.00013 0.00013 0.00046 -0.00003 0.00003 0.00010 0.00008 -0.00005 0.00003 0.00009 -0.00006 0.00008 0.00002 0.00010 0.00000 0.00004 0.00002 -0.00001 0.00004 0.00002 0.00005 0.00000 0.00005 -0.00001 0.00016 0.00006 0.00005 0.00001 0.00004 -0.00004 0.00009 0.00013 0.00001 0.00004 0.00002 0.00000 0.00001 0.00015 0.00004 0.00000 0.00029 0.00005 0.00006 -0.00002 0.00002 -0.00013 0.00006 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00014 -0.00006 0.00008 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00007 -0.00001 -0.00004 0.00012 -0.00009 -0.00006 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00011 -0.00004 -0.00006 0.00000 0.00007 -0.00008 0.00007 0.00005 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 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-0.00008 0.00026 0.00003 0.00027 -0.00051 0.00012 -0.00003 -0.00011 0.00026 0.00032 -0.00036 0.00018 0.00026 0.00046 -0.00016 -0.00039 0.00015 0.00021 -0.00043 0.00006 -0.00013 0.00013 0.00094 0.00025 0.00008 -0.00053 0.00004 -0.00012 0.00002 -0.00001 0.00007 -0.00004 0.00009 -0.00005 -0.00014 -0.00007 0.00012 0.00001 0.00011 0.00000 -0.00034 0.00021 -0.00060 -0.00022 0.00018 0.00021 0.00016 0.00029 0.00066 0.00038 -0.00014 0.00033 -0.00056 -0.00017 -0.00010 -0.00003 0.00028 0.00021 -0.00017 0.00035 -0.00003 -0.00030 0.00007 0.00020 -0.00029 0.00581 0.00536 0.00555 -0.00076 -0.00042 -0.00063 -0.00109 -0.00075 -0.00095 -0.00047 -0.00013 -0.00034 -0.00040 -0.00066 -0.00116 -0.00012 -0.00037 -0.00087 -0.00039 -0.00064 -0.00114 -0.00092 -0.00119 -0.00120 -0.00120 -0.00147 -0.00149 -0.00144 -0.00171 -0.00173 0.00027 0.00046 0.00054 0.00007 0.00026 0.00034 0.00015 0.00034 0.00042 -0.00063 -0.00066 -0.00077 -0.00028 -0.00030 -0.00042 -0.00040 -0.00043 -0.00054 0.00175 0.00169 0.00131 0.00216 0.00210 0.00172 0.00255 0.00249 0.00211 0.00135 0.00165 0.00135 0.00131 0.00161 0.00131 0.00125 0.00155 0.00126 0.00295 0.00311 0.00281 0.00220 0.00237 0.00207 0.00246 0.00262 0.00232 0.00012 -0.00025 -0.00016 0.00008 -0.00029 -0.00020 -0.00008 -0.00045 -0.00037 0.00076 0.00116 0.00072 0.00064 0.00105 0.00061 0.00071 0.00112 0.00068 -0.00184 -0.00200 -0.00095 -0.00132 -0.00149 -0.00044 -0.00181 -0.00198 -0.00092 0.00107 0.00256 0.00079 0.00228 0.00128 0.00277 -0.00181 -0.00210 -0.00163 -0.00181 -0.00210 -0.00163 -0.00133 -0.00161 -0.00115 -0.00255 -0.00260 -0.00261 -0.00252 -0.00256 -0.00257 -0.00239 -0.00243 -0.00244 0.00221 0.00207 0.00231 0.00258 0.00245 0.00269 0.00270 0.00256 0.00280 0.00020 0.00127 -0.00099 0.00008 0.00043 0.00066 0.00034 0.00042 0.00066 0.00033 0.00054 0.00078 0.00046 -0.00106 -0.00157 -0.00099 -0.00256 -0.00307 -0.00249 -0.00175 -0.00107 -0.00013 0.00055 0.00198 0.00039 0.00204 0.00045 0.00124 -0.00035 -0.00135 0.00028 -0.00201 -0.00037 2.84599 2.87610 2.77512 1.87007 2.40126 2.91087 2.94952 2.93540 2.10810 2.96119 2.92048 2.10205 2.92001 2.93212 2.93195 2.97966 2.93939 2.10302 2.87767 2.87933 2.10413 2.93742 2.09888 2.09115 2.09552 2.09086 2.95789 2.10541 2.96550 2.08689 2.09098 2.84715 2.07091 2.94043 2.09069 2.09617 2.08944 2.08881 2.85829 2.59024 2.09783 2.08744 2.84784 2.07172 2.08558 2.08650 2.08428 2.78141 2.07280 1.90395 1.96810 2.08904 1.85593 1.81996 1.85319 1.86319 1.89452 1.95843 1.90066 1.94220 1.88548 1.88083 1.88918 1.73046 1.98578 2.01335 1.93104 1.90811 1.90433 1.95440 1.86982 1.96956 1.87802 1.88337 1.99599 1.89340 1.85046 1.98002 1.85707 1.87860 1.94682 1.90256 1.93158 1.90130 1.91404 1.86545 1.97578 1.90749 1.91901 1.91872 1.88212 1.85688 1.93392 1.99344 1.90702 1.82349 1.89213 1.91033 1.81254 1.95343 1.93528 1.95771 1.93743 1.86890 2.01051 1.96042 2.11667 2.03597 2.05081 1.95212 1.91934 1.90920 1.90813 1.90371 1.86943 1.84523 1.89715 1.95118 1.93865 1.95431 1.87744 1.99348 2.15478 2.13043 1.91664 1.89443 1.92928 1.91065 1.93639 1.87548 2.00598 1.99654 2.07598 2.10785 2.01599 1.95703 1.95802 1.90478 1.87797 1.89122 1.87179 2.15782 2.10302 2.02149 2.09962 2.14605 2.03736 -3.12010 1.10962 -1.03640 1.04249 -3.08696 -1.00624 -3.09097 -0.93723 1.14349 -0.98158 1.17216 -3.03031 -1.07058 3.10686 1.08353 2.91954 0.81379 -1.20954 0.95513 -1.15062 3.10923 -2.78569 1.38200 -0.70367 -0.56548 -2.68098 1.51654 1.39173 -0.72377 -2.80943 -3.12389 -0.93071 1.13098 0.99584 -3.09417 -1.03247 -1.06549 1.12769 -3.09380 -3.08612 1.07344 -0.97506 -0.95936 -3.08299 1.15170 1.10476 -1.01886 -3.06736 0.97377 -1.12645 3.10988 2.89301 0.79279 -1.25405 -1.21304 2.96993 0.92308 -2.90090 -0.74620 1.28966 1.37011 -2.75837 -0.72251 -0.81890 1.33581 -2.91152 -1.19247 0.92325 2.99515 0.93868 3.05440 -1.15688 -3.10871 -0.99299 1.07891 3.04587 -1.00804 1.00544 0.86149 3.09077 -1.17893 -1.21425 1.01503 3.02851 0.89566 -1.24922 3.00184 3.05260 0.90772 -1.12440 -1.15795 2.98035 0.94823 -3.09586 1.97120 -0.74151 1.00302 -0.21311 -2.92582 -1.05924 -2.27537 1.29511 1.04245 -1.99904 -3.00239 0.23930 -0.95263 2.28906 -0.92259 1.21606 -3.04956 1.17837 -2.96617 -0.94860 -3.06876 -0.93010 1.08746 2.53209 0.44954 -1.62025 0.41635 -1.66619 2.54720 -1.60687 2.59377 0.52398 0.09134 2.14626 -2.03750 2.20397 -2.02430 0.07513 -1.98921 0.06571 2.16514 -0.00431 -2.69958 2.70491 0.00964 0.92539 -1.16278 3.06759 3.05545 0.96728 -1.08554 -1.18885 3.00617 0.95334 -0.99214 1.08609 -3.13013 2.05092 -2.15403 -0.08707 -0.03173 3.06368 -3.06557 0.02983 2.19493 -0.96511 -2.90715 0.21600 -0.18904 2.93411 2.91643 -0.20618 -0.18095 2.97963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000049 0.008311 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.318616e-06 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 13 18 11 45 21 5 6 12 22 7 14 23 9 11 19 8 10 24 13 16 25 10 26 27 28 29 15 30 15 31 32 18 33 17 34 35 36 37 17 20 38 39 21 40 41 42 43 21 44 1.5065 1.5226 1.4685 0.9895 1.2705 1.5404 1.5609 1.5532 1.1154 1.567 1.5454 1.1123 1.5453 1.5514 1.5515 1.5765 1.5555 1.1128 1.5228 1.5237 1.1134 1.5544 1.1106 1.1066 1.1088 1.1064 1.565 1.114 1.5693 1.1043 1.1064 1.5067 1.0958 1.5558 1.1063 1.1092 1.1057 1.1053 1.5125 1.3706 1.1101 1.1046 1.5066 1.0962 1.1036 1.1041 1.1029 1.4719 1.0968 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 9 9 11 5 5 5 8 8 10 7 7 7 13 13 16 6 6 6 10 10 26 7 7 7 9 9 28 2 2 2 6 6 15 4 4 4 15 15 31 1 1 8 8 18 5 5 5 17 17 34 11 11 11 12 12 36 8 8 17 14 14 14 16 16 38 1 1 13 13 21 6 6 6 41 41 42 16 16 21 3 3 18 2 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 45 6 12 22 12 22 22 7 14 23 14 23 23 9 11 19 11 19 19 8 10 24 10 24 24 13 16 25 16 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 15 30 15 30 30 15 31 32 31 32 32 8 33 18 33 33 17 34 35 34 35 35 12 36 37 36 37 37 17 20 20 16 38 39 38 39 39 21 40 21 40 40 41 42 43 42 43 43 21 44 44 18 20 20 109.0792 112.7684 119.6999 106.3254 104.2819 106.1975 106.7308 108.5368 112.2126 108.9065 111.2696 108.0383 107.768 108.254 99.1258 113.7986 115.3491 110.6555 109.305 109.1255 111.9769 107.1331 112.8314 107.6087 107.9062 114.3579 108.5042 106.0327 113.4524 106.386 107.6195 111.579 108.9993 110.676 108.9219 109.6648 106.867 113.2333 109.2843 109.9526 109.9408 107.8226 106.3733 110.8261 114.2054 109.2496 104.4517 108.4205 109.4766 103.8423 111.9114 110.9079 112.1653 111.0145 107.0727 115.1396 112.3099 121.2715 116.6834 117.5003 111.8553 109.9688 109.3894 109.3237 109.0767 107.1054 105.7266 108.7067 111.7981 111.0696 111.9732 107.5628 114.2178 123.4795 122.0526 109.8497 108.5556 110.5293 109.4604 110.9383 107.4405 114.8964 114.3716 118.9528 120.7523 115.5395 112.1398 112.1918 109.1373 107.5838 108.347 107.2554 123.6139 120.4959 115.84 120.2955 122.948 116.749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 45 45 45 6 6 6 12 12 12 22 22 22 5 5 5 12 12 12 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 11 11 11 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 6 6 6 26 26 26 27 27 27 2 2 2 6 6 6 30 30 30 4 4 4 31 31 31 32 32 32 8 8 33 33 5 5 5 34 34 34 35 35 35 8 8 8 20 20 20 8 8 17 17 1 1 13 13 40 40 16 16 44 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 6 15 30 7 14 23 7 14 23 7 14 23 9 11 19 9 11 19 9 11 19 15 31 32 15 31 32 15 31 32 8 10 24 8 10 24 8 10 24 17 34 35 17 34 35 17 34 35 10 26 27 10 26 27 10 26 27 2 15 30 2 15 30 2 15 30 41 42 43 41 42 43 41 42 43 13 16 25 13 16 25 13 16 25 9 28 29 9 28 29 9 28 29 1 18 33 1 18 33 1 18 33 17 20 17 20 17 20 7 28 29 7 28 29 7 28 29 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 21 40 21 40 16 38 39 16 38 39 16 38 39 14 38 39 14 38 39 21 44 21 44 3 20 3 20 3 20 3 18 3 -179.1016 63.2695 -59.6998 59.7739 -176.8453 -57.6175 -177.0371 -53.6564 65.5715 -56.2131 67.1677 -173.6045 -61.3166 178.0475 62.1479 167.2838 46.6479 -69.2517 54.7468 -65.8891 178.2113 -159.5557 79.2507 -40.2483 -32.3309 -153.5245 86.9765 79.8227 -41.3709 -160.8699 -179.0013 -53.3525 64.7698 57.0533 -177.2979 -59.1756 -61.0567 64.5921 -177.2857 -176.7854 61.5414 -55.8227 -54.9516 -176.6248 66.0112 63.3214 -58.3518 -175.7158 55.6927 -64.638 178.1081 165.6338 45.3031 -71.9508 -69.6478 170.0215 52.7676 -166.2866 -42.8484 73.8148 78.4269 -158.1349 -41.4717 -46.991 76.4472 -166.8896 -68.4923 52.7201 171.4485 53.6561 174.8685 -66.4031 -178.2569 -57.0445 61.6839 174.5085 -57.742 57.617 49.3553 177.1049 -67.5362 -69.5666 58.183 173.5419 51.2745 -71.6417 171.9515 174.8645 51.9483 -64.4585 -66.3867 170.6972 54.2903 -177.2742 113.0562 -42.4308 57.5447 -12.1249 -167.6118 -60.5861 -130.2557 74.2573 59.667 -114.6832 -172.0699 13.5799 -54.6553 130.9945 -52.7568 69.7954 -174.6335 67.6193 -169.8284 -54.2574 -175.7506 -53.1984 62.3726 145.2241 25.9057 -92.6842 23.9995 -95.3189 146.0912 -91.93 148.7517 30.1618 5.1068 122.8529 -116.8725 126.1301 -116.1239 4.1507 -114.1277 3.6183 123.893 -0.2588 -154.7475 155.0368 0.548 52.9965 -66.6601 175.7404 175.0403 55.3837 -62.2158 -68.1474 172.196 54.5964 -56.7845 62.3184 -179.2865 117.6558 -123.2413 -4.8462 -1.7178 175.5969 -175.637 1.6778 125.6466 -55.3195 -166.684 12.35 -10.902 168.132 167.1768 -11.8292 -10.2524 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 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3.557075 10.441688 0.000000 6.436270 3.708998 7.316687 0.000000 5.113349 5.013230 6.207177 1.540353 0.000000 6.776747 2.486652 8.133644 1.560922 2.582671 0.000000 3.968457 5.446408 5.202892 2.522514 1.567044 3.018187 0.000000 2.556886 6.906461 4.279113 3.914489 2.561229 4.459350 1.576521 0.000000 5.994036 3.247445 7.410196 2.517030 3.024133 1.545284 2.596781 4.002015 0.000000 4.458079 4.690650 6.214988 2.943157 2.588321 2.563405 1.555450 2.609186 1.554438 0.000000 8.237226 1.468506 9.270667 2.368874 3.806230 1.551427 4.371370 5.887100 2.616798 3.964440 0.000000 7.782179 3.757671 8.548886 1.553182 2.675028 2.458662 3.989550 5.229727 3.824174 4.430604 2.498629 0.000000 1.506547 7.706945 3.746090 5.122513 3.948752 5.403154 2.604697 1.522758 4.546842 3.045367 6.820831 6.554941 0.000000 5.370370 6.253386 5.787127 2.561408 1.545405 3.959338 2.569221 2.991831 4.457382 3.955666 4.919503 3.155193 4.447174 0.000000 8.842691 2.547596 9.699682 2.457904 3.895943 2.463324 4.930568 6.340339 3.866997 4.936049 1.564986 1.569279 7.512127 4.638694 0.000000 3.071840 7.793196 3.653644 4.354138 2.935848 5.316681 2.516296 1.523678 5.112577 3.921147 6.597443 5.433344 2.546998 2.511213 6.760882 0.000000 4.430443 7.564785 4.923075 3.944326 2.568818 5.151480 3.008000 2.549507 5.392390 4.474625 6.305298 4.640414 3.903166 1.555786 6.125117 1.512510 0.000000 1.522568 8.946787 2.411550 6.199234 5.033498 6.651263 3.728560 2.640224 5.753622 4.355636 7.974700 7.608356 1.506676 5.185030 8.626580 2.927097 4.438580 0.000000 7.018152 2.824162 8.923434 2.607317 3.145519 1.551497 3.733725 4.848139 2.546856 3.136192 2.530925 3.061452 5.817255 4.544672 3.070383 5.809608 5.528560 7.221750 0.000000 3.076668 8.902909 2.411437 5.469166 4.171873 6.463803 3.563481 2.550333 6.102635 4.903773 7.670217 6.555319 2.912301 3.568147 7.866937 1.370606 2.523208 2.536292 7.091158 0.000000 2.553357 9.430026 1.270536 6.287824 5.087374 7.061870 4.071077 3.026534 6.386516 5.110159 8.287284 7.550007 2.595737 4.789609 8.718402 2.505743 3.899818 1.506647 7.750794 1.471915 0.000000 6.575302 4.003234 6.966818 1.115446 2.140757 2.156866 2.667717 4.134261 2.652848 3.177458 2.576767 2.157331 5.194286 2.819351 2.819384 4.451582 4.215149 6.077681 3.527467 5.357267 6.067034 0.000000 5.169133 5.134240 6.793127 2.172576 1.112258 2.798353 2.184530 2.776246 3.383880 2.847430 4.129576 2.980545 4.170213 2.162054 4.152861 3.302950 2.811545 5.408809 2.760098 4.654160 5.595148 3.065132 0.000000 4.309353 5.693374 4.762441 2.761514 2.172894 3.422345 1.112829 2.187526 2.872964 2.173065 4.514645 4.215455 2.912004 2.768536 5.096526 2.709464 3.314532 3.659903 4.471119 3.416041 3.798995 2.433529 3.083940 0.000000 2.775814 6.941848 5.139617 4.131646 2.718073 4.532557 2.166750 1.113448 4.255992 2.866366 6.040262 5.306737 2.124898 3.274136 6.423098 2.142061 2.737042 3.381773 4.552451 3.297323 3.869186 4.617546 2.463648 3.075300 0.000000 6.307915 3.524776 7.210438 2.776039 3.441880 2.176887 2.897389 4.365674 1.110621 2.183901 2.758218 4.067919 4.806684 4.660697 4.034768 5.313284 5.668754 5.796583 3.498014 6.126617 6.318973 2.440147 4.076208 2.729728 4.858713 0.000000 6.521351 3.090654 8.202543 3.495328 4.024374 2.195441 3.543035 4.791428 1.106582 2.190548 2.983161 4.638265 5.131096 5.507703 4.404563 6.037526 6.380416 6.377702 2.743609 7.019527 7.183740 3.689026 4.200817 3.876211 4.927649 1.780784 0.000000 4.409277 4.915484 6.733600 3.443544 2.922261 2.893352 2.188191 2.783870 2.195792 1.108845 4.387801 4.770840 3.212583 4.331887 5.283667 4.206744 4.678863 4.678051 2.875784 5.301022 5.552106 3.958713 2.741137 3.086909 2.601731 3.098847 2.486769 0.000000 4.166354 5.377948 5.874820 3.910318 3.540332 3.499573 2.195043 2.892309 2.166407 1.106445 4.753198 5.433421 2.752817 4.752871 5.861965 4.247882 5.099058 3.909817 4.129785 4.988055 4.868486 3.925243 3.873982 2.468550 3.322456 2.448982 2.511926 1.773543 0.000000 8.332604 2.115727 9.002836 2.685351 4.126055 2.177221 4.466675 6.039944 2.726690 4.122670 1.114041 3.011593 6.861358 5.114529 2.202925 6.684411 6.519177 7.869652 3.480620 7.611087 8.126273 2.400631 4.692550 4.336911 6.385220 2.402203 3.162497 4.779897 4.732706 0.000000 8.145898 4.630050 8.479833 2.216316 3.126198 3.411253 4.445282 5.601865 4.623341 5.144648 3.307653 1.104327 6.959407 3.087015 2.233792 5.521313 4.605221 7.848577 4.152449 6.507281 7.581477 2.403281 3.614314 4.469240 5.799931 4.671767 5.522038 5.599578 6.082582 3.544696 0.000000 7.846481 4.238560 8.900349 2.205244 2.845722 2.938520 4.318711 5.341687 4.365570 4.774352 3.212666 1.106430 6.746260 3.258872 2.220836 5.526202 4.564543 7.874802 2.979840 6.743620 7.833628 3.073212 2.748609 4.767804 5.199874 4.826328 5.103005 4.876642 5.849850 3.940482 1.777967 0.000000 2.173421 7.336063 4.577071 5.252376 4.289649 5.215356 2.836888 2.240112 4.141822 2.675292 6.620195 6.746425 1.095770 5.091489 7.507034 3.529401 4.775906 2.235054 5.581979 3.975362 3.539018 5.338425 4.456202 3.193288 2.637442 4.447696 4.520968 2.771119 2.101885 6.661637 7.277591 6.975884 0.000000 6.327507 6.335132 6.770211 2.824777 2.186320 4.255841 3.528990 3.978867 5.071606 4.766938 5.023112 2.835826 5.474368 1.106324 4.403533 3.464772 2.187129 6.245576 4.665642 4.495594 5.802819 3.244505 2.483323 3.792126 4.061171 5.334252 6.083169 5.032438 5.666319 5.339574 2.618616 2.706036 6.097102 0.000000 5.715560 6.422672 5.498601 2.771610 2.180997 4.250149 2.854061 3.436283 4.621820 4.264926 5.000964 3.381402 4.715842 1.109196 4.753186 2.815437 2.186047 5.230341 5.142907 3.536336 4.667086 2.576825 3.082725 2.597914 4.001426 4.556532 5.722502 4.874236 4.923320 4.958331 3.059516 3.784153 5.366405 1.782172 0.000000 9.427138 2.593494 10.552084 3.239578 4.519779 2.994439 5.630298 6.955586 4.472782 5.519366 2.186684 2.220957 8.151808 5.305451 1.105660 7.434784 6.716183 9.358368 3.053765 8.621527 9.513280 3.813140 4.521765 5.953441 6.876841 4.826170 4.838159 5.670621 6.492309 3.054411 2.953012 2.364434 8.108265 4.941871 5.584002 0.000000 9.625642 3.101573 10.154617 3.204059 4.671662 3.384015 5.671707 7.111945 4.631186 5.765054 2.226134 2.232149 8.269231 5.199046 1.105342 7.404286 6.740628 9.277900 4.155140 8.408984 9.261859 3.239382 5.074070 5.655305 7.303080 4.568717 5.177630 6.233715 6.616015 2.408387 2.400656 2.993482 8.297582 4.917813 5.112961 1.783766 0.000000 4.531482 7.708754 5.645639 4.281619 2.853199 5.327704 3.435065 2.821707 5.674351 4.704204 6.562967 4.856788 4.179850 2.179907 6.334230 2.153782 1.110102 4.893919 5.385994 3.254032 4.552832 4.796678 2.642868 4.023575 2.548158 6.141495 6.569606 4.646719 5.409524 6.946953 4.967556 4.533986 4.989341 2.474958 3.090700 6.760193 7.061346 0.000000 5.059040 8.438142 4.927799 4.752823 3.525541 6.083998 3.998569 3.503535 6.374400 5.511420 7.117254 5.261226 4.709167 2.201365 6.791683 2.168412 1.104623 4.962044 6.521072 2.639468 4.110716 4.902914 3.827793 4.111376 3.756232 6.551016 7.396452 5.771834 6.084733 7.266882 5.012529 5.192437 5.665682 2.546732 2.495743 7.405884 7.289397 1.785377 0.000000 2.213021 9.439219 2.629885 6.951264 5.912522 7.272210 4.494634 3.600794 6.201118 4.878119 8.541027 8.416163 2.271760 6.156219 9.324312 3.991790 5.502794 1.096235 7.901384 3.497069 2.212662 6.739582 6.327778 4.310811 4.333328 6.146213 6.713257 5.245808 4.208950 8.349833 8.673706 8.755521 2.573376 7.238277 6.112906 10.084062 9.945571 5.983477 6.005478 0.000000 6.178616 3.874691 8.386681 2.959715 2.924574 2.217093 3.347916 4.168515 2.774235 2.779822 3.511771 3.648322 5.102477 4.335811 4.010527 5.222037 5.037920 6.560843 1.103556 6.531098 7.166023 3.920579 2.272673 4.279661 3.694063 3.832596 3.001848 2.197809 3.770498 4.352581 4.673174 3.411000 4.886883 4.560143 5.081671 4.032549 5.099228 4.760715 6.086268 7.276245 0.000000 7.715748 3.086247 9.528467 2.840400 3.448803 2.218188 4.402390 5.452190 3.521227 4.089845 2.778126 2.715433 6.583471 4.611376 2.738526 6.211357 5.662994 7.961957 1.104142 7.531340 8.352190 3.856355 2.953007 5.126736 5.083876 4.363663 3.796223 3.826565 5.136019 3.841206 3.793451 2.332616 6.471526 4.465891 5.271044 2.426165 3.830661 5.432544 6.568870 8.721407 1.781340 0.000000 7.649487 2.467660 9.701655 3.540509 4.175077 2.178430 4.544605 5.657002 2.830699 3.627902 2.769036 3.949467 6.443628 5.616657 3.572485 6.747577 6.577579 7.873213 1.102926 7.999441 8.539276 4.322738 3.811392 5.238807 5.351051 3.772155 2.581878 3.295753 4.455945 3.705614 5.046055 3.922840 6.040166 5.762488 6.164873 3.399497 4.588157 6.423686 7.590307 8.454890 1.789000 1.777088 0.000000 4.049048 9.587628 2.648519 6.017182 4.777799 7.173715 4.425510 3.544527 6.953195 5.856819 8.281698 6.927932 4.008020 3.845999 8.313078 2.146464 2.750789 3.508994 7.833339 1.096804 2.185593 5.856865 5.287626 4.192642 4.208023 6.920493 7.924324 6.278979 6.003677 8.195932 6.716108 7.101473 5.071287 4.615303 3.689295 9.082031 8.766871 3.533190 2.400552 4.379230 7.326123 8.166275 8.796462 0.000000 10.010658 0.989508 11.167592 4.377723 5.786420 3.343810 6.275554 7.774650 4.102295 5.590194 2.021286 4.201083 8.588359 6.915989 2.762900 8.585721 8.302051 9.778104 3.752278 9.659407 10.201280 4.540431 5.972342 6.420417 7.857648 4.199259 3.955792 5.880315 6.238041 2.377081 4.932972 4.742078 8.232689 6.926957 6.993438 2.752289 2.981526 8.492271 9.116548 10.251688 4.826878 3.857285 3.400073 10.293563 0.000000 0.7324456 0.1652536 0.1493973 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= 249 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13622 LenP2D= 44092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.272316180496 -924.421773505341 -0.149457324846 -924.589135134949 -0.167361629607 -921.511103653472 3.078031481476 -924.358082747089 -2.846979093616 -924.681314518817 -0.323231771728 -924.695109845986 -0.013795327169 -924.695974976453 -0.000865130467 -924.696057049816 -0.000082073363 -924.696060370533 -0.000003320717 -924.695862803812 0.000197566721 -924.695863618442 -0.000000814630 -924.695863486432 0.000000132010 -924.695863850733 -0.000000364301 -924.695863870279 -0.000000019546 -924.695863870964 -0.000000000685 -924.695863871462 -0.000000000498 -924.695863871545 -0.000000000083 -924.695863872 18 9.214337667256e+02 -5.719241884051e+03 2.090921468604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54275805e+00 -5.90933523e-01 2.86902001e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026375920 0.020999371 -0.054435989 -0.012605202 0.027621126 -0.015860082 0.058018036 -0.009676577 0.031332418 0.005516438 -0.000579686 -0.007809926 0.004172006 -0.000886076 0.009016813 -0.000341990 0.012263607 0.002393322 -0.007958523 0.000709476 -0.005142678 -0.003917742 -0.006006337 0.009937346 0.000624997 0.000643947 -0.000401647 0.002913641 -0.001464246 -0.000468574 0.009210414 -0.011006965 -0.004666078 0.000493266 -0.011175727 -0.001498826 -0.020546843 -0.018311772 0.007662586 -0.006874537 0.002326580 -0.002452999 -0.002629309 -0.010667747 0.007557354 -0.017905492 0.000206566 -0.012638608 0.005598302 -0.000994298 0.001051910 -0.009490703 0.008781790 0.030298316 -0.001415192 -0.002696299 0.001980511 0.017803372 0.011403279 0.008324603 -0.043934907 -0.016560061 -0.017539557 0.001287076 0.004211179 0.007097011 -0.001350777 0.002167440 -0.008550513 0.001412078 -0.004044571 0.006966492 -0.003159825 -0.000136159 -0.008560110 -0.000512492 -0.001970518 0.008229397 -0.002568682 0.005829431 -0.001879097 0.000070406 0.001552971 -0.007925147 0.005734509 0.005523769 0.002329890 0.008736999 -0.000851964 0.010214108 0.002311964 -0.006480221 0.001199440 0.001630191 -0.002320995 -0.006553526 -0.003308856 0.011920716 0.003563238 -0.005384307 -0.004483650 -0.001615544 0.001107964 -0.000624973 0.007084694 -0.004467832 0.004148123 -0.004590219 -0.003776884 -0.004280513 0.005101218 -0.003343073 0.000611386 -0.008189751 0.006096900 -0.003273874 0.000846626 0.009474117 0.005813978 0.003720934 0.007049722 -0.000277226 -0.002117514 -0.004271570 -0.004617462 -0.001584886 -0.003756586 0.003325168 0.002489589 0.003418544 -0.006314305 0.000920990 -0.015535537 -0.000357678 0.005162465 0.058018036 0.011640533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.717288621397 -924.717476515169 -0.000187893772 -924.717463282545 0.000013232624 -924.717479426839 -0.000016144294 -924.717329623144 0.000149803695 -924.717327197226 0.000002425918 -924.717330630763 -0.000003433537 -924.717330704217 -0.000000073454 -924.717330793516 -0.000000089300 -924.717330796316 -0.000000002800 -924.717330796631 -0.000000000315 -924.717330796708 -0.000000000077 -924.717330796689 0.000000000019 -924.717330797 13 9.200837845895e+02 -5.683963557690e+03 2.074149277565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.782917 -18.762667 -18.749865 -9.984964 -9.966939 -9.961135 -9.951483 -9.940392 -9.931240 -9.922482 -9.914072 -9.912749 -9.911977 -9.910205 -9.908377 -9.905998 -9.904598 -9.900939 -9.899906 -9.896964 -9.879902 -0.973729 -0.939184 -0.930525 -0.800895 -0.777092 -0.731324 -0.719685 -0.694707 -0.672613 -0.653692 -0.636554 -0.619185 -0.611426 -0.587202 -0.567672 -0.547918 -0.524920 -0.523941 -0.512064 -0.483523 -0.470258 -0.458352 -0.449451 -0.441348 -0.436036 -0.417243 -0.412081 -0.405144 -0.395585 -0.387969 -0.380863 -0.376607 -0.373089 -0.366802 -0.356855 -0.353779 -0.345781 -0.341042 -0.339543 -0.336149 -0.327400 -0.320187 -0.317574 -0.310224 -0.299690 -0.298208 -0.292180 -0.287515 -0.286577 -0.275546 -0.273032 -0.264189 -0.253547 -0.232688 -0.225700 -0.220340 -0.195915 -0.096963 -0.012630 0.025019 0.031033 0.061571 0.070324 0.071860 0.077519 0.085900 0.090002 0.093108 0.099955 0.101667 0.103437 0.106487 0.115199 0.119997 0.126813 0.130600 0.133138 0.138011 0.145828 0.146162 0.150258 0.156631 0.157739 0.163863 0.165793 0.172804 0.176010 0.180677 0.184410 0.186169 0.194880 0.201951 0.206960 0.214460 0.217772 0.222605 0.223076 0.229338 0.235257 0.243822 0.247989 0.252355 0.259618 0.266149 0.276564 0.280067 0.289058 0.290131 0.296420 0.302493 0.311065 0.313774 0.329141 0.330477 0.342015 0.347578 0.349951 0.352023 0.357017 0.360802 0.366272 0.370152 0.382622 0.393001 0.393961 0.398705 0.403431 0.413049 0.417647 0.426271 0.432600 0.442535 0.443546 0.457945 0.458990 0.473186 0.475636 0.484211 0.494376 0.504054 0.506875 0.517062 0.530119 0.539208 0.543953 0.551714 0.555532 0.564883 0.578658 0.592448 0.596692 0.619070 0.622978 0.649551 0.662460 0.669383 0.678735 0.712926 0.719562 0.730075 0.739788 0.754305 0.781145 0.792768 0.797863 0.808608 0.836673 0.844889 0.855314 0.867947 0.884306 0.906320 0.916451 0.922691 0.943731 0.947184 0.959328 0.967014 0.976384 0.997711 1.002989 1.019899 1.027993 1.034044 1.042185 1.054905 1.063079 1.072978 1.085575 1.102116 1.122184 1.124754 1.133800 1.155441 1.159362 1.171640 1.192447 1.215479 1.233717 1.242020 1.247988 1.255182 1.284678 1.301297 1.316617 1.343473 1.357539 1.401890 1.466627 1.492908 1.528674 1.617770 1.632850 1.677106 1.700149 1.800034 22.344391 22.460020 22.521072 22.541684 22.582092 22.591739 22.599204 22.618361 22.627554 22.646038 22.665641 22.674171 22.689934 22.698300 22.726560 22.731238 22.739327 22.754693 41.502878 41.555456 41.558291 29.117823 29.117833 29.117343 15.955818 15.955900 15.955216 15.959333 15.955107 15.955609 15.958248 15.956095 15.957122 15.957944 15.952923 15.957022 15.956491 15.957200 15.957636 15.957171 15.956927 15.955799 2.276142 2.643803 2.525796 1.329488 1.419721 1.442316 1.453372 1.449088 1.618050 1.488465 1.832031 1.635184 1.344072 1.465233 1.398558 1.542082 1.376217 1.477435 1.313381 1.272799 1.167236 1.365768 1.217339 1.365100 1.230933 1.136266 1.115215 1.148942 1.262132 1.203155 1.234693 1.381359 1.191720 1.594238 1.792359 1.359318 1.329911 1.254754 1.167783 1.456138 1.464022 1.420630 1.291964 1.435545 1.357017 1.433445 1.423386 1.607139 1.319614 1.247514 1.662119 1.665984 1.484170 1.580353 2.219416 2.198139 2.383285 1.977639 1.798941 1.872131 1.592629 1.136869 1.153578 1.327504 1.318739 1.622198 1.195517 1.296226 1.250009 1.183818 1.167458 1.403816 1.240873 1.230291 1.473242 1.305610 1.345625 1.168336 1.210484 1.254947 1.344368 1.423155 1.538680 1.381111 1.261354 1.399656 1.336825 1.362753 1.495651 1.387260 1.514360 1.352847 1.454890 1.462055 1.359921 1.574332 1.620627 1.535976 1.743492 1.594082 1.515966 1.689372 1.541169 1.459362 1.474390 1.599439 1.658019 1.630620 1.771020 1.458555 1.621014 1.714474 1.922402 1.675985 2.006806 1.768615 1.865808 1.944939 1.939392 1.826959 2.161056 1.766232 1.711469 2.141213 1.843992 2.100696 2.204617 2.283981 2.038839 2.127904 2.566745 2.012883 2.320910 1.998695 2.093499 2.020295 2.177902 1.886935 1.962983 2.628427 2.111702 2.315139 1.852807 2.337716 2.207592 2.130084 2.021772 2.014666 2.120074 2.253322 2.053983 2.190566 2.005408 2.153076 2.035306 1.856280 2.228976 2.184617 2.250800 2.338164 2.200830 2.320725 2.553938 2.425597 2.232673 2.582322 2.653238 2.348852 2.700342 2.725862 2.600724 2.915015 2.917890 2.993100 2.972140 2.685887 2.997359 2.928643 3.025533 2.868455 2.994685 2.962288 2.846480 3.041940 2.885367 3.000125 2.897676 2.865852 2.823271 2.861980 2.819283 2.749085 2.753106 2.740015 2.846955 2.831758 2.679909 2.844332 2.733819 2.688647 2.716175 2.796853 2.884066 2.816590 2.826484 2.844973 2.851633 2.848639 3.238599 3.036040 3.124136 3.415055 3.759387 4.610590 5.138752 4.970469 57.419377 57.421004 57.412768 57.407789 57.411504 57.416272 57.403651 57.391369 57.404964 57.393163 57.387371 57.398915 57.374151 57.389145 57.392498 57.392736 57.395194 57.394067 105.845762 105.844446 105.842960 9.200837845895D+02 PT4223S Mon Jul 3 23:01:26 2017 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248992 -0.422005 -0.205084 -0.161067 -0.130977 0.439740 -0.086424 -0.259046 -0.550002 -0.537296 -0.238711 -0.573291 -0.160054 -0.505669 -0.481795 0.596660 -0.660026 -0.265013 -0.833495 -0.676263 0.224053 0.239426 0.239588 0.242675 0.252728 0.204235 0.236131 0.234117 0.203463 0.222853 0.218227 0.240367 0.250627 0.234407 0.231499 0.235621 0.207356 0.229131 0.240997 0.256506 0.216709 0.232771 0.253418 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42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13277 0.85888 0.98028 0.97367 0.99990 1.36010 0.93621 0.27966 0.48167 0.28005 1.13234 0.85943 0.94457 0.91517 1.00455 1.19158 1.24396 0.24266 0.45982 0.45381 1.13256 0.85912 0.97877 0.86685 1.00936 1.34786 0.99715 0.28295 0.45835 0.29940 1.17433 0.81393 0.71599 0.61725 0.86898 0.85478 0.89139 0.03945 0.03764 0.13221 1.17431 0.81396 0.71865 0.61084 0.86686 0.85692 0.89674 0.04087 0.03800 0.11088 1.17436 0.81389 0.72205 0.50511 0.85660 0.86419 0.85579 -0.05908 -0.04314 -0.09423 1.17437 0.81398 0.72055 0.58376 0.83454 0.86981 0.89187 0.02729 0.05615 0.11106 1.17427 0.81390 0.72040 0.64991 0.87574 0.86158 0.91106 0.06866 -0.02744 0.18118 1.17429 0.81410 0.72011 0.66660 0.85821 0.90360 0.89595 0.11239 0.18214 0.19592 1.17428 0.81415 0.71890 0.66300 0.87193 0.87671 0.91132 0.11660 0.15163 0.22019 1.17449 0.81392 0.73680 0.60514 0.79871 0.80649 0.92076 0.05434 0.06315 0.22092 1.17429 0.81419 0.72004 0.65246 0.84219 0.89674 0.91634 0.08683 0.18020 0.26550 1.17440 0.81392 0.75661 0.60451 0.80244 0.96050 0.80449 -0.01694 0.19564 0.07458 1.17429 0.81415 0.72142 0.65758 0.85902 0.89103 0.90795 0.07925 0.15915 0.22236 1.17431 0.81417 0.72107 0.63531 0.88229 0.85596 0.91430 0.17188 0.10516 0.18360 1.17451 0.81381 0.76263 0.39756 0.88140 0.89791 0.74964 -0.09276 -0.20948 0.06354 1.17424 0.81413 0.71963 0.70591 0.87927 0.89527 0.90865 0.15695 0.16507 0.22021 1.17443 0.81391 0.76020 0.62974 0.88981 0.94538 0.73654 0.07732 0.16076 0.06700 1.17421 0.81425 0.72018 0.73177 0.92413 0.92950 0.86393 0.22825 0.27300 0.15654 1.17436 0.81395 0.74628 0.61639 0.88232 0.92331 0.82201 0.19705 0.21919 0.21588 1.17460 0.81389 0.79541 0.32517 0.79050 0.92351 0.76729 0.10423 -0.03395 0.10492 0.51601 0.26075 0.51634 0.25392 0.51407 0.24728 0.50702 0.25612 0.51367 0.28958 0.51307 0.25580 0.51475 0.26367 0.51704 0.27914 0.51812 0.27895 0.51668 0.27008 0.51550 0.25342 0.51810 0.23507 0.51579 0.25574 0.51338 0.26198 0.51122 0.25970 0.51557 0.28207 0.50927 0.26712 0.51376 0.25058 0.51153 0.23080 0.51471 0.27508 0.51369 0.26182 0.50773 0.23252 0.51052 0.22999 0.48967 0.17085 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.283186 -0.447915 -0.232352 -0.145949 -0.128041 0.404462 -0.083381 -0.229249 -0.523320 -0.518708 -0.194711 -0.548762 -0.170160 -0.486199 -0.458057 0.561221 -0.639340 -0.255081 -0.815761 -0.610736 0.234439 0.223243 0.229746 0.238647 0.236863 0.196755 0.231127 0.221576 0.203822 0.202930 0.213232 0.231081 0.246835 0.228474 0.224632 0.229085 0.202366 0.223611 0.235664 0.257671 0.210212 0.224492 0.259750 0.259491 0.339482 0.00000 -2.62292571e+00 -6.40353329e-01 4.80681628e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6668 -1.6276 0.1222 6.8637 -155.7906 -121.6769 -128.6743 4.6336 -11.4460 4.8330 -20.4100 13.7037 6.7063 4.6336 -11.4460 4.8330 -218.2514 -2.9379 -6.6896 39.4256 -25.4623 5.9502 -31.1388 -0.5251 4.1560 14.9681 -7853.0707 -1496.7395 -636.9818 53.0861 -514.0241 -16.6462 -1.1953 -78.8056 2.2317 -1507.9159 -1444.8258 -363.4686 100.5747 24.9526 -10.0255 0 -924.7173308 5.367E-9 1.135E-4 -15.1743129,10.1883341,4.9859788,3.4449548,-8.5098245,3.5932025 C01[X(C18H24O3)] -2.6229257 -0.6403533 0.0480682 @ -0.000080978 0.000047918 0.000254616 0.000031230 0.000100374 -0.000237920 0.000295351 -0.000045754 0.000370544 0.000096899 0.000014598 -0.000193579 0.000078961 0.000028333 0.000112295 0.000060459 0.000137671 0.000064752 -0.000186118 0.000057966 0.000006240 0.000050528 0.000016526 0.000089018 -0.000006351 -0.000004244 0.000014516 0.000030974 0.000031690 -0.000029925 -0.000032300 0.000050285 -0.000006501 -0.000049486 -0.000084177 0.000133328 0.000301224 -0.000316082 -0.000120410 -0.000145663 -0.000012751 0.000027749 -0.000085337 -0.000183297 0.000010697 -0.000141758 -0.000065582 -0.000111768 0.000165429 -0.000108653 -0.000037953 -0.000234674 0.000335760 -0.000408648 0.000062048 -0.000009030 -0.000087489 0.000018447 0.000278271 0.000189178 -0.000133413 -0.000410772 -0.000274106 -0.000007821 0.000078685 0.000084910 -0.000009683 0.000014104 -0.000084881 0.000010832 -0.000031747 0.000030842 -0.000035655 -0.000038016 -0.000032196 0.000006964 -0.000018545 0.000029259 0.000003019 0.000010345 -0.000036187 -0.000017837 -0.000032342 -0.000070504 0.000018573 -0.000004547 -0.000029164 0.000007509 -0.000012275 0.000054605 -0.000025524 -0.000007065 -0.000008175 0.000015687 0.000058107 -0.000051452 -0.000034020 0.000053253 0.000007044 -0.000025651 -0.000012810 0.000018060 -0.000005293 0.000007207 0.000061375 -0.000023003 0.000047813 -0.000013044 0.000011197 0.000045747 0.000022253 -0.000065543 -0.000001702 -0.000009401 0.000003632 -0.000008918 0.000027268 0.000090458 -0.000052464 0.000075963 0.000088133 0.000001564 -0.000007111 -0.000023500 0.000034493 0.000018672 -0.000023425 0.000012392 -0.000009023 0.000017903 -0.000077566 0.000038866 -0.000072424 0.000075239 0.000117387 264.19079999999985 AuxInfo=1/0/N:19,17,14,12,15,10,9,20,16,5,7,4,21,11,8,18,13,6,3,2,1/CRV:8.3,9.3,13.3,19.1/rA:45OOO1CCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s7s9;s2s6;s4;s1s8;s5;s11s12;s8;s14s16;s1s13;s6;s16;s3s18s20;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000127659 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:19,17,14,12,15,10,9,20,16,5,7,4,21,11,8,18,13,6,3,2,1/CRV:8.3,9.3,13.3,19.1/rA:45OOO1CCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s7s9;s2s6;s4;s1s8;s5;s11s12;s8;s14s16;s1s13;s6;s16;s3s18s20;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9861.inp" -scrdir="/scratch/" chk=000127659-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 000127659 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000423 0.000117 0.027841 0.005530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.291384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.0131627095 258 600 258 78 78 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:19,17,14,12,15,10,9,20,16,5,7,4,21,11,8,18,13,6,3,2,1/CRV:8.3,9.3,13.3,19.1/rA:45OOO1CCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s7s9;s2s6;s4;s1s8;s5;s11s12;s8;s14s16;s1s13;s6;s16;s3s18s20;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.106599 0.000000 3.557075 10.441689 0.000000 6.436270 3.708999 7.316687 0.000000 5.113349 5.013230 6.207176 1.540353 0.000000 6.776748 2.486653 8.133643 1.560922 2.582670 0.000000 3.968458 5.446409 5.202892 2.522513 1.567044 3.018187 0.000000 2.556888 6.906461 4.279113 3.914488 2.561228 4.459350 1.576521 0.000000 5.994037 3.247445 7.410196 2.517031 3.024133 1.545284 2.596781 4.002015 0.000000 4.458079 4.690650 6.214987 2.943157 2.588321 2.563405 1.555450 2.609186 1.554438 0.000000 8.237227 1.468505 9.270668 2.368874 3.806230 1.551427 4.371371 5.887099 2.616798 3.964440 0.000000 7.782179 3.757672 8.548886 1.553181 2.675027 2.458661 3.989550 5.229726 3.824174 4.430604 2.498629 0.000000 1.506548 7.706945 3.746090 5.122514 3.948752 5.403154 2.604698 1.522760 4.546843 3.045367 6.820832 6.554941 0.000000 5.370371 6.253386 5.787127 2.561408 1.545405 3.959338 2.569221 2.991830 4.457382 3.955665 4.919503 3.155193 4.447174 0.000000 8.842691 2.547596 9.699682 2.457904 3.895942 2.463324 4.930567 6.340338 3.866996 4.936049 1.564985 1.569279 7.512127 4.638694 0.000000 3.071841 7.793196 3.653644 4.354138 2.935848 5.316681 2.516297 1.523678 5.112578 3.921147 6.597443 5.433344 2.546999 2.511213 6.760882 0.000000 4.430443 7.564785 4.923074 3.944326 2.568819 5.151480 3.008000 2.549507 5.392391 4.474625 6.305298 4.640414 3.903166 1.555786 6.125117 1.512510 0.000000 1.522569 8.946788 2.411550 6.199234 5.033498 6.651263 3.728560 2.640224 5.753623 4.355636 7.974700 7.608356 1.506676 5.185030 8.626580 2.927097 4.438580 0.000000 7.018152 2.824163 8.923434 2.607317 3.145520 1.551498 3.733725 4.848139 2.546856 3.136192 2.530925 3.061453 5.817256 4.544672 3.070383 5.809609 5.528561 7.221751 0.000000 3.076668 8.902909 2.411436 5.469165 4.171872 6.463802 3.563481 2.550332 6.102635 4.903772 7.670217 6.555318 2.912301 3.568147 7.866937 1.370606 2.523208 2.536291 7.091158 0.000000 2.553357 9.430026 1.270536 6.287824 5.087374 7.061870 4.071077 3.026534 6.386516 5.110159 8.287284 7.550007 2.595737 4.789609 8.718402 2.505744 3.899818 1.506647 7.750794 1.471915 0.000000 6.575303 4.003234 6.966818 1.115447 2.140757 2.156866 2.667717 4.134260 2.652848 3.177457 2.576768 2.157331 5.194287 2.819351 2.819383 4.451583 4.215149 6.077681 3.527467 5.357266 6.067034 0.000000 5.169133 5.134241 6.793127 2.172576 1.112259 2.798353 2.184530 2.776245 3.383880 2.847430 4.129576 2.980545 4.170214 2.162054 4.152861 3.302950 2.811545 5.408809 2.760098 4.654160 5.595147 3.065132 0.000000 4.309353 5.693374 4.762441 2.761514 2.172894 3.422345 1.112829 2.187526 2.872964 2.173064 4.514645 4.215455 2.912004 2.768537 5.096525 2.709465 3.314532 3.659903 4.471120 3.416041 3.798995 2.433529 3.083940 0.000000 2.775815 6.941848 5.139617 4.131645 2.718073 4.532556 2.166749 1.113448 4.255992 2.866366 6.040262 5.306737 2.124898 3.274136 6.423098 2.142062 2.737042 3.381773 4.552451 3.297323 3.869186 4.617545 2.463648 3.075299 0.000000 6.307915 3.524776 7.210438 2.776038 3.441879 2.176887 2.897388 4.365673 1.110621 2.183900 2.758218 4.067919 4.806684 4.660697 4.034768 5.313284 5.668753 5.796583 3.498013 6.126616 6.318972 2.440147 4.076207 2.729728 4.858712 0.000000 6.521351 3.090654 8.202542 3.495328 4.024374 2.195441 3.543035 4.791428 1.106581 2.190548 2.983161 4.638265 5.131096 5.507703 4.404562 6.037526 6.380416 6.377702 2.743609 7.019526 7.183740 3.689026 4.200817 3.876211 4.927649 1.780783 0.000000 4.409277 4.915485 6.733599 3.443544 2.922260 2.893352 2.188191 2.783869 2.195792 1.108846 4.387801 4.770840 3.212583 4.331886 5.283666 4.206744 4.678863 4.678051 2.875785 5.301021 5.552106 3.958713 2.741136 3.086909 2.601730 3.098846 2.486769 0.000000 4.166355 5.377948 5.874820 3.910318 3.540332 3.499574 2.195043 2.892309 2.166407 1.106445 4.753199 5.433421 2.752817 4.752871 5.861965 4.247882 5.099058 3.909817 4.129785 4.988054 4.868485 3.925243 3.873982 2.468550 3.322456 2.448981 2.511926 1.773543 0.000000 8.332604 2.115728 9.002836 2.685351 4.126054 2.177221 4.466674 6.039943 2.726690 4.122670 1.114041 3.011593 6.861358 5.114528 2.202925 6.684411 6.519177 7.869652 3.480621 7.611087 8.126273 2.400630 4.692550 4.336911 6.385220 2.402203 3.162497 4.779898 4.732706 0.000000 8.145899 4.630050 8.479833 2.216316 3.126198 3.411253 4.445282 5.601864 4.623342 5.144648 3.307653 1.104327 6.959408 3.087015 2.233792 5.521313 4.605221 7.848577 4.152450 6.507281 7.581477 2.403282 3.614314 4.469241 5.799931 4.671767 5.522038 5.599579 6.082582 3.544696 0.000000 7.846482 4.238560 8.900350 2.205244 2.845722 2.938520 4.318712 5.341687 4.365571 4.774353 3.212666 1.106430 6.746262 3.258872 2.220836 5.526202 4.564543 7.874802 2.979841 6.743620 7.833628 3.073212 2.748609 4.767805 5.199875 4.826328 5.103004 4.876643 5.849851 3.940482 1.777967 0.000000 2.173422 7.336063 4.577071 5.252376 4.289650 5.215356 2.836888 2.240113 4.141823 2.675292 6.620195 6.746425 1.095770 5.091489 7.507034 3.529402 4.775906 2.235054 5.581979 3.975362 3.539018 5.338425 4.456201 3.193288 2.637442 4.447696 4.520968 2.771119 2.101886 6.661637 7.277591 6.975884 0.000000 6.327508 6.335132 6.770211 2.824776 2.186320 4.255841 3.528990 3.978867 5.071606 4.766938 5.023112 2.835825 5.474369 1.106324 4.403532 3.464772 2.187129 6.245576 4.665642 4.495594 5.802819 3.244505 2.483323 3.792127 4.061171 5.334252 6.083169 5.032437 5.666319 5.339573 2.618616 2.706036 6.097102 0.000000 5.715561 6.422672 5.498600 2.771609 2.180997 4.250148 2.854061 3.436282 4.621820 4.264925 5.000964 3.381401 4.715842 1.109196 4.753186 2.815437 2.186047 5.230341 5.142907 3.536336 4.667086 2.576825 3.082725 2.597914 4.001426 4.556531 5.722501 4.874236 4.923319 4.958331 3.059515 3.784153 5.366405 1.782173 0.000000 9.427138 2.593494 10.552083 3.239578 4.519779 2.994439 5.630297 6.955585 4.472781 5.519366 2.186684 2.220957 8.151809 5.305451 1.105660 7.434784 6.716183 9.358368 3.053765 8.621527 9.513280 3.813140 4.521765 5.953441 6.876840 4.826170 4.838159 5.670621 6.492309 3.054412 2.953012 2.364433 8.108265 4.941871 5.584002 0.000000 9.625643 3.101573 10.154617 3.204060 4.671662 3.384015 5.671708 7.111944 4.631186 5.765055 2.226134 2.232150 8.269232 5.199047 1.105342 7.404286 6.740628 9.277901 4.155140 8.408984 9.261859 3.239383 5.074070 5.655306 7.303080 4.568717 5.177630 6.233715 6.616015 2.408387 2.400657 2.993481 8.297582 4.917813 5.112961 1.783767 0.000000 4.531482 7.708754 5.645639 4.281618 2.853199 5.327703 3.435065 2.821707 5.674351 4.704204 6.562967 4.856788 4.179850 2.179907 6.334230 2.153781 1.110103 4.893918 5.385994 3.254032 4.552832 4.796678 2.642868 4.023576 2.548158 6.141495 6.569605 4.646718 5.409524 6.946953 4.967556 4.533986 4.989341 2.474958 3.090701 6.760193 7.061346 0.000000 5.059041 8.438142 4.927798 4.752823 3.525541 6.083998 3.998570 3.503535 6.374401 5.511420 7.117254 5.261226 4.709168 2.201366 6.791683 2.168412 1.104624 4.962044 6.521072 2.639468 4.110717 4.902914 3.827793 4.111377 3.756233 6.551016 7.396452 5.771834 6.084733 7.266883 5.012529 5.192438 5.665682 2.546733 2.495743 7.405883 7.289398 1.785377 0.000000 2.213021 9.439219 2.629885 6.951264 5.912522 7.272209 4.494634 3.600794 6.201118 4.878118 8.541028 8.416162 2.271759 6.156219 9.324311 3.991790 5.502793 1.096236 7.901384 3.497069 2.212662 6.739581 6.327778 4.310811 4.333327 6.146212 6.713257 5.245807 4.208949 8.349832 8.673706 8.755521 2.573375 7.238277 6.112906 10.084062 9.945572 5.983477 6.005478 0.000000 6.178617 3.874691 8.386681 2.959715 2.924574 2.217093 3.347916 4.168515 2.774235 2.779823 3.511771 3.648322 5.102478 4.335811 4.010527 5.222038 5.037920 6.560843 1.103556 6.531098 7.166023 3.920579 2.272673 4.279661 3.694063 3.832596 3.001848 2.197809 3.770498 4.352581 4.673174 3.411000 4.886883 4.560143 5.081670 4.032549 5.099228 4.760714 6.086268 7.276245 0.000000 7.715749 3.086247 9.528467 2.840400 3.448804 2.218189 4.402390 5.452190 3.521227 4.089845 2.778126 2.715433 6.583472 4.611376 2.738526 6.211358 5.662995 7.961957 1.104142 7.531339 8.352190 3.856355 2.953007 5.126736 5.083876 4.363663 3.796223 3.826565 5.136020 3.841206 3.793451 2.332616 6.471527 4.465891 5.271043 2.426165 3.830661 5.432544 6.568871 8.721407 1.781340 0.000000 7.649487 2.467660 9.701654 3.540508 4.175076 2.178430 4.544605 5.657002 2.830699 3.627902 2.769035 3.949467 6.443629 5.616656 3.572484 6.747577 6.577579 7.873213 1.102925 7.999440 8.539276 4.322738 3.811391 5.238807 5.351051 3.772155 2.581877 3.295753 4.455945 3.705614 5.046055 3.922840 6.040166 5.762487 6.164872 3.399496 4.588157 6.423686 7.590307 8.454889 1.789000 1.777088 0.000000 4.049049 9.587628 2.648519 6.017182 4.777799 7.173715 4.425510 3.544528 6.953196 5.856818 8.281698 6.927932 4.008020 3.845999 8.313078 2.146464 2.750789 3.508994 7.833340 1.096805 2.185594 5.856864 5.287626 4.192642 4.208024 6.920492 7.924324 6.278978 6.003677 8.195931 6.716108 7.101474 5.071287 4.615303 3.689294 9.082031 8.766871 3.533190 2.400552 4.379231 7.326123 8.166276 8.796462 0.000000 10.010659 0.989508 11.167592 4.377723 5.786420 3.343810 6.275554 7.774649 4.102295 5.590194 2.021285 4.201084 8.588360 6.915989 2.762900 8.585721 8.302051 9.778104 3.752278 9.659407 10.201280 4.540431 5.972343 6.420417 7.857647 4.199259 3.955792 5.880315 6.238041 2.377081 4.932972 4.742078 8.232689 6.926957 6.993437 2.752290 2.981526 8.492271 9.116548 10.251687 4.826878 3.857285 3.400074 10.293563 0.000000 C18H24O3 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 0 264.19079999999985 AuxInfo=1/0/N:19,17,14,12,15,10,9,20,16,5,7,4,21,11,8,18,13,6,3,2,1/CRV:8.3,9.3,13.3,19.1/rA:45OOO1CCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s7s9;s2s6;s4;s1s8;s5;s11s12;s8;s14s16;s1s13;s6;s16;s3s18s20;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324456 0.1652536 0.1493973 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= 15225 NPrTT= 76758 LenC2= 13622 LenP2D= 44092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.316796448370 -924.453125353909 -0.136328905540 -924.563564287741 -0.110438933832 -921.715789816155 2.847774471587 -924.405925965942 -2.690136149788 -924.706407607632 -0.300481641690 -924.715674205737 -0.009266598105 -924.716831332627 -0.001157126889 -924.717449466030 -0.000618133404 -924.717455091389 -0.000005625358 -924.717387827450 0.000067263938 -924.717387468527 0.000000358923 -924.717388221228 -0.000000752701 -924.717388665898 -0.000000444670 -924.717388809560 -0.000000143662 -924.717388813079 -0.000000003520 -924.717388813196 -0.000000000116 -924.717388813223 -0.000000000028 -924.717388813202 0.000000000021 -924.717388813 19 9.200835181774e+02 -5.683963260362e+03 2.074149190662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.63D+02 1.29D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.62D+02 2.98D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.04D-01 4.45D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.44D-04 1.54D-03. 72 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.64D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.64D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.34D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.108 -1.659 176.950 -18.201 -0.269 152.846 401.221 -0.769 290.333 -72.860 -6.452 324.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5334.900S Mon Jul 3 23:23:59 2017 -18.78292 -18.76267 -18.74986 -9.98497 -9.96694 -9.96114 -9.95149 -9.94039 -9.93124 -9.92248 -9.91407 -9.91275 -9.91198 -9.91020 -9.90838 -9.90600 -9.90460 -9.90094 -9.89991 -9.89696 -9.87990 -0.97373 -0.93918 -0.93053 -0.80090 -0.77709 -0.73132 -0.71969 -0.69471 -0.67261 -0.65369 -0.63656 -0.61919 -0.61143 -0.58720 -0.56767 -0.54792 -0.52492 -0.52394 -0.51206 -0.48352 -0.47026 -0.45835 -0.44945 -0.44135 -0.43604 -0.41724 -0.41208 -0.40515 -0.39559 -0.38797 -0.38086 -0.37661 -0.37309 -0.36680 -0.35686 -0.35378 -0.34578 -0.34104 -0.33954 -0.33615 -0.32740 -0.32019 -0.31757 -0.31022 -0.29969 -0.29821 -0.29218 -0.28752 -0.28658 -0.27555 -0.27303 -0.26419 -0.25355 -0.23269 -0.22570 -0.22034 -0.19591 -0.09696 -0.01263 0.02501 0.03103 0.06157 0.07032 0.07186 0.07752 0.08590 0.09000 0.09311 0.09995 0.10167 0.10343 0.10648 0.11520 0.12000 0.12681 0.13060 0.13314 0.13801 0.14583 0.14616 0.15025 0.15663 0.15774 0.16386 0.16579 0.17280 0.17601 0.18067 0.18441 0.18617 0.19488 0.20195 0.20696 0.21446 0.21777 0.22261 0.22307 0.22934 0.23526 0.24382 0.24799 0.25235 0.25962 0.26615 0.27656 0.28006 0.28906 0.29013 0.29642 0.30249 0.31106 0.31377 0.32914 0.33047 0.34201 0.34757 0.34995 0.35202 0.35701 0.36080 0.36627 0.37015 0.38262 0.39300 0.39396 0.39870 0.40343 0.41305 0.41764 0.42627 0.43260 0.44253 0.44354 0.45794 0.45899 0.47318 0.47563 0.48421 0.49437 0.50405 0.50688 0.51705 0.53011 0.53920 0.54395 0.55171 0.55553 0.56488 0.57865 0.59244 0.59668 0.61906 0.62297 0.64954 0.66246 0.66938 0.67873 0.71291 0.71955 0.73007 0.73977 0.75430 0.78114 0.79276 0.79786 0.80860 0.83666 0.84489 0.85531 0.86794 0.88430 0.90632 0.91645 0.92269 0.94373 0.94718 0.95933 0.96701 0.97638 0.99771 1.00299 1.01990 1.02799 1.03404 1.04219 1.05490 1.06308 1.07297 1.08558 1.10212 1.12218 1.12475 1.13380 1.15545 1.15937 1.17164 1.19245 1.21548 1.23371 1.24202 1.24799 1.25518 1.28468 1.30130 1.31662 1.34347 1.35754 1.40189 1.46663 1.49291 1.52867 1.61777 1.63285 1.67711 1.70015 1.80003 22.34439 22.46002 22.52107 22.54168 22.58209 22.59174 22.59920 22.61836 22.62755 22.64604 22.66564 22.67417 22.68993 22.69830 22.72656 22.73124 22.73932 22.75469 41.50288 41.55545 41.55829 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.283182 -0.447906 -0.232351 -0.145960 -0.128174 0.404475 -0.083504 -0.229099 -0.523381 -0.518636 -0.194761 -0.548726 -0.170157 -0.486147 -0.458077 0.561127 -0.639361 -0.255089 -0.815776 -0.610768 0.234438 0.223249 0.229797 0.238683 0.236861 0.196776 0.231129 0.221585 0.203825 0.202954 0.213234 0.231078 0.246850 0.228479 0.224641 0.229090 0.202371 0.223626 0.235661 0.257673 0.210223 0.224498 0.259756 0.259496 0.339482 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 O O O C C C C C C C C C C C C C C C C C C -0.283182 -0.108424 -0.232351 0.077289 0.101623 0.404475 0.155179 0.007761 -0.095476 -0.093226 0.008193 -0.104413 0.076693 -0.033026 -0.026616 0.561127 -0.180075 0.002584 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