Gaussian 09 GINC-KIMIK2071 CBGUSER 000265312 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2584999999998 0 1 AuxInfo=1/0/N:16,17,18,11,12,9,10,23,22,14,15,8,19,20,21,13,7,6,5,3,2,4,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.3,18.2,20.1,22.1/rA:49SOO1O1NN2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s8;s7;s7;s13;s13;s13;s3s5s14;s2s4s15;s1s5s6;s1;s6s22;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14875.inp" -scrdir="/scratch/" chk=000265312.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265312 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 22 23 21 22 20 47 19 20 19 21 46 21 23 9 10 14 15 11 12 13 24 11 25 26 12 27 28 29 30 31 32 16 17 18 19 33 34 20 35 36 37 38 39 40 41 42 43 44 45 23 48 49 1.8039 1.7411 1.3781 0.994 1.2072 1.2128 1.4373 1.3968 1.0232 1.3184 1.4129 1.546 1.5483 1.5579 1.5499 1.5417 1.542 1.5645 1.1182 1.5325 1.111 1.1067 1.5329 1.1074 1.1072 1.1076 1.1074 1.107 1.1073 1.5435 1.539 1.5432 1.5077 1.1209 1.1087 1.4892 1.1152 1.1223 1.0942 1.095 1.0948 1.095 1.0947 1.0948 1.0942 1.0949 1.095 1.3628 1.0757 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 20 19 19 21 21 9 9 9 10 10 14 11 11 11 12 12 13 7 7 7 11 11 25 7 7 7 12 12 27 8 8 8 9 9 29 8 8 8 10 10 31 8 8 8 16 16 17 7 7 7 19 19 33 7 7 7 20 20 35 13 13 13 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 3 3 5 2 2 4 1 1 5 1 1 23 6 6 22 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 22 47 21 46 46 23 10 14 15 14 15 15 12 13 24 13 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 17 18 17 18 18 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 5 14 14 4 15 15 5 6 6 23 48 48 22 49 49 89.5866 112.8245 124.0869 119.7651 116.1463 111.4662 109.6498 109.7323 109.3103 107.7021 110.8043 109.621 109.1735 112.3438 107.8835 112.3287 107.9199 106.9797 112.7121 109.8951 109.4031 109.6145 109.4762 105.4846 112.3326 109.4631 110.325 109.1152 109.8159 105.5572 111.7445 110.1004 110.0342 109.0753 110.0369 105.6668 111.4002 110.0886 110.0954 110.1732 109.1969 105.7283 109.4132 111.6296 109.4026 109.1286 108.0593 109.1357 114.0189 108.0946 108.9444 109.1707 110.579 105.6712 114.1403 109.5926 109.3481 110.2595 108.9252 104.0885 111.6155 111.1434 111.7961 107.2935 107.6606 107.0886 111.2467 111.6744 111.6279 107.2698 107.2352 107.5461 111.6404 111.1804 111.7943 107.3158 107.5915 107.0716 120.8946 127.0307 112.0438 118.8172 109.9616 131.2186 118.1567 112.606 129.2346 110.0835 121.392 128.5244 116.237 116.6724 127.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 47 47 21 21 46 46 19 19 46 46 23 23 21 21 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 14 14 14 12 12 12 13 13 13 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 12 12 12 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 16 16 16 17 17 17 7 7 33 33 34 34 7 7 35 35 36 36 1 1 48 48 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 21 21 22 22 20 20 19 19 19 19 21 21 21 21 21 21 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 5 6 23 48 4 15 3 14 3 14 1 6 1 6 1 5 22 49 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 16 17 18 16 17 18 16 17 18 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 3 5 3 5 3 5 2 4 2 4 2 4 6 49 6 49 179.2143 -0.2462 1.0043 -178.9127 1.6154 -177.8647 -10.8121 171.0722 168.7012 -9.4145 146.0454 -34.5976 -33.4839 145.8731 -0.5658 -179.9517 1.4259 -179.2937 52.9325 175.5129 -69.1155 171.0373 -66.3823 48.9893 -68.7179 53.8624 169.2341 -53.5748 67.8012 -176.4617 -172.9344 -51.5584 64.1787 67.175 -171.449 -55.7119 58.9487 -179.4623 -65.0942 178.2558 -60.1552 54.2129 -61.107 60.4821 174.8501 178.2779 54.063 -59.442 57.3271 -66.8878 179.6072 -61.4092 174.3759 60.8709 56.5483 177.9227 -66.0039 -178.1554 -56.781 59.2924 -60.4843 60.8901 176.9635 -57.2106 65.3177 -178.5051 177.4843 -59.9874 56.1898 59.7989 -177.6728 -61.4956 177.2911 -61.8115 59.0878 -59.1573 61.7402 -177.3606 59.0848 179.9823 -59.1185 -55.8778 -177.8435 66.6729 -178.6154 59.419 -56.0647 66.129 -55.8367 -171.3204 57.1701 -65.3095 178.9869 -64.4048 173.1156 57.412 -179.6569 57.8636 -57.84 -56.8711 -176.6116 63.7865 -179.2759 60.9836 -58.6183 62.1669 -57.5736 -177.1755 -179.8749 -60.0545 60.3802 -58.8117 61.0087 -178.5566 59.0705 178.8909 -60.6744 56.887 176.6978 -63.6979 -62.1577 57.653 177.2573 179.2896 -60.8996 58.7047 9.0718 -172.9537 -111.9203 66.0542 132.2308 -49.7947 -150.9501 29.6556 -27.0931 153.5125 86.5386 -92.8558 -1.588 179.2181 178.3215 -0.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 15672 LenP2D= 48288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00106 0.00237 0.00275 0.00313 0.00387 0.00456 0.00511 0.00546 0.00583 0.00661 0.01103 0.01492 0.01746 0.01807 0.02032 0.02063 0.02149 0.02307 0.02668 0.03241 0.03546 0.03747 0.03820 0.03861 0.04135 0.04395 0.04516 0.04614 0.04675 0.04788 0.04834 0.04910 0.04985 0.05164 0.05229 0.05302 0.05330 0.05344 0.05402 0.05505 0.05519 0.05530 0.05657 0.05842 0.05956 0.06114 0.06367 0.07330 0.08228 0.08253 0.08364 0.08489 0.08614 0.09051 0.09255 0.09410 0.09748 0.10392 0.12265 0.12737 0.12934 0.13541 0.14399 0.14517 0.15056 0.15148 0.15866 0.15916 0.15994 0.16005 0.16012 0.16036 0.16050 0.16096 0.16140 0.16371 0.16671 0.16874 0.18016 0.20351 0.20620 0.21270 0.22498 0.23407 0.23451 0.24238 0.25360 0.25979 0.26053 0.26629 0.27403 0.27593 0.27665 0.27863 0.28138 0.28429 0.28585 0.28869 0.29030 0.29701 0.30296 0.30754 0.31374 0.31595 0.31844 0.32186 0.32446 0.32549 0.32689 0.32815 0.32892 0.32964 0.33167 0.33243 0.33406 0.33570 0.33946 0.34247 0.34261 0.34285 0.34311 0.34338 0.34398 0.34420 0.34824 0.35027 0.35307 0.36649 0.37378 0.37676 0.44181 0.44877 0.45808 0.48532 0.49527 0.49721 0.53971 0.57262 0.85312 0.98299 RFO step: Lambda=-2.09780718D-08. 1 2 0.00090125 0.00000054 0.00000043 0.00000005 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 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 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2.05477 2.06089 1.50627 1.91614 2.22228 2.01404 2.04471 1.95276 1.89444 1.91951 1.89007 1.88439 1.93445 1.94062 1.90451 1.98996 1.86302 1.98911 1.86272 1.84480 1.98769 1.92205 1.87670 1.92420 1.90080 1.84626 1.98820 1.87806 1.92428 1.89491 1.91550 1.85774 1.96011 1.92697 1.91685 1.88285 1.92123 1.85254 1.95451 1.92369 1.92509 1.91702 1.88514 1.85541 1.91484 1.95985 1.91246 1.89714 1.87852 1.89916 2.01088 1.91472 1.87137 1.93145 1.84863 1.88046 1.98966 1.91094 1.89219 1.89583 1.88279 1.89001 1.93910 1.92358 1.95749 1.88124 1.88602 1.87349 1.92001 1.95179 1.95279 1.87460 1.87355 1.88771 1.93879 1.92463 1.95711 1.88134 1.88514 1.87392 2.17078 2.14019 1.97219 2.10387 1.97576 2.20353 2.04640 1.98765 2.24913 1.93893 2.09582 2.24843 2.03917 2.06654 2.17747 -3.14124 -0.00110 0.00169 -3.13486 0.00117 3.13547 -0.00647 -3.14088 3.06209 -0.07231 3.04226 -0.09763 -0.02520 3.11810 0.00019 3.14012 0.00123 3.13917 0.90468 3.07641 -1.20307 2.96269 -1.14877 0.85494 -1.19669 0.97504 2.97875 -0.91137 1.19021 -3.07371 -2.99157 -0.88999 1.12927 1.16223 -3.01937 -1.00011 1.02237 -3.06765 -1.03020 3.08659 -1.00343 1.03403 -1.07102 1.12215 -3.12359 -3.11798 1.03774 -1.02085 1.08896 -1.03850 -3.09710 -1.00720 -3.13467 1.08992 0.95953 3.06167 -1.18453 -3.07753 -0.97539 1.06160 -1.04734 1.05480 3.09178 -0.96263 1.17705 -3.06265 3.07395 -1.06956 0.97393 1.04443 -3.09908 -1.05559 3.08973 -1.08174 1.03089 -0.99096 1.12076 -3.04980 1.04897 -3.12249 -1.00986 -0.96866 -3.09613 1.17293 -3.13924 1.01649 -0.99765 1.12555 -1.00191 -3.01605 0.97879 -1.16468 3.10192 -1.11331 3.02640 1.00982 -3.13732 1.00240 -1.01419 -0.91636 -3.00042 1.19654 -3.06551 1.13362 -0.95260 1.16346 -0.92060 -3.00682 -3.12659 -1.04506 1.07575 -1.00472 1.07680 -3.08557 1.03634 3.11786 -1.04451 0.95283 3.03750 -1.15846 -1.12851 0.95616 3.04338 3.10177 -1.09676 0.99047 -1.53134 1.60321 2.56733 -0.58130 0.53397 -2.61467 -1.83045 1.30335 0.30533 -2.84406 2.35034 -0.79905 -0.00209 -3.13976 3.13390 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004257 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.376422e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 22 23 21 22 20 47 19 20 19 21 46 21 23 9 10 14 15 11 12 13 24 11 25 26 12 27 28 29 30 31 32 16 17 18 19 33 34 20 35 36 37 38 39 40 41 42 43 44 45 23 48 49 1.8798 1.7987 1.3901 0.9971 1.2578 1.2631 1.4155 1.3914 1.0385 1.3172 1.4012 1.5582 1.5582 1.5693 1.5765 1.5532 1.5536 1.5785 1.1155 1.5476 1.1063 1.1086 1.5479 1.1098 1.1088 1.1053 1.1087 1.1077 1.1055 1.5556 1.5534 1.5551 1.537 1.106 1.1043 1.5083 1.0995 1.1055 1.1072 1.1062 1.1048 1.1064 1.1055 1.1054 1.1071 1.1063 1.1046 1.3829 1.0873 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 20 19 19 21 21 9 9 9 10 10 14 11 11 11 12 12 13 7 7 7 11 11 25 7 7 7 12 12 27 8 8 8 9 9 29 8 8 8 10 10 31 8 8 8 16 16 17 7 7 7 19 19 33 7 7 7 20 20 35 13 13 13 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 3 3 5 2 2 4 1 1 5 1 1 23 6 6 22 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 22 47 21 46 46 23 10 14 15 14 15 15 12 13 24 13 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 17 18 17 18 18 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 5 14 14 4 15 15 5 6 6 23 48 48 22 49 49 86.3009 109.7825 127.3257 115.3995 117.1528 111.8848 108.5421 109.9817 108.2951 107.9667 110.8368 111.1862 109.1198 114.0164 106.7436 113.9669 106.7262 105.7008 113.8839 110.1265 107.5285 110.2493 108.9082 105.782 113.918 107.6053 110.2519 108.5707 109.749 106.4396 112.3043 110.4108 109.8266 107.8801 110.0782 106.1406 111.9871 110.2181 110.299 109.8377 108.0092 106.3082 109.7133 112.2905 109.5741 108.6991 107.6301 108.8157 115.2106 109.7046 107.2214 110.6631 105.9221 107.7458 113.9989 109.4917 108.4196 108.6205 107.8706 108.2893 111.1037 110.2114 112.1558 107.7869 108.0602 107.3443 110.0096 111.8282 111.8865 107.4056 107.3459 108.1587 111.0824 110.2738 112.1394 107.7905 108.0091 107.3674 124.3756 122.6229 113.0002 120.543 113.198 126.2576 117.2488 113.8842 128.8669 111.0938 120.0842 128.8212 116.8363 118.4042 124.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 47 47 21 21 46 46 19 19 46 46 23 23 21 21 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 14 14 14 12 12 12 13 13 13 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 12 12 12 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 16 16 16 17 17 17 7 7 33 33 34 34 7 7 35 35 36 36 1 1 48 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 21 21 22 22 20 20 19 19 19 19 21 21 21 21 21 21 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 5 6 23 48 4 15 3 14 3 14 1 6 1 6 1 5 22 49 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 16 17 18 16 17 18 16 17 18 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 3 5 3 5 3 5 2 4 2 4 2 4 6 49 6 -179.9755 -0.0694 0.0965 -179.6025 0.0715 179.6524 -0.3976 -179.9834 175.4411 -4.1447 174.2043 -5.6854 -1.5709 178.5394 0.0221 179.9148 0.0591 179.8552 51.8406 176.2715 -68.9243 169.755 -65.8142 48.9901 -68.5607 55.8702 170.6745 -52.2154 68.1988 -176.108 -171.4032 -50.989 64.7042 66.5959 -172.9899 -57.2967 58.5816 -175.7643 -59.0232 176.8515 -57.4944 59.2467 -61.3632 64.291 -178.9679 -178.6572 59.4491 -58.504 62.3824 -59.5112 -177.4644 -57.7165 -179.6102 62.4367 54.9809 175.4273 -67.8628 -176.3268 -55.8804 60.8295 -60.0041 60.4423 177.1522 -55.1498 67.4458 -175.471 176.1304 -61.274 55.8092 59.8464 -177.558 -60.4749 177.0855 -61.9205 59.1248 -56.7223 64.2717 -174.683 60.1576 -178.8484 -57.8031 -55.5108 -177.4097 67.191 -179.8758 58.2254 -57.1739 64.4793 -57.4196 -172.8188 56.0729 -66.7387 177.7188 -63.7983 173.3901 57.8476 -179.7634 57.425 -58.1175 -52.452 -171.859 68.6089 -175.5893 65.0038 -54.5283 66.7107 -52.6963 -172.2284 -179.0902 -59.8283 61.6855 -57.5148 61.7471 -176.7391 59.4296 178.6915 -59.7946 54.6495 174.0879 -66.3194 -64.6022 54.8363 174.4289 177.7734 -62.7882 56.8045 -87.7144 91.8797 147.1271 -33.2788 30.6186 -149.7874 -104.8775 74.6748 17.4952 -162.9524 134.6614 -45.7862 -0.1131 -179.8948 179.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 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5.245252 5.658614 3.867363 2.371765 7.066090 9.864199 7.502364 8.460364 8.696693 9.532767 11.176654 6.320250 6.495085 12.339329 11.137490 11.731015 5.014498 6.427114 2.516489 0.000000 2.634047 7.927996 4.368968 5.967144 3.611010 1.401200 6.728892 9.436943 6.945623 8.185032 8.207674 9.278379 10.779278 5.907322 6.414634 11.974514 10.886723 11.187927 4.446311 6.616896 2.252600 1.382890 0.000000 9.184022 5.742340 5.703268 6.465819 6.620835 8.360940 3.380162 1.115491 2.779034 2.771941 2.157558 2.157637 2.165380 4.467964 4.455581 2.741692 3.521962 2.718433 5.530884 5.524518 7.828601 10.220897 9.682765 0.000000 6.023827 5.127739 2.746540 4.766944 3.716321 4.880801 2.199582 3.532068 1.106271 3.499988 2.191832 3.980200 4.810885 2.850433 2.738221 6.078258 5.238701 5.106831 2.790065 4.158741 4.558284 6.735900 6.108530 3.784628 0.000000 7.166281 5.553108 3.160289 5.338404 4.504756 5.926877 2.167416 2.845731 1.108643 2.806679 2.176293 3.379070 4.286460 2.672721 3.489794 5.255230 5.195740 4.572790 3.244264 4.729477 5.582084 7.969154 7.275645 2.592012 1.766369 0.000000 7.686970 4.476886 4.663232 4.677533 5.066121 7.170670 2.169253 2.830006 2.801738 1.109823 3.363502 2.172980 4.271348 2.648349 3.522630 4.560114 5.200089 5.220091 4.100507 4.068078 6.427320 8.917076 8.515550 2.570707 3.814273 2.622010 0.000000 6.996269 2.881705 5.199809 3.407991 4.757236 7.124518 2.203020 3.527297 3.503180 1.108770 3.978404 2.187498 4.805745 2.805168 2.803653 5.078502 5.260947 6.068083 4.262777 2.749782 6.124395 8.471542 8.347391 3.776928 4.361737 3.821228 1.776955 0.000000 8.381931 6.030919 5.053720 6.518206 6.121268 7.339321 3.531391 2.198091 2.160385 3.958369 1.105307 3.499957 2.852813 4.711966 4.112856 4.269622 3.489288 2.700946 5.144762 5.561218 7.025140 9.137118 8.524386 2.496042 2.487222 2.462519 4.172138 5.015896 0.000000 7.504180 4.531275 5.185924 5.325423 5.531088 7.024186 2.917739 2.193111 2.191441 3.406787 1.108676 2.834249 2.883442 4.379952 2.857529 4.315389 2.826905 3.470037 4.892531 4.230817 6.458182 8.480317 8.122361 3.085359 2.516168 3.095821 4.073290 4.249909 1.769800 0.000000 7.993758 3.057725 6.230514 4.622980 5.990592 8.109956 2.910818 2.197720 3.405140 2.187830 2.835934 1.107684 2.891982 4.352676 2.883781 3.442162 2.864249 4.332842 5.498625 3.434284 7.200642 9.378265 9.258314 3.088109 4.245578 4.081181 3.091277 2.507314 3.855766 2.690362 0.000000 9.099881 4.283478 6.709207 5.597636 6.800038 8.984336 3.533272 2.197105 3.964001 2.162427 3.499187 1.105477 2.849935 4.685054 4.152455 2.672196 3.523061 4.251258 6.068950 4.599437 8.124385 10.476145 10.242832 2.494724 5.018640 4.191054 2.463008 2.482431 4.355757 3.852129 1.771085 0.000000 5.040355 3.839589 3.289811 2.555811 2.581947 4.904157 2.203669 5.054573 3.520467 2.737214 4.780469 4.236942 6.579092 1.105978 2.868219 7.184491 7.073945 7.520625 2.187540 2.772880 3.948659 6.363202 6.143692 5.129951 3.866042 3.687204 2.927166 2.553752 5.637970 5.098884 4.550177 4.833987 0.000000 6.090360 5.106617 2.579606 4.179376 3.308094 5.132853 2.169814 4.447499 2.750542 2.712921 4.136509 4.114719 6.022627 1.104265 3.529090 6.664783 6.836298 6.672866 2.124399 4.088245 4.567382 7.075615 6.512821 4.198647 3.181139 2.398861 2.360538 3.129561 4.751973 4.794260 4.766777 4.720423 1.785239 0.000000 6.022340 2.443800 4.935618 3.308453 4.333783 6.243410 2.202526 3.341751 2.760679 2.810967 2.770469 2.816417 4.317701 3.542777 1.099548 5.365830 4.038461 5.369143 4.153888 2.131448 5.338882 7.323766 7.267091 4.217055 3.050680 3.803279 3.840679 3.129241 3.757529 2.190343 2.246401 3.816611 3.857158 4.349712 0.000000 4.414878 3.219638 3.597916 2.716918 2.744010 4.472271 2.192909 4.491965 2.738514 3.524678 3.498512 4.139950 5.698453 2.834698 1.105508 6.839338 5.607374 6.497378 2.806157 2.126146 3.599085 5.594954 5.481267 5.118880 2.470643 3.700370 4.339036 3.821439 4.278343 3.137190 3.872128 5.171823 3.251876 3.816037 1.787198 0.000000 11.345731 6.923155 8.144191 8.187446 8.873360 10.760499 5.511090 2.754593 5.169860 4.441596 4.216284 3.290102 2.210443 6.652197 6.339196 1.107228 3.503786 2.816886 7.874439 7.148099 10.133204 12.514637 12.068094 2.471121 6.169355 5.058397 4.267768 5.098464 4.443846 4.799996 3.963552 2.787077 7.091626 6.379428 5.855085 7.166843 0.000000 12.105715 7.355252 9.272310 8.945417 9.843507 11.689046 6.487948 3.527259 6.082229 5.552812 4.802609 4.115878 2.198292 7.834245 6.968887 1.106204 2.807987 2.685423 8.970056 7.782733 11.036375 13.287199 12.920660 3.710060 6.964197 6.212313 5.662372 6.153883 4.943623 5.048829 4.366843 3.725498 8.276630 7.741557 6.237843 7.756961 1.788281 0.000000 10.948490 5.862856 8.470196 7.517319 8.729833 10.785468 5.385791 2.901586 5.386794 4.229448 4.356576 2.805585 2.221839 6.691713 5.819485 1.104779 2.750769 3.495429 7.967578 6.395837 9.991949 12.273094 12.018595 3.234515 6.370337 5.609477 4.452092 4.624697 4.881675 4.569705 3.022246 2.168115 6.953305 6.686719 5.169113 6.751165 1.790234 1.781258 0.000000 11.044783 6.501251 8.892972 8.219000 9.177528 10.849238 6.128042 3.557378 5.656809 5.661294 4.169650 4.176133 2.193967 7.671190 6.070691 2.741325 1.106421 2.759233 8.543578 6.965098 10.192919 12.168344 11.921862 4.343732 6.262973 6.191672 6.185597 6.268538 4.327198 3.845300 3.863388 4.336052 8.165285 7.899313 5.093937 6.670986 3.785613 2.565931 3.030313 0.000000 9.670091 4.756283 7.918736 6.586363 7.864316 9.742477 4.852961 2.872232 4.782085 4.311851 3.539598 2.871027 2.216409 6.397659 4.634825 2.803582 1.105550 3.510313 7.365324 5.330414 8.939196 10.942932 10.813877 3.869145 5.466341 5.461950 5.031003 4.742955 4.139605 3.098229 2.256903 3.122705 6.736040 6.760275 3.656293 5.379849 3.804164 3.214718 2.572326 1.782754 0.000000 9.450845 5.533255 7.426397 6.975458 7.674818 9.200182 4.889475 2.887772 4.312157 4.834545 2.860884 3.599808 2.217039 6.438005 4.673754 3.509041 1.105416 2.790360 7.105962 5.747219 8.592887 10.486976 10.226819 3.870042 4.733611 5.028777 5.490881 5.534680 3.075247 2.248466 3.190708 4.202701 7.022009 6.792493 3.693386 5.102266 4.384438 3.807109 3.799972 1.781964 1.790507 0.000000 11.056120 7.722654 7.410362 8.640015 8.610212 10.014788 5.545378 2.768119 4.502428 5.165359 3.356544 4.210822 2.209662 6.694932 6.370393 2.798107 3.505488 1.107050 7.498425 7.600868 9.665696 11.909609 11.271343 2.459341 5.182025 4.326760 5.024257 6.156716 2.882648 4.030495 4.814161 4.406585 7.477088 6.414385 5.880477 6.848392 2.651385 3.066165 3.846069 3.791337 4.384283 3.805141 0.000000 11.825507 8.012758 8.676458 9.291836 9.601080 11.043412 6.492104 3.527999 5.561601 6.077586 4.124315 4.801821 2.198776 7.846797 6.964224 2.703505 2.791882 1.106281 8.649842 8.130858 10.619143 12.738991 12.219945 3.706032 6.169780 5.678326 6.190418 6.957810 3.738414 4.369644 5.060646 4.935793 8.557063 7.753389 6.227443 7.459341 3.121244 2.404516 3.703842 2.563945 3.804571 3.166435 1.788240 0.000000 10.377733 7.284249 7.193914 8.251059 8.209013 9.449478 5.376347 2.878815 4.210923 5.363639 2.802533 4.350309 2.221085 6.689398 5.815004 3.497119 2.770277 1.104555 7.267497 7.150478 9.120662 11.162934 10.590097 3.173258 4.622682 4.411561 5.548867 6.355575 2.150421 3.054428 4.599476 4.864341 7.522010 6.668996 5.165101 6.116867 3.853789 3.701445 4.382865 3.085952 3.807979 2.575517 1.789330 1.781402 0.000000 2.826717 3.955832 3.241933 1.856441 1.038458 3.323588 3.260754 6.295294 4.316119 4.386194 5.560575 5.612813 7.721504 2.508638 2.903983 8.610768 7.864490 8.593001 2.084010 2.612176 2.081614 4.272379 4.316118 6.628190 4.108856 4.821966 4.895776 4.237605 6.344285 5.515616 5.562011 6.424623 2.256541 3.499993 3.965159 2.585647 8.722936 9.641508 8.394982 8.958768 7.511847 7.529715 8.732446 9.619544 8.340813 0.000000 6.039545 0.997139 6.774434 2.374173 5.156738 7.393518 4.251770 5.896700 5.611956 4.159652 5.928798 4.572291 6.799021 4.775933 3.285458 7.241751 6.446311 8.185316 5.581179 1.965928 6.127894 7.780489 8.205977 6.603601 6.005279 6.393494 5.119081 3.405889 7.010924 5.528123 3.919728 4.965203 4.193934 5.661672 3.424591 3.987129 7.679587 8.127244 6.554994 7.348672 5.580156 6.470316 8.643885 8.930343 8.260676 4.208438 0.000000 2.525565 8.405700 6.325758 6.471871 4.913694 3.416652 8.084558 10.859609 8.532651 9.464844 9.679025 10.506958 12.136538 7.374392 7.418413 13.313600 12.020882 12.698079 6.094827 7.268748 3.587951 1.087336 2.231582 11.254827 7.750526 9.032084 9.957145 9.435318 10.114756 9.400995 10.293888 11.450199 7.369625 8.148330 8.200594 6.512926 13.525696 14.246408 13.225460 13.032240 11.802610 11.340385 12.914279 13.686763 12.103838 5.231602 8.482025 0.000000 3.695869 8.948552 4.891956 7.022961 4.549429 2.146283 7.541398 10.131350 7.595357 9.021154 8.843454 10.093238 11.452410 6.712943 7.315209 12.687841 11.599844 11.740268 5.200473 7.626908 3.251424 2.195772 1.090576 10.325827 6.694686 7.846768 9.288585 9.257514 9.046316 8.796875 10.118087 11.072314 7.035841 7.215845 8.135326 6.353083 12.751598 13.613008 12.802404 12.615298 11.604255 10.900244 11.782325 12.766954 11.088975 5.332684 9.262868 2.686747 0.000000 0.5084128 0.1036627 0.0952970 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= 267 267 268 268 268 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 15846 LenP2D= 48909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.43D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 271 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1394.61060659320 -1394.30976287012 0.300843723071 -1394.97358991859 -0.663827048469 -1395.11221298959 -0.138623070999 -1395.25053998040 -0.138326990802 -1395.25947860803 -0.008938627639 -1395.26133962600 -0.001861017970 -1395.26168015139 -0.000340525391 -1395.26170166678 -0.000021515387 -1395.26202054176 -0.000318874979 -1395.26202149954 -0.000000957780 -1395.26202044503 0.000001054510 -1395.26202550714 -0.000005062107 -1395.26202568976 -0.000000182622 -1395.26202569878 -0.000000009020 -1395.26202569915 -0.000000000372 -1395.26202569929 -0.000000000134 -1395.26202569925 0.000000000036 -1395.26202570 18 1.390306712553e+03 -7.531286281967e+03 2.615663431060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. 1.71811326e-01 -1.27496335e-01 9.53724087e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006367567 -0.030481939 0.027833304 0.016812564 -0.009980294 -0.024011427 -0.000491288 0.007779488 -0.071404938 -0.034148252 -0.017003188 0.056830336 0.000536382 0.005345388 -0.002758168 0.000085632 0.005832767 -0.006870023 -0.011587818 -0.001019795 0.006115872 0.003885664 -0.000377241 -0.003030070 -0.006016249 0.004194715 -0.007645592 0.001105116 -0.004151880 0.002581680 0.000239189 0.006298565 -0.001648058 0.004329790 -0.001171212 0.004906768 0.002122040 0.004362094 0.003279036 0.010890729 -0.007164014 0.009235366 0.002549826 0.016245180 -0.013650977 0.001187289 -0.001510058 -0.001284155 -0.000455417 -0.000991783 -0.000790459 0.000367949 -0.000663306 -0.002189713 -0.016471158 -0.007019667 0.069582172 0.024907110 0.007130780 -0.041344941 0.001126746 0.004688285 -0.002613597 -0.012385954 0.002733619 -0.003185750 0.022882918 0.013895937 -0.012940617 0.000179246 -0.001679566 -0.001756502 0.002497772 -0.001597419 0.002607650 0.001168738 0.000344193 0.003412477 -0.000791600 0.002670125 -0.000010693 -0.001236991 -0.000453454 -0.000071121 -0.001840155 -0.001333792 0.000872945 -0.000171053 -0.000070754 0.000533866 -0.000760727 0.000090486 -0.000238805 -0.002177535 -0.000271830 0.000260970 -0.001085446 0.006116511 -0.003657602 -0.001637035 0.002147998 -0.002033169 -0.005917912 -0.006643852 0.005498649 0.004502074 -0.002299513 0.007908052 -0.002884305 0.005206287 0.006235402 0.006488245 0.002136263 -0.003488413 0.001206763 -0.005851385 0.001741642 0.006741841 0.002449642 -0.001534127 0.000740366 -0.006535594 0.001682186 -0.003516394 0.000932047 -0.005526582 -0.002497540 0.004561873 0.006835357 0.007438473 0.000595741 -0.001967497 -0.002810838 0.001189468 -0.005106277 0.004563272 0.000098271 -0.001093362 -0.002951002 0.001448352 0.003466652 -0.007617346 -0.000587699 0.000687662 -0.002736153 0.000365160 -0.000255408 0.071404938 0.012612969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.28682057663 -1395.28686180873 -0.000041232104 -1395.28686225222 -0.000000443488 -1395.28767621941 -0.000813967195 -1395.28768071053 -0.000004491116 -1395.28767775701 0.000002953516 -1395.28768215888 -0.000004401862 -1395.28768230935 -0.000000150473 -1395.28768231538 -0.000000006035 -1395.28768231664 -0.000000001255 -1395.28768231683 -0.000000000195 -1395.28768231686 -0.000000000028 -1395.28768231689 -0.000000000034 -1395.28768232 13 1.389314796709e+03 -7.568962336648e+03 2.634772698889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. (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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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 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74108 1.22729 0.97838 1.00725 1.09298 0.84835 1.79455 1.79705 1.80319 0.21109 0.21050 0.21016 0.65333 0.68818 0.75890 0.46215 0.54397 0.75679 1.13238 0.85934 0.95743 0.88569 1.18167 1.02691 1.23448 0.40615 0.23680 0.47300 1.13254 0.85913 0.97856 0.85499 1.25076 1.05551 1.06500 0.40352 0.21689 0.36769 1.13249 0.85922 0.96849 0.86634 1.06959 1.26491 1.05404 0.25565 0.44566 0.36227 1.15916 0.83106 0.82634 0.73705 0.99384 1.02321 1.10631 0.15614 0.14533 0.37743 1.15975 0.83035 0.89038 0.72638 0.92537 1.09347 0.90951 0.03080 0.18887 0.22194 1.17444 0.81395 0.72624 0.51535 0.85466 0.84342 0.84455 -0.07632 -0.04845 -0.07880 1.17437 0.81406 0.72024 0.59927 0.85618 0.87072 0.87116 -0.02552 0.03633 0.03317 1.17428 0.81410 0.71819 0.68373 0.89155 0.86767 0.90259 0.14599 0.12118 0.20363 1.17429 0.81409 0.71832 0.67656 0.85636 0.91865 0.88248 0.06979 0.22676 0.15829 1.17426 0.81412 0.71691 0.66953 0.85751 0.92192 0.88541 0.07020 0.24921 0.16703 1.17426 0.81411 0.71672 0.67355 0.87681 0.88710 0.90169 0.13599 0.14006 0.19701 1.17442 0.81399 0.72412 0.50507 0.84918 0.85022 0.84841 0.02129 -0.06545 -0.05397 1.17425 0.81404 0.71935 0.71655 0.85817 0.93971 0.88546 0.10163 0.28338 0.17028 1.17421 0.81409 0.72303 0.68649 0.95422 0.84453 0.89999 0.26978 0.07629 0.15335 1.17427 0.81424 0.72390 0.71515 0.88769 0.91652 0.89487 0.19257 0.23797 0.19332 1.17426 0.81425 0.72288 0.71628 0.91660 0.89674 0.88969 0.23824 0.19963 0.19215 1.17427 0.81424 0.72387 0.71470 0.91549 0.87318 0.91095 0.23431 0.15467 0.23072 1.17457 0.81396 0.78659 0.29514 0.85892 0.84006 0.76822 0.10939 0.03112 0.15784 1.17473 0.81380 0.81418 0.25621 0.79269 0.87201 0.73966 0.06663 0.10327 0.15738 1.17449 0.81422 0.77391 0.44386 0.85715 0.83423 0.83854 0.03035 0.19001 0.18360 1.17444 0.81422 0.75850 0.58984 0.86981 0.87952 0.85045 0.19386 0.07171 0.28447 1.17444 0.81426 0.77328 0.40336 0.84792 0.92422 0.81508 0.10968 0.10888 0.19559 0.51477 0.31222 0.51367 0.24616 0.51211 0.26958 0.51283 0.28238 0.51581 0.27682 0.51609 0.26222 0.51683 0.27494 0.51569 0.26297 0.51660 0.26647 0.51204 0.23999 0.50854 0.24221 0.51128 0.22281 0.50674 0.22594 0.51112 0.27806 0.51103 0.27893 0.51342 0.26881 0.51064 0.27774 0.51276 0.26867 0.51284 0.26881 0.51106 0.27797 0.51100 0.28014 0.51335 0.26812 0.46793 0.15058 0.47069 0.14440 0.50535 0.22794 0.51102 0.23001 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.214806 -0.393846 -0.184602 -0.278649 -0.355873 0.023174 0.430951 0.050024 -0.522912 -0.495602 -0.526111 -0.517301 0.332716 -0.662819 -0.595995 -0.750509 -0.760718 -0.746392 0.164192 0.209440 -0.140341 -0.486808 -0.166707 0.173012 0.240163 0.218312 0.204796 0.207369 0.221688 0.208230 0.221337 0.216922 0.247968 0.249252 0.265913 0.267320 0.210817 0.210034 0.217774 0.211620 0.218567 0.218343 0.210979 0.208854 0.218527 0.381490 0.384907 0.266713 0.258974 0.00000 1.57535632e+00 -1.55089882e+00 -9.85477771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0042 -3.9420 -0.2505 5.6245 -146.4981 -148.3360 -144.0667 9.5647 8.8107 -2.7855 -0.1979 -2.0357 2.2336 9.5647 8.8107 -2.7855 16.4020 -97.2671 -5.4169 67.3834 -27.2806 -66.5054 28.0317 -8.2256 -0.4446 -0.9584 -11371.9774 -1925.9035 -996.5269 -697.3717 364.7980 -824.1660 11.2513 -36.1625 72.8061 -2497.0102 -2191.6752 -511.2253 23.2504 56.6861 -269.3506 0 -1395.2876823 3.322E-9 1.307E-5 -0.1471041,-1.5134932,1.6605973,7.1111561,6.5505672,-2.0709439 C01 [X(C17H26N2O3S1)] 1.5753563 -1.5508988 -0.0985478 @ -0.000002163 0.000026651 0.000007200 -0.000044836 0.000018921 0.000015109 -0.000000879 0.000011240 0.000001908 -0.000040803 -0.000002190 0.000026087 -0.000032504 0.000004735 0.000027595 0.000015486 -0.000009238 0.000027986 0.000013951 0.000021257 0.000014209 -0.000010931 -0.000001950 -0.000006760 -0.000002591 -0.000000637 -0.000007797 0.000003210 -0.000001326 0.000002456 0.000002193 0.000002828 0.000004665 -0.000000844 0.000006866 0.000000930 0.000000890 -0.000000643 -0.000010751 -0.000008961 0.000001335 -0.000001744 -0.000024054 -0.000043413 0.000003890 -0.000002216 -0.000001287 -0.000008937 0.000001726 -0.000003698 0.000004702 0.000006797 0.000004715 -0.000003260 0.000026833 0.000005153 0.000000364 0.000081132 0.000001974 -0.000031764 0.000001591 -0.000014001 -0.000011121 -0.000010730 -0.000009581 0.000020455 -0.000001405 0.000001799 -0.000014018 0.000003393 0.000003106 -0.000005135 0.000002202 -0.000003202 -0.000000434 0.000000531 0.000001339 -0.000004520 0.000005044 0.000008729 -0.000004511 0.000002100 0.000006885 0.000000808 -0.000001766 -0.000003221 0.000000886 -0.000003889 -0.000007819 -0.000006052 0.000000346 -0.000006932 -0.000005438 -0.000001782 0.000000862 -0.000002717 0.000004864 0.000005110 0.000011021 -0.000004112 0.000008655 0.000003204 0.000001705 -0.000001894 -0.000002028 0.000007113 0.000004293 0.000004679 0.000000911 0.000006082 -0.000008247 0.000005456 -0.000003656 -0.000010439 -0.000001049 0.000002539 -0.000005434 0.000000780 -0.000001563 -0.000006744 -0.000001697 -0.000004007 -0.000001337 -0.000008032 -0.000005412 -0.000006627 -0.000002277 -0.000000111 -0.000010310 0.000001142 -0.000004798 -0.000011720 -0.000003292 -0.000011219 -0.000009809 0.000018704 -0.000009196 -0.000006383 0.000008441 0.000004989 0.000007734 -0.000004339 -0.000006655 0.000011962 -0.000001392 -0.000002415 0.000006187 312.2584999999998 AuxInfo=1/0/N:16,17,18,11,12,9,10,23,22,14,15,8,19,20,21,13,7,6,5,3,2,4,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.3,18.2,20.1,22.1/rA:49SOO1O1NN2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s8;s7;s7;s13;s13;s13;s3s5s14;s2s4s15;s1s5s6;s1;s6s22;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265312 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:16,17,18,11,12,9,10,23,22,14,15,8,19,20,21,13,7,6,5,3,2,4,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.3,18.2,20.1,22.1/rA:49SOO1O1NN2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s8;s7;s7;s13;s13;s13;s3s5s14;s2s4s15;s1s5s6;s1;s6s22;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25175.inp" -scrdir="/scratch/" chk=000265312-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265312 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000076 0.068609 0.024630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.5870837135 290 668 290 91 91 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2584999999998 AuxInfo=1/0/N:16,17,18,11,12,9,10,23,22,14,15,8,19,20,21,13,7,6,5,3,2,4,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.3,18.2,20.1,22.1/rA:49SOO1O1NN2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s8;s7;s7;s13;s13;s13;s3s5s14;s2s4s15;s1s5s6;s1;s6s22;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.978280 0.000000 4.822855 6.178249 0.000000 3.955230 2.304852 4.759398 0.000000 2.804390 4.794494 2.365683 2.853850 0.000000 2.696965 7.031744 2.981531 5.104979 2.443558 0.000000 5.869430 3.453371 3.366464 3.275061 3.382971 5.455588 0.000000 8.761050 4.985192 5.772245 5.953693 6.380358 8.177879 3.072156 0.000000 6.600307 4.717403 3.265475 4.658708 4.114438 5.661418 1.558212 2.575309 0.000000 7.133965 3.437718 4.685367 3.905262 4.693531 6.903379 1.558166 2.571026 2.529840 0.000000 7.760583 4.954394 4.764073 5.540733 5.482889 7.000201 2.603070 1.553207 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1.257842 3.523313 1.415520 3.079691 2.622939 5.462092 3.090809 3.944820 4.594345 5.207754 6.978828 1.537024 3.152776 7.939099 7.448770 7.560224 0.000000 4.823379 1.390083 4.866256 1.263109 3.409033 5.666089 2.587379 4.886941 3.916750 3.112810 4.535521 3.858028 6.062493 3.080163 1.508304 6.813788 5.923886 7.238781 3.716143 0.000000 1.879794 5.831273 2.970166 3.822475 1.391378 1.317180 4.663303 7.559163 5.182430 6.045250 6.504277 7.208866 8.966563 3.812465 4.375535 10.043992 9.116834 9.570293 2.515562 4.479379 0.000000 1.798719 7.637165 5.245253 5.658615 3.867363 2.371765 7.066090 9.864199 7.502364 8.460364 8.696694 9.532767 11.176654 6.320250 6.495085 12.339329 11.137490 11.731015 5.014499 6.427115 2.516489 0.000000 2.634047 7.927997 4.368969 5.967145 3.611010 1.401200 6.728892 9.436943 6.945623 8.185032 8.207675 9.278379 10.779278 5.907323 6.414635 11.974514 10.886723 11.187927 4.446311 6.616897 2.252600 1.382890 0.000000 9.184023 5.742340 5.703268 6.465819 6.620836 8.360940 3.380162 1.115491 2.779034 2.771942 2.157557 2.157637 2.165380 4.467964 4.455581 2.741692 3.521961 2.718433 5.530884 5.524518 7.828601 10.220898 9.682765 0.000000 6.023827 5.127738 2.746539 4.766944 3.716321 4.880801 2.199582 3.532067 1.106270 3.499988 2.191832 3.980199 4.810885 2.850433 2.738220 6.078258 5.238701 5.106831 2.790065 4.158741 4.558284 6.735900 6.108530 3.784629 0.000000 7.166281 5.553108 3.160289 5.338403 4.504756 5.926877 2.167415 2.845731 1.108642 2.806679 2.176293 3.379070 4.286459 2.672721 3.489794 5.255230 5.195740 4.572790 3.244263 4.729477 5.582084 7.969154 7.275645 2.592013 1.766369 0.000000 7.686971 4.476886 4.663232 4.677532 5.066122 7.170671 2.169253 2.830005 2.801738 1.109822 3.363502 2.172980 4.271348 2.648349 3.522630 4.560114 5.200089 5.220091 4.100507 4.068078 6.427320 8.917077 8.515550 2.570707 3.814273 2.622010 0.000000 6.996270 2.881705 5.199810 3.407990 4.757237 7.124519 2.203020 3.527297 3.503181 1.108770 3.978406 2.187499 4.805746 2.805168 2.803653 5.078502 5.260948 6.068083 4.262777 2.749781 6.124396 8.471543 8.347392 3.776929 4.361738 3.821229 1.776956 0.000000 8.381931 6.030919 5.053719 6.518206 6.121268 7.339321 3.531391 2.198091 2.160385 3.958370 1.105307 3.499957 2.852813 4.711967 4.112856 4.269622 3.489288 2.700946 5.144762 5.561218 7.025140 9.137118 8.524386 2.496042 2.487223 2.462519 4.172138 5.015897 0.000000 7.504180 4.531274 5.185924 5.325423 5.531088 7.024186 2.917740 2.193111 2.191441 3.406788 1.108676 2.834249 2.883442 4.379952 2.857529 4.315389 2.826905 3.470037 4.892532 4.230817 6.458181 8.480317 8.122361 3.085359 2.516168 3.095821 4.073290 4.249910 1.769800 0.000000 7.993758 3.057724 6.230514 4.622980 5.990593 8.109957 2.910819 2.197720 3.405141 2.187830 2.835935 1.107684 2.891983 4.352676 2.883781 3.442162 2.864249 4.332842 5.498626 3.434285 7.200643 9.378266 9.258314 3.088109 4.245578 4.081181 3.091277 2.507315 3.855767 2.690363 0.000000 9.099882 4.283478 6.709207 5.597636 6.800039 8.984337 3.533272 2.197106 3.964002 2.162428 3.499187 1.105478 2.849935 4.685054 4.152455 2.672196 3.523061 4.251258 6.068950 4.599437 8.124385 10.476145 10.242833 2.494724 5.018641 4.191055 2.463008 2.482432 4.355758 3.852130 1.771085 0.000000 5.040355 3.839589 3.289810 2.555811 2.581947 4.904157 2.203668 5.054573 3.520467 2.737214 4.780470 4.236943 6.579092 1.105977 2.868219 7.184491 7.073945 7.520625 2.187539 2.772880 3.948659 6.363202 6.143692 5.129952 3.866041 3.687204 2.927167 2.553752 5.637970 5.098883 4.550177 4.833988 0.000000 6.090361 5.106618 2.579606 4.179376 3.308095 5.132853 2.169814 4.447499 2.750543 2.712920 4.136510 4.114719 6.022627 1.104266 3.529090 6.664783 6.836298 6.672866 2.124399 4.088246 4.567382 7.075615 6.512822 4.198647 3.181139 2.398861 2.360538 3.129561 4.751973 4.794260 4.766777 4.720424 1.785239 0.000000 6.022340 2.443799 4.935618 3.308452 4.333782 6.243410 2.202526 3.341751 2.760679 2.810967 2.770470 2.816417 4.317701 3.542776 1.099547 5.365831 4.038461 5.369143 4.153888 2.131448 5.338881 7.323766 7.267091 4.217055 3.050680 3.803279 3.840679 3.129241 3.757530 2.190343 2.246402 3.816612 3.857158 4.349712 0.000000 4.414878 3.219639 3.597917 2.716918 2.744010 4.472271 2.192910 4.491965 2.738515 3.524679 3.498513 4.139950 5.698453 2.834699 1.105510 6.839339 5.607374 6.497377 2.806157 2.126148 3.599085 5.594954 5.481267 5.118880 2.470642 3.700370 4.339037 3.821440 4.278343 3.137190 3.872129 5.171824 3.251876 3.816038 1.787198 0.000000 11.345731 6.923155 8.144191 8.187445 8.873360 10.760500 5.511090 2.754594 5.169860 4.441597 4.216283 3.290102 2.210443 6.652197 6.339196 1.107228 3.503786 2.816886 7.874439 7.148099 10.133204 12.514637 12.068094 2.471120 6.169355 5.058397 4.267767 5.098465 4.443846 4.799996 3.963552 2.787077 7.091626 6.379428 5.855085 7.166843 0.000000 12.105715 7.355251 9.272310 8.945417 9.843507 11.689047 6.487947 3.527259 6.082229 5.552812 4.802608 4.115878 2.198292 7.834245 6.968887 1.106203 2.807987 2.685423 8.970056 7.782732 11.036375 13.287199 12.920660 3.710059 6.964197 6.212313 5.662372 6.153884 4.943623 5.048830 4.366843 3.725498 8.276631 7.741557 6.237843 7.756961 1.788281 0.000000 10.948490 5.862855 8.470195 7.517318 8.729833 10.785468 5.385791 2.901586 5.386794 4.229448 4.356576 2.805585 2.221839 6.691713 5.819484 1.104779 2.750768 3.495429 7.967577 6.395836 9.991948 12.273094 12.018595 3.234515 6.370336 5.609477 4.452092 4.624698 4.881675 4.569705 3.022245 2.168114 6.953305 6.686719 5.169113 6.751165 1.790234 1.781258 0.000000 11.044783 6.501250 8.892972 8.218999 9.177528 10.849238 6.128042 3.557378 5.656809 5.661294 4.169650 4.176133 2.193967 7.671190 6.070690 2.741325 1.106421 2.759234 8.543578 6.965098 10.192919 12.168344 11.921862 4.343732 6.262973 6.191672 6.185597 6.268538 4.327199 3.845300 3.863388 4.336052 8.165285 7.899313 5.093938 6.670986 3.785613 2.565931 3.030313 0.000000 9.670091 4.756282 7.918736 6.586363 7.864316 9.742478 4.852961 2.872232 4.782085 4.311851 3.539598 2.871027 2.216410 6.397660 4.634825 2.803582 1.105550 3.510313 7.365325 5.330414 8.939196 10.942933 10.813878 3.869145 5.466341 5.461950 5.031003 4.742955 4.139605 3.098229 2.256903 3.122705 6.736040 6.760275 3.656294 5.379849 3.804164 3.214718 2.572326 1.782754 0.000000 9.450845 5.533255 7.426397 6.975459 7.674819 9.200183 4.889475 2.887772 4.312157 4.834546 2.860884 3.599808 2.217038 6.438006 4.673754 3.509041 1.105416 2.790359 7.105962 5.747220 8.592887 10.486977 10.226820 3.870041 4.733611 5.028777 5.490880 5.534681 3.075248 2.248466 3.190709 4.202701 7.022009 6.792494 3.693387 5.102267 4.384438 3.807108 3.799972 1.781963 1.790507 0.000000 11.056121 7.722654 7.410362 8.640014 8.610212 10.014789 5.545378 2.768119 4.502428 5.165359 3.356543 4.210822 2.209663 6.694933 6.370392 2.798107 3.505489 1.107051 7.498425 7.600868 9.665696 11.909609 11.271343 2.459341 5.182026 4.326760 5.024257 6.156717 2.882648 4.030496 4.814161 4.406585 7.477088 6.414384 5.880477 6.848392 2.651385 3.066165 3.846069 3.791338 4.384284 3.805141 0.000000 11.825507 8.012758 8.676457 9.291835 9.601080 11.043412 6.492104 3.528000 5.561601 6.077586 4.124314 4.801820 2.198776 7.846797 6.964223 2.703504 2.791882 1.106281 8.649842 8.130858 10.619143 12.738991 12.219945 3.706031 6.169780 5.678325 6.190417 6.957811 3.738413 4.369644 5.060646 4.935792 8.557063 7.753389 6.227443 7.459340 3.121244 2.404516 3.703841 2.563946 3.804571 3.166434 1.788240 0.000000 10.377733 7.284249 7.193914 8.251059 8.209014 9.449479 5.376347 2.878815 4.210923 5.363639 2.802533 4.350309 2.221085 6.689399 5.815004 3.497119 2.770277 1.104554 7.267498 7.150479 9.120662 11.162935 10.590098 3.173258 4.622683 4.411561 5.548867 6.355576 2.150421 3.054428 4.599477 4.864342 7.522010 6.668996 5.165101 6.116867 3.853789 3.701444 4.382865 3.085952 3.807979 2.575517 1.789330 1.781402 0.000000 2.826717 3.955832 3.241933 1.856441 1.038457 3.323588 3.260755 6.295294 4.316120 4.386194 5.560576 5.612813 7.721504 2.508638 2.903983 8.610769 7.864490 8.593001 2.084010 2.612176 2.081614 4.272379 4.316118 6.628190 4.108855 4.821966 4.895776 4.237606 6.344286 5.515616 5.562012 6.424624 2.256541 3.499994 3.965158 2.585647 8.722936 9.641508 8.394982 8.958768 7.511847 7.529715 8.732446 9.619544 8.340814 0.000000 6.039545 0.997140 6.774435 2.374173 5.156738 7.393518 4.251771 5.896700 5.611957 4.159652 5.928799 4.572291 6.799021 4.775933 3.285458 7.241751 6.446312 8.185316 5.581179 1.965928 6.127894 7.780489 8.205978 6.603602 6.005279 6.393495 5.119082 3.405889 7.010925 5.528124 3.919728 4.965204 4.193935 5.661673 3.424591 3.987130 7.679588 8.127244 6.554994 7.348672 5.580156 6.470317 8.643886 8.930343 8.260677 4.208438 0.000000 2.525564 8.405700 6.325758 6.471871 4.913693 3.416652 8.084558 10.859608 8.532651 9.464844 9.679026 10.506957 12.136537 7.374392 7.418413 13.313600 12.020882 12.698078 6.094828 7.268748 3.587951 1.087336 2.231582 11.254827 7.750526 9.032084 9.957145 9.435318 10.114756 9.400995 10.293889 11.450199 7.369624 8.148331 8.200593 6.512926 13.525696 14.246407 13.225459 13.032239 11.802609 11.340385 12.914279 13.686763 12.103838 5.231602 8.482025 0.000000 3.695868 8.948552 4.891957 7.022961 4.549429 2.146283 7.541397 10.131350 7.595357 9.021153 8.843454 10.093238 11.452410 6.712943 7.315209 12.687841 11.599843 11.740267 5.200473 7.626908 3.251424 2.195772 1.090575 10.325827 6.694686 7.846767 9.288585 9.257514 9.046316 8.796875 10.118088 11.072314 7.035840 7.215845 8.135325 6.353082 12.751598 13.613008 12.802403 12.615298 11.604255 10.900244 11.782325 12.766954 11.088975 5.332683 9.262867 2.686747 0.000000 C17H26N2O3S 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 0 312.2584999999998 AuxInfo=1/0/N:16,17,18,11,12,9,10,23,22,14,15,8,19,20,21,13,7,6,5,3,2,4,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.3,18.2,20.1,22.1/rA:49SOO1O1NN2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s8;s7;s7;s13;s13;s13;s3s5s14;s2s4s15;s1s5s6;s1;s6s22;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5084127 0.1036627 0.0952970 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= 18915 NPrTT= 94088 LenC2= 15846 LenP2D= 48909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.43D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 272 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1394.64722741892 -1393.68331558257 0.963911836348 -1394.67069801633 -0.987382433758 -1395.10487952924 -0.434181512910 -1395.18020870112 -0.075329171887 -1395.27659332922 -0.096384628097 -1395.28189566364 -0.005302334421 -1395.28693157665 -0.005035913005 -1395.28727943795 -0.000347861306 -1395.28728969234 -0.000010254385 -1395.28729458246 -0.000004890126 -1395.28759991933 -0.000305336864 -1395.28760453614 -0.000004616816 -1395.28760108600 0.000003450145 -1395.28760530973 -0.000004223733 -1395.28760543881 -0.000000129084 -1395.28760544226 -0.000000003450 -1395.28760544305 -0.000000000789 -1395.28760544315 -0.000000000096 -1395.28760544320 -0.000000000051 -1395.28760544 20 1.389315126050e+03 -7.568962919924e+03 2.634773104717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.01D+02 1.29D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.25D+02 3.31D+00. 147 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.59D+00 1.11D-01. 147 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.17D-03 3.38D-03. 86 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D-07 2.85D-05. 11 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.36D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.62D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-14 Solved reduced A of dimension 687 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.304 1.381 215.392 -25.673 -5.162 164.129 442.261 18.356 452.576 -59.422 -31.617 294.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8857.700S Mon Mar 5 12:16:36 2018 -88.11685 -18.84072 -18.79844 -18.73856 -14.04292 -14.00079 -10.06859 -10.00747 -9.99759 -9.94152 -9.93398 -9.93086 -9.93023 -9.91378 -9.91174 -9.90371 -9.90097 -9.89587 -9.89402 -9.89250 -9.88144 -9.88123 -9.88027 -7.71806 -5.73974 -5.73581 -5.72945 -1.04835 -0.96521 -0.95353 -0.89837 -0.84643 -0.78531 -0.74954 -0.72819 -0.70615 -0.69516 -0.67660 -0.66656 -0.63199 -0.61522 -0.61387 -0.58821 -0.57608 -0.55483 -0.55020 -0.53735 -0.49918 -0.49483 -0.47560 -0.46893 -0.45718 -0.44790 -0.43784 -0.43355 -0.42740 -0.41378 -0.40995 -0.39675 -0.39152 -0.38869 -0.38580 -0.38447 -0.37495 -0.36863 -0.36554 -0.36301 -0.35329 -0.34460 -0.34091 -0.33741 -0.33576 -0.32772 -0.32378 -0.31857 -0.31512 -0.30902 -0.30419 -0.30269 -0.29911 -0.28716 -0.28679 -0.27184 -0.26781 -0.26563 -0.25819 -0.25397 -0.24675 -0.22891 -0.19493 -0.19345 -0.08454 -0.06574 -0.02251 -0.01881 0.01375 0.02863 0.03714 0.06407 0.07403 0.08054 0.08864 0.09361 0.10066 0.10277 0.10720 0.10978 0.11412 0.11708 0.11841 0.12111 0.12298 0.13694 0.14160 0.14711 0.15226 0.15626 0.15665 0.15696 0.16356 0.16579 0.16805 0.17247 0.17747 0.17895 0.18586 0.18928 0.19094 0.19670 0.20368 0.20583 0.21277 0.21707 0.22791 0.23209 0.23775 0.24231 0.24865 0.25463 0.25623 0.26434 0.27021 0.27312 0.28140 0.28572 0.29098 0.29584 0.29954 0.30836 0.30987 0.31566 0.32345 0.32408 0.33306 0.33640 0.34269 0.35183 0.35942 0.36580 0.36836 0.37398 0.37714 0.37840 0.38818 0.38893 0.39265 0.39699 0.40262 0.40833 0.41569 0.41876 0.42283 0.43569 0.43763 0.44804 0.45760 0.46603 0.47364 0.47627 0.49801 0.51296 0.51575 0.52021 0.53339 0.53435 0.54177 0.55507 0.55812 0.56575 0.57892 0.58178 0.59104 0.59951 0.60354 0.60862 0.62033 0.63172 0.64986 0.66587 0.68229 0.69086 0.70981 0.71625 0.75908 0.76086 0.78105 0.78384 0.80062 0.80809 0.81862 0.82550 0.83241 0.83843 0.86167 0.87596 0.88586 0.89315 0.91085 0.93774 0.95169 0.95810 0.96301 0.97886 0.98664 1.00530 1.01295 1.02156 1.03714 1.04300 1.05155 1.05663 1.06994 1.08067 1.09462 1.10727 1.11538 1.12602 1.12996 1.13869 1.15393 1.15825 1.16977 1.19567 1.21502 1.22827 1.23520 1.24825 1.27449 1.28373 1.29613 1.32536 1.32921 1.34808 1.37489 1.38536 1.40024 1.43185 1.50441 1.52368 1.53979 1.61893 1.70681 1.71561 5.08868 5.11160 5.19441 7.39433 22.37382 22.38166 22.43475 22.44668 22.50644 22.56742 22.62068 22.62428 22.62447 22.65021 22.65332 22.65714 22.67324 22.68537 22.69981 22.70925 22.73474 31.49649 31.51608 41.43159 41.51410 41.56273 191.64732 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.214959 -0.393793 -0.184797 -0.278598 -0.356362 0.023021 0.430992 0.050553 -0.523064 -0.495638 -0.526233 -0.517453 0.332640 -0.662530 -0.596033 -0.750449 -0.760586 -0.746521 0.164680 0.209321 -0.140139 -0.486853 -0.166736 0.172877 0.240193 0.218300 0.204785 0.207403 0.221681 0.208227 0.221382 0.216909 0.247878 0.249161 0.265957 0.267299 0.210806 0.210003 0.217755 0.211576 0.218539 0.218299 0.211015 0.208891 0.218558 0.381513 0.384904 0.266726 0.258981 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 S O O O N N C C C C C C C C C C C C C C C C C 0.214959 -0.008889 -0.184797 -0.278598 0.025152 0.023021 0.430992 0.223430 -0.064571 -0.083450 -0.096326 -0.079163 0.332640 -0.165491 -0.062778 -0.111885 -0.112172 -0.108056 0.164680 0.209321 -0.140139 -0.220127 0.092245 0.00000 -1.31428170e+00 1.74304802e+00 -3.62433235e-01 2.98304013e+02 1.38133371e+00 2.15391941e+02 -2.56731112e+01 -5.16154256e+00 1.64128620e+02 -11.5413 -3.4466 -0.0017 -0.0011 -0.0004 4.3829 10.9443 19.4629 29.9190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5008 19.0293 29.8205 33.4316 48.6055 74.5886 92.0799 94.7027 119.2555 131.8303 157.7478 170.7077 178.7447 198.4868 208.6807 218.8386 232.7277 247.3825 259.6442 274.4517 289.9388 297.9463 326.2005 341.1350 344.0957 378.0807 392.7596 414.6222 433.3680 435.5226 464.1356 467.0713 487.6357 507.1602 530.5693 535.5930 552.4343 565.6893 594.9180 616.3049 660.9775 684.7170 703.1102 709.9525 746.8861 773.3792 779.2443 806.1816 813.9244 832.6379 856.3683 861.4803 861.9265 878.7655 887.8497 906.9273 917.2613 923.0118 927.7324 931.8403 939.4875 970.6835 977.6395 990.6994 1012.5538 1023.7424 1031.4485 1042.3756 1062.8672 1073.0941 1098.2234 1100.7707 1124.8834 1135.9733 1140.4946 1155.9483 1198.4736 1209.8777 1216.3320 1227.2801 1238.7491 1242.1916 1254.4474 1262.1596 1277.8748 1279.9666 1292.8353 1304.9330 1316.7422 1325.2556 1328.1613 1334.4069 1339.0038 1350.3046 1366.6413 1375.6292 1377.6774 1402.2240 1455.0218 1458.0043 1458.3156 1461.1523 1463.7856 1464.7874 1467.8730 1472.4387 1478.9171 1481.1757 1486.4405 1490.0576 1497.6276 1529.8974 1577.3989 1614.1851 1654.1838 2916.9443 2961.5165 2966.7399 2969.6511 2974.4018 2978.4379 2980.4675 2987.9656 3002.9651 3016.5819 3021.0904 3039.6025 3044.3723 3048.2467 3057.6674 3061.2162 3066.2961 3068.2686 3073.0026 3073.3920 3075.3087 3105.5225 3199.7870 3252.2083 3253.0825 3495.7969 10.0035 5.5661 4.8117 2.6793 5.4163 8.4083 6.7248 4.5648 3.6758 4.7530 4.0727 2.2354 2.2117 2.7042 2.9074 3.1313 1.0789 1.3282 2.2893 6.4317 5.1471 3.3096 2.2817 2.6867 2.3876 2.1011 2.9764 2.3168 2.1431 2.6682 2.7163 2.7161 2.4191 3.6463 5.7007 4.7195 3.3035 3.8246 4.9721 2.4494 2.6506 2.9202 3.6323 1.3512 2.6964 3.1967 1.7441 4.3130 2.6397 5.5417 2.8088 1.9708 1.5109 1.5377 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