Gaussian 09 GINC-KIMIK2021 CBGUSER 000243152 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:16,11,13,14,19,9,17,8,7,6,18,10,15,20,12,5,4,2,3,1/CRV:3.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:44OCCCCCCCCC3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s4;s3;s3;s5;s8s10;s9;s12s14;s10;s12;s15;s17;s1s18s19;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s14;s16;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32015.inp" -scrdir="/scratch/" chk=000243152.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243152 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 44 3 4 8 21 6 10 11 5 9 22 7 12 23 7 24 25 26 27 13 28 29 14 30 31 13 16 32 33 34 15 17 35 15 36 37 18 38 39 40 19 41 20 42 20 43 1.3768 0.9868 1.5728 1.5276 1.5459 1.1228 1.5353 1.5353 1.5402 1.5601 1.5341 1.1159 1.5479 1.5142 1.1228 1.542 1.1054 1.1047 1.1081 1.1071 1.5183 1.1 1.1028 1.5325 1.1057 1.1066 1.3473 1.4798 1.0956 1.0943 1.096 1.4102 1.4063 1.0733 1.5059 1.1122 1.1097 1.4055 1.0995 1.0998 1.0982 1.3917 1.0924 1.3978 1.0841 1.4028 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 9 4 4 4 7 7 12 3 3 3 7 7 24 5 5 5 6 6 26 2 2 2 13 13 28 4 4 4 14 14 30 3 3 13 3 3 3 32 32 33 5 5 15 8 8 10 9 9 9 15 15 36 12 12 14 10 10 10 38 38 39 12 12 19 15 15 20 17 17 20 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 44 4 8 21 8 21 21 6 10 11 10 11 11 5 9 22 9 22 22 7 12 23 12 23 23 7 24 25 24 25 25 6 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 13 16 16 32 33 34 33 34 34 15 17 17 10 35 35 15 36 37 36 37 37 14 18 18 38 39 40 39 40 40 19 41 41 20 42 42 20 43 43 18 19 19 112.0437 110.0839 103.1833 107.5699 122.3647 107.2191 105.6013 106.887 99.9521 114.1461 119.186 110.1933 106.3762 106.5453 113.1143 110.1417 109.0769 109.2713 108.6225 111.2466 110.6511 107.7992 112.9185 107.4697 106.4569 109.9022 110.2152 110.7287 110.3569 109.6867 105.8848 113.8325 109.1483 109.3832 109.3693 108.8182 105.9937 101.2226 112.3969 112.4547 112.4779 111.3396 107.0299 109.8597 110.3327 110.4552 110.0154 110.2349 105.8784 110.0125 121.8979 128.0346 111.429 110.8691 111.7622 107.5779 107.3602 107.6373 120.8443 120.0335 119.0486 111.9677 120.3121 127.7083 113.9844 109.5224 109.3683 108.2264 109.8436 105.5493 122.7667 120.1146 117.1115 111.3188 110.9827 112.4106 107.1906 107.3572 107.3239 121.8404 119.5891 118.5702 118.931 120.3945 120.6744 117.8473 122.0848 120.0678 122.4148 115.3761 122.2089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 4 4 4 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 10 10 10 11 11 11 2 2 6 6 11 11 2 2 2 6 6 6 10 10 10 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 3 3 3 24 24 24 25 25 25 2 2 28 28 29 29 4 4 4 30 30 30 31 31 31 3 3 16 16 3 3 3 13 13 13 5 5 17 17 5 5 15 15 9 9 36 36 37 37 12 12 14 14 12 12 41 41 15 15 42 42 17 17 43 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 6 10 11 6 10 11 6 10 11 5 9 22 5 9 22 5 9 22 13 28 29 13 28 29 13 28 29 7 24 25 7 24 25 7 24 25 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 7 12 23 7 12 23 7 12 23 14 30 31 14 30 31 14 30 31 6 26 27 6 26 27 6 26 27 15 17 15 17 15 17 5 26 27 5 26 27 5 26 27 10 35 10 35 10 35 15 36 37 15 36 37 15 36 37 8 35 8 35 38 39 40 38 39 40 14 18 14 18 19 41 19 41 12 18 12 18 12 18 20 42 20 42 20 43 20 43 1 19 1 19 1 18 1 18 0.0051 179.8384 -67.4364 167.7664 54.6652 160.4163 35.6191 -77.4821 49.0759 -75.7213 171.1775 65.2438 -174.9205 -53.1599 -173.4766 -53.6409 68.1196 -51.4877 68.348 -169.8915 -33.2299 -153.4517 85.6796 -157.7021 82.076 -38.7926 79.5572 -40.6647 -161.5333 58.4123 -63.4286 179.7501 170.5259 48.685 -68.1364 -66.1394 172.0197 55.1983 -25.5597 156.9349 -141.3971 41.0975 93.416 -84.0894 56.4819 176.273 -63.6382 176.7512 -63.4577 56.6311 -52.7347 67.0564 -172.8548 -56.3391 177.2871 61.2491 -178.7549 54.8714 -61.1666 62.6344 -63.7394 -179.7774 176.8803 55.4176 -61.3023 -64.7452 173.7921 57.0722 54.2705 -67.1922 176.0879 52.0364 -70.4559 173.9903 177.151 54.6587 -60.8951 -65.7514 171.7563 56.2025 -24.5657 158.5839 -150.0026 33.1471 92.3037 -84.5466 -53.2324 69.1385 -175.498 68.524 -169.1052 -53.7417 -175.1923 -52.8215 62.542 18.5601 -160.2797 138.7246 -40.1153 -101.1477 80.0124 42.443 -78.9533 165.8251 164.0955 42.6992 -72.5224 -79.5057 159.098 43.8764 4.8328 -176.4332 -177.8563 0.8777 53.7072 -65.5983 174.1942 -123.3164 117.3781 -2.8294 3.054 -177.956 179.9349 -1.0751 177.9903 -1.809 1.0835 -178.7158 -11.9297 169.0518 110.1825 -68.836 -135.0536 45.9279 0.4318 -179.6628 179.4778 -0.6169 -0.4239 179.7176 179.3774 -0.4811 -179.9344 0.2435 0.1605 -179.6616 179.9149 -0.2514 -0.2236 179.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12800 LenP2D= 41546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.99D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00253 0.00442 0.00496 0.00621 0.00759 0.00915 0.01121 0.01160 0.01244 0.01527 0.01573 0.01638 0.01989 0.02000 0.02052 0.02055 0.02077 0.02095 0.02110 0.02140 0.02825 0.03118 0.03267 0.03557 0.03786 0.04060 0.04357 0.04508 0.04701 0.04761 0.05020 0.05035 0.05240 0.05326 0.05419 0.05552 0.05606 0.05715 0.05851 0.05923 0.06221 0.07231 0.07356 0.07614 0.07830 0.07913 0.07971 0.08055 0.08420 0.08520 0.08963 0.09574 0.11232 0.11598 0.13063 0.13963 0.14650 0.14980 0.15851 0.15996 0.16000 0.16000 0.16014 0.16045 0.16062 0.16131 0.16160 0.16525 0.17006 0.18768 0.19161 0.19633 0.20975 0.21982 0.22450 0.23309 0.23724 0.24400 0.24992 0.25542 0.26829 0.26945 0.27375 0.27772 0.28077 0.28333 0.28698 0.29186 0.29453 0.29997 0.31064 0.31309 0.31515 0.32031 0.32349 0.32508 0.32621 0.32866 0.32984 0.33060 0.33152 0.33195 0.33302 0.33464 0.33691 0.33756 0.33837 0.33992 0.34227 0.34454 0.34637 0.34890 0.35110 0.35363 0.35672 0.37093 0.39537 0.41616 0.43891 0.44733 0.45670 0.47558 0.49461 0.50573 0.51987 RFO step: Lambda=-5.46392023D-08. 1 2 0.00077710 0.00000058 0.00000058 0.00000024 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 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 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 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2.66638 2.07875 2.66690 2.06710 1.93055 1.95975 1.81550 1.83322 2.14221 1.86108 1.82654 1.87567 1.74922 1.97920 2.07061 1.92252 1.86396 1.87430 1.99155 1.91451 1.89893 1.90418 1.87914 1.96709 1.94325 1.83360 1.98786 1.85210 1.86763 1.93658 1.90392 1.94451 1.90760 1.90236 1.86734 1.98480 1.90498 1.91141 1.92279 1.88308 1.85200 1.75321 1.97060 1.96245 1.97194 1.94258 1.86477 1.92388 1.92966 1.90479 1.91237 1.92432 1.86810 1.91072 2.14373 2.22475 1.93830 1.91845 1.96851 1.87781 1.88464 1.87270 2.10926 2.11562 2.05730 1.95672 2.14838 2.17776 1.97977 1.89698 1.92750 1.89229 1.91209 1.85030 2.13029 2.09071 2.06199 1.94450 1.94136 1.94933 1.85835 1.88262 1.88381 2.13772 2.08670 2.05877 2.11235 2.07726 2.09358 2.07547 2.12471 2.08300 2.14654 2.04382 2.09282 0.00422 -3.14021 -1.13057 2.97861 0.99849 2.79972 0.62572 -1.35440 0.88515 -1.28885 3.01421 1.08466 -3.09240 -0.98259 -3.01538 -0.90927 1.20055 -0.91411 1.19200 -2.98136 -0.58794 -2.69276 1.47879 -2.83417 1.34419 -0.76744 1.33155 -0.77327 -2.88490 0.98592 -1.11657 3.10899 2.95065 0.84816 -1.20946 -1.17803 3.00267 0.94504 -0.43391 2.79691 -2.46700 0.76383 1.63295 -1.41940 0.91321 2.98917 -1.20507 3.01594 -1.19128 0.89766 -0.99667 1.07929 -3.11495 -0.92806 3.09644 1.08082 -3.09173 0.93277 -1.08285 1.14586 -1.11283 -3.12845 3.04598 0.92889 -1.12140 -1.14487 3.02122 0.97093 0.91660 -1.20049 3.03241 0.86641 -1.28819 2.97445 3.10194 0.94734 -1.07320 -1.13129 2.99729 0.97676 -0.41072 2.78010 -2.65840 0.53242 1.58382 -1.50854 -0.89498 1.24989 -3.01884 1.20533 -2.93299 -0.91853 -3.04255 -0.89768 1.11678 0.33463 -2.83354 2.43849 -0.72968 -1.74659 1.36843 0.79162 -1.31456 2.94574 2.91898 0.81280 -1.21009 -1.31250 2.86451 0.84161 0.06650 -3.04798 3.11360 -0.00088 0.97412 -1.09637 3.08080 -2.06141 2.15128 0.04526 0.07027 -3.09282 -3.11896 0.00114 3.09400 -0.04549 0.00021 -3.13928 -0.25861 2.90414 1.85021 -1.27022 -2.42115 0.74160 -0.00114 3.13863 3.11979 -0.02362 -0.00158 -3.14068 3.13794 -0.00116 3.13844 -0.00025 -0.00132 -3.14000 -3.13727 0.00158 0.00189 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004317 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 44 3 4 8 21 6 10 11 5 9 22 7 12 23 7 24 25 26 27 13 28 29 14 30 31 13 16 32 33 34 15 17 35 15 36 37 18 38 39 40 19 41 20 42 20 43 1.4095 0.9893 1.5664 1.5346 1.5529 1.1147 1.5476 1.5438 1.5621 1.5642 1.5427 1.1109 1.5597 1.5381 1.116 1.5577 1.1097 1.1088 1.1075 1.1068 1.5308 1.1059 1.1117 1.5421 1.1069 1.1095 1.3652 1.5068 1.1048 1.1066 1.1037 1.4269 1.4211 1.096 1.5289 1.1107 1.1076 1.417 1.1084 1.1077 1.1041 1.4076 1.0945 1.411 1.1 1.4112 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 9 4 4 4 7 7 12 3 3 3 7 7 24 5 5 5 6 6 26 2 2 2 13 13 28 4 4 4 14 14 30 3 3 13 3 3 3 32 32 33 5 5 15 8 8 10 9 9 9 15 15 36 12 12 14 10 10 10 38 38 39 12 12 19 15 15 20 17 17 20 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 44 4 8 21 8 21 21 6 10 11 10 11 11 5 9 22 9 22 22 7 12 23 12 23 23 7 24 25 24 25 25 6 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 13 16 16 32 33 34 33 34 34 15 17 17 10 35 35 15 36 37 36 37 37 14 18 18 38 39 40 39 40 40 19 41 41 20 42 42 20 43 43 18 19 19 110.6224 112.2805 104.0153 105.0413 122.7327 106.6347 104.6651 107.4652 100.223 113.3954 118.6436 110.1572 106.7917 107.3868 114.1064 109.6949 108.8018 109.1051 107.6643 112.7091 111.3465 105.0531 113.8985 106.1183 106.9974 110.9589 109.0869 111.4151 109.2988 108.9976 106.9837 113.7227 109.1498 109.5143 110.163 107.8974 106.1086 100.4525 112.8992 112.4398 112.9789 111.3177 106.8406 110.2266 110.5598 109.1402 109.5722 110.2599 107.03 109.4786 122.841 127.4542 111.0511 109.9162 112.7933 107.5924 107.9779 107.3022 120.8481 121.2196 117.8739 112.1108 123.0939 124.7759 113.4377 108.6771 110.4457 108.4116 109.5662 106.0087 122.0499 119.7916 118.1469 111.4216 111.2353 111.6862 106.4737 107.8631 107.9268 122.4834 119.5608 117.9556 121.0241 119.0255 119.9503 118.9128 121.7345 119.3525 122.9824 117.1034 119.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 44 44 4 4 4 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 10 10 10 11 11 11 2 2 6 6 11 11 2 2 2 6 6 6 10 10 10 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 3 3 3 24 24 24 25 25 25 2 2 28 28 29 29 4 4 4 30 30 30 31 31 31 3 3 16 16 3 3 3 13 13 13 5 5 17 17 5 5 15 15 9 9 36 36 37 37 12 12 14 14 12 12 41 41 15 15 42 42 17 17 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 6 10 11 6 10 11 6 10 11 5 9 22 5 9 22 5 9 22 13 28 29 13 28 29 13 28 29 7 24 25 7 24 25 7 24 25 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 7 12 23 7 12 23 7 12 23 14 30 31 14 30 31 14 30 31 6 26 27 6 26 27 6 26 27 15 17 15 17 15 17 5 26 27 5 26 27 5 26 27 10 35 10 35 10 35 15 36 37 15 36 37 15 36 37 8 35 8 35 38 39 40 38 39 40 14 18 14 18 19 41 19 41 12 18 12 18 12 18 20 42 20 42 20 43 20 43 1 19 1 19 1 18 1 0.2411 -179.9139 -64.7869 170.6458 57.2006 160.4197 35.8524 -77.5929 50.709 -73.8583 172.6964 62.1529 -177.1763 -56.2956 -172.7823 -52.1115 68.7693 -52.3741 68.2967 -170.8225 -33.6898 -154.2782 84.7441 -162.3715 77.0401 -43.9376 76.2972 -44.2912 -165.2688 56.4916 -63.9754 178.1378 169.0642 48.5973 -69.2895 -67.4895 172.0436 54.1568 -24.8612 160.2342 -141.3484 43.747 93.5548 -81.3498 52.3711 171.3121 -68.9932 172.846 -68.213 51.4818 -57.0522 61.8888 -178.4165 -53.1723 177.4028 61.9275 -177.1397 53.4354 -62.0399 65.6565 -63.7685 -179.2437 174.5364 53.2381 -64.2313 -65.5848 173.1168 55.6474 52.5327 -68.7656 173.765 49.6325 -73.8141 170.4211 177.7328 54.2862 -61.4786 -64.8236 171.7297 55.9649 -23.5645 159.2747 -152.3592 30.48 90.7061 -86.4547 -51.2717 71.6212 -172.9629 69.0696 -168.0375 -52.6216 -174.3229 -51.43 63.9859 19.1788 -162.3516 139.71 -41.8204 -100.0734 78.3962 45.3887 -75.2701 168.836 167.2737 46.6149 -69.279 -75.1736 164.1676 48.2737 3.8066 -174.6325 178.4129 -0.0262 55.6941 -62.9432 176.3993 -118.2513 123.1114 2.4539 4.1005 -177.1611 -178.6462 0.0922 177.2382 -2.6421 -0.0044 -179.8847 -14.8916 166.3501 105.917 -72.8413 -138.8193 42.4224 -0.08 179.8248 178.7073 -1.388 -0.0967 -179.9541 179.7853 -0.0721 179.8179 -0.0229 -0.086 -179.9268 -179.7405 0.1094 0.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 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6.468511 3.881420 3.497013 3.543583 2.193427 2.170545 1.106798 5.410656 4.710106 4.796553 4.110564 2.860170 5.698410 5.117754 4.272384 5.382492 2.774657 5.239316 4.118002 5.184628 3.818898 3.910955 2.449503 2.448548 2.518375 1.769714 0.000000 9.441232 2.229574 3.423320 3.166606 4.434684 4.597791 5.139642 1.105930 3.185052 3.276218 4.241803 5.602078 2.210979 4.661563 5.675109 4.676644 6.927198 7.024747 8.073158 8.109693 2.400035 3.694312 4.360445 4.594021 5.514202 5.660952 6.040438 0.000000 9.253822 2.228295 2.938195 2.948103 4.401046 4.388135 4.864361 1.111720 3.403531 3.021138 3.071783 5.484112 2.194719 4.610159 5.565667 4.426992 6.771269 6.883801 7.893460 7.936854 3.076900 2.907870 4.756929 4.797379 5.135230 5.042099 5.921953 1.780840 0.000000 7.166906 2.800532 4.254810 2.191930 3.499439 5.064075 4.771711 2.873750 1.106909 4.988452 4.687886 3.985264 4.390137 2.178713 3.502115 6.490506 5.405741 4.690010 6.249289 5.943913 3.203474 2.558512 3.684376 5.292921 6.090428 5.103689 5.640263 2.640885 2.847128 0.000000 6.516274 2.863856 4.315237 2.175636 2.711247 4.615209 4.164580 3.557378 1.109520 5.167120 5.161036 3.180398 4.837399 2.189495 2.954129 6.564089 4.499938 4.175126 5.390567 5.250205 2.694442 3.075463 2.422955 4.563187 5.713952 4.792671 4.764776 3.282220 4.006105 1.782037 0.000000 9.125484 2.825104 2.213744 3.345243 4.305919 3.515377 4.041145 2.827075 4.539183 2.715480 1.104791 5.365052 2.961731 5.405673 5.830385 3.688460 6.327158 7.075980 7.492574 7.818526 3.852646 2.816636 5.011280 4.361664 3.818714 3.795144 5.101315 3.898280 2.403594 4.457242 5.289860 0.000000 9.413898 3.558844 2.200562 4.135579 4.508921 2.860742 3.618912 4.024149 5.593720 2.739788 1.106580 5.620649 3.678979 6.407809 6.447268 3.064392 6.253276 7.649150 7.487064 8.110645 4.333295 3.748087 5.191064 3.812767 2.633571 3.275721 4.471610 5.124328 3.970099 5.786662 6.198062 1.784403 0.000000 7.738197 2.978964 2.234769 2.877851 3.268841 2.769550 2.731207 3.784918 4.298804 3.486964 1.103670 4.109452 4.125881 4.837515 4.804322 4.352015 4.826250 5.945551 5.967224 6.452437 3.903302 2.228411 4.191018 3.828215 3.006125 2.159796 3.732683 4.794457 3.606528 4.625457 5.052727 1.786433 1.780187 0.000000 11.427397 3.414750 3.437058 4.862213 5.870384 4.714562 5.886537 2.318821 5.509122 2.184428 4.129152 7.294260 1.096008 6.961481 7.726705 2.921637 8.425109 9.131177 9.729058 10.040146 3.593227 5.172325 5.860238 4.706741 5.203527 6.322336 6.743859 2.654277 2.819824 5.123477 5.653362 3.770149 4.490530 5.120242 0.000000 5.261867 4.252918 5.302112 2.887585 3.633179 5.780156 4.889762 4.792832 2.169884 6.471052 5.236312 3.197680 6.220661 1.110651 2.154908 7.890239 4.398663 2.896122 4.819231 4.199688 4.835005 2.600625 4.246623 6.280917 6.665253 4.825003 5.646420 4.909742 4.490563 2.415260 3.083001 5.144461 6.287895 4.656840 7.097925 0.000000 5.060071 4.756633 6.055269 3.490473 3.936349 6.350508 5.446259 5.337949 2.190433 7.132716 6.392862 3.392849 6.794785 1.107608 2.167596 8.572643 4.548622 2.705739 4.843678 4.081147 4.959848 3.743151 4.110092 6.569681 7.354140 5.686595 6.005254 5.139298 5.323975 2.586086 2.464403 6.396963 7.468288 5.930917 7.619729 1.771681 0.000000 11.330607 4.344527 2.965552 5.526449 5.838117 3.481929 4.901281 4.461782 6.876426 2.172286 3.120603 7.236103 3.288629 8.033113 8.172661 1.108375 7.874965 9.489832 9.232979 9.965742 4.662379 5.557158 6.103389 3.831266 3.078327 5.028774 5.519533 5.393845 4.801704 6.982008 7.172841 3.502996 2.498811 4.089128 3.669404 8.122453 8.992081 0.000000 11.151614 4.143180 3.011060 5.425706 5.480184 3.054376 4.608523 4.485623 6.670950 2.169473 3.919342 6.964699 3.310719 7.933432 7.996863 1.107740 7.558901 9.336242 8.962401 9.766962 4.016797 5.794887 5.426534 2.861121 2.822129 5.100051 5.009556 5.203118 5.188990 6.904420 6.691856 4.480789 3.632809 4.792115 3.710679 8.261319 8.801150 1.775367 0.000000 12.192176 4.522876 3.600683 5.969235 6.451915 4.303674 5.818091 4.235805 7.072010 2.172329 4.224675 7.958688 2.745959 8.432642 8.785588 1.104116 8.758515 10.174942 10.149523 10.791100 4.583015 6.224719 6.466940 4.262580 4.228248 6.198593 6.435744 4.898564 4.774399 7.024028 7.188423 4.352706 3.956217 5.288017 2.650970 8.622313 9.260691 1.788390 1.788600 0.000000 4.555214 5.180830 5.172265 4.247581 2.782677 4.113221 2.641839 6.705851 4.982440 6.612232 5.508597 2.180016 7.332633 4.759351 3.436098 7.364180 1.094547 3.889842 2.150294 3.409532 5.195402 4.459859 3.151483 4.418321 4.496950 2.742179 2.074001 7.211594 7.056771 6.042551 5.076377 6.373285 5.999723 4.796946 8.411632 5.293118 5.503018 7.456290 7.065531 8.415796 0.000000 2.737159 6.420070 7.366213 4.917246 4.751949 7.303133 5.990594 7.314280 4.194358 8.710534 7.439636 3.451712 8.669831 2.699841 2.174944 10.028215 3.895437 1.099991 3.439933 2.179638 6.691099 4.874761 5.149019 7.667405 8.125760 5.950269 6.284319 7.355825 7.226832 4.837111 4.535325 7.633458 8.390605 6.660250 9.616251 2.888164 2.514335 10.262994 10.159415 10.876738 4.989829 0.000000 2.607061 7.241613 7.448409 6.002929 4.768430 6.552788 5.022316 8.675209 6.289503 8.941104 7.581995 3.474824 9.527089 5.466176 3.938926 9.790960 2.190303 3.430060 1.093844 2.168267 7.317893 6.050477 5.131833 6.879489 6.937729 4.890564 4.569459 9.069740 8.874669 7.327659 6.420447 8.311821 8.129794 6.696396 10.610032 5.887872 5.912451 9.842286 9.547287 10.838883 2.496293 4.337126 0.000000 0.989275 8.329215 9.045011 6.824111 6.247197 8.671742 7.181322 9.411064 6.365298 10.496407 9.052845 4.727144 10.658679 4.952065 3.947836 11.679971 4.410996 2.539236 3.244398 1.986888 8.539462 6.742861 6.629562 9.039677 9.331635 7.028479 7.171375 9.544594 9.366230 7.127343 6.606419 9.411645 9.866824 8.142169 11.664979 5.126143 4.837313 11.822177 11.682943 12.620934 5.357563 2.373566 3.577571 0.000000 0.9165030 0.1760188 0.1556688 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= 239 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12748 LenP2D= 41258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 239 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.097665310905 -812.230006701754 -0.132341390849 -812.502023712982 -0.272017011228 -812.508510526291 -0.006486813309 -812.519425260299 -0.010914734008 -812.520290619569 -0.000865359271 -812.520322562267 -0.000031942697 -812.520329759861 -0.000007197595 -812.520239004468 0.000090755393 -812.520239215481 -0.000000211013 -812.520239517042 -0.000000301561 -812.520239785075 -0.000000268033 -812.520239801951 -0.000000016876 -812.520239802542 -0.000000000591 -812.520239802685 -0.000000000143 -812.520239802720 -0.000000000035 -812.520239803 16 8.089690209376e+02 -5.044742281710e+03 1.845204642517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76774141e-01 -6.13073104e-01 9.83288685e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026484216 0.000711725 0.004375114 0.002077285 0.002760158 0.006491077 0.003400095 -0.006071775 -0.012513014 0.001308575 -0.002411082 -0.008667239 0.004264076 -0.002041282 -0.000136946 0.004608141 0.004859476 -0.000625793 -0.002581710 0.007003401 -0.001434822 -0.003975813 -0.002021543 -0.001786867 0.001454935 -0.003326646 0.002574861 -0.005240750 0.007521038 -0.003261776 -0.005311891 -0.003742450 0.003319106 0.003673202 0.000513158 -0.002020067 -0.009492294 -0.010963028 -0.002199454 0.002077206 -0.013254862 0.001632732 -0.002392886 -0.004696151 0.000747794 0.010025502 0.005718097 0.000869292 0.001562673 0.008439706 -0.001473423 0.004445401 0.009232940 -0.002400686 0.001212381 0.000653639 -0.000718523 -0.000570213 0.001998213 0.000100266 0.001396161 0.001996822 0.006369488 -0.001106669 -0.001612913 -0.004484748 0.003759613 -0.001286707 0.005084217 -0.000310347 -0.001904864 -0.002626430 -0.000329915 0.003324753 0.001583069 -0.001672642 0.000235220 -0.000972167 0.002025460 0.000216467 0.000223492 -0.000043978 -0.003775019 -0.001763340 -0.001258708 -0.002487521 0.004943049 -0.000039378 -0.000931563 0.001135419 0.000247991 0.002759827 -0.001879742 0.002530638 -0.004866939 0.002386677 0.003912507 0.006388235 0.001649500 -0.003192613 0.002119470 0.003745546 0.016025067 -0.003201261 -0.001069155 0.001208972 -0.000116134 -0.000854603 -0.000896908 0.000800300 0.001153394 0.000025142 0.004720270 0.003721250 -0.001113932 0.004271008 -0.003047585 0.003675195 -0.001979045 -0.000596828 -0.000327097 0.001035851 0.000125878 -0.004243110 -0.008531520 0.001992556 -0.003816618 0.003108579 0.000012447 -0.000514530 -0.001166049 0.000296984 0.026484216 0.004734360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.528721371333 -812.528732550568 -0.000011179235 -812.528732487117 0.000000063451 -812.528732578498 -0.000000091381 -812.528732582632 -0.000000004134 -812.528732583438 -0.000000000806 -812.528732583476 -0.000000000039 -812.528732583467 0.000000000010 -812.528732583 8 8.081979261590e+02 -5.009424225745e+03 1.827962691458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.785865 -9.958817 -9.908784 -9.902338 -9.900040 -9.899827 -9.898102 -9.896336 -9.895830 -9.895170 -9.893737 -9.892017 -9.888670 -9.888648 -9.888326 -9.888230 -9.887087 -9.886506 -9.883877 -9.876737 -0.962279 -0.788040 -0.773751 -0.734424 -0.711323 -0.684769 -0.676825 -0.658683 -0.646811 -0.631652 -0.602100 -0.577789 -0.566743 -0.554079 -0.536011 -0.511992 -0.498878 -0.479708 -0.474002 -0.446430 -0.433218 -0.417955 -0.414812 -0.400362 -0.395821 -0.391640 -0.380322 -0.376573 -0.368860 -0.361445 -0.355294 -0.346052 -0.345443 -0.341330 -0.340108 -0.333130 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13231 0.85944 0.94843 0.89972 1.02851 1.11845 1.30579 0.29633 0.32700 0.52281 1.17434 0.81392 0.71819 0.62205 0.87019 0.84683 0.89628 0.05684 0.02337 0.14145 1.17437 0.81386 0.71775 0.58764 0.85845 0.87044 0.84584 -0.05702 -0.01027 -0.07073 1.17430 0.81398 0.71729 0.60055 0.87038 0.85773 0.89779 0.03748 0.01820 0.12366 1.17432 0.81395 0.71904 0.59904 0.85658 0.86623 0.89562 0.02819 0.08175 0.14183 1.17430 0.81411 0.71901 0.67803 0.85817 0.89208 0.90423 0.11141 0.15828 0.21947 1.17429 0.81414 0.71963 0.65153 0.86113 0.87759 0.91518 0.10410 0.15170 0.21708 1.17428 0.81417 0.72203 0.66436 0.85459 0.90054 0.91305 0.10834 0.17074 0.24178 1.17427 0.81415 0.71841 0.67038 0.86747 0.89294 0.90422 0.08692 0.16770 0.20959 1.17448 0.81391 0.75552 0.38748 0.87735 0.91787 0.75342 -0.14374 -0.12134 0.18172 1.17425 0.81421 0.72130 0.73004 0.92220 0.92036 0.86263 0.25331 0.26231 0.15713 1.17436 0.81378 0.74548 0.47737 0.89701 0.90570 0.78761 -0.05596 -0.17225 0.17656 1.17444 0.81407 0.74606 0.56534 0.89627 0.90845 0.77916 0.18242 0.07483 0.26851 1.17425 0.81414 0.72065 0.66764 0.88213 0.88109 0.91355 0.14789 0.17033 0.21312 1.17440 0.81381 0.75191 0.43862 0.90903 0.90195 0.76553 -0.16068 -0.10125 0.18676 1.17418 0.81431 0.72182 0.73350 0.90482 0.91020 0.91921 0.20645 0.22653 0.23597 1.17437 0.81399 0.74993 0.55950 0.91849 0.93510 0.76546 0.01050 0.16028 0.26228 1.17428 0.81403 0.73788 0.57521 0.91863 0.90501 0.82511 0.16454 0.17576 0.29362 1.17432 0.81409 0.74565 0.55879 0.92380 0.91398 0.79691 0.10064 0.12933 0.25440 1.17446 0.81399 0.77406 0.32307 0.75280 0.96480 0.81015 -0.00733 -0.08541 0.18585 0.51493 0.26723 0.51709 0.24220 0.51217 0.27868 0.51355 0.27729 0.51475 0.28230 0.51438 0.26498 0.51710 0.28932 0.51428 0.27029 0.51064 0.27428 0.51594 0.26570 0.51401 0.26970 0.51197 0.25356 0.51175 0.27567 0.51421 0.25686 0.51533 0.25273 0.51148 0.26688 0.51371 0.26298 0.50851 0.26819 0.50848 0.26131 0.51015 0.25931 0.51890 0.25419 0.51442 0.26338 0.51206 0.24011 0.48591 0.16352 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.438793 -0.163473 0.269662 -0.111368 -0.176545 -0.529083 -0.486369 -0.563872 -0.506025 0.403331 -0.817744 0.250360 -0.409552 -0.584776 0.319915 -0.846996 -0.349891 -0.584064 -0.411907 0.293554 0.217839 0.240712 0.209146 0.209166 0.202955 0.220642 0.193582 0.215428 0.215077 0.218361 0.216287 0.234476 0.212580 0.228930 0.231942 0.221640 0.223312 0.223299 0.230208 0.230541 0.226911 0.222200 0.247832 0.350569 0.00000 3.91707532e-01 -6.07108676e-01 1.07921496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9956 -1.5431 0.2743 1.8568 -122.2344 -113.1495 -123.2521 12.7508 -1.9267 -2.1951 -2.6891 6.3958 -3.7068 12.7508 -1.9267 -2.1951 -23.1380 0.3649 -3.9512 -24.4098 -65.9655 14.3846 -7.0233 -2.4816 -2.2247 10.3903 -7272.3709 -1436.9862 -422.1083 428.1304 -113.8432 -55.1225 -4.0311 -5.2417 -0.6061 -1380.5348 -1369.8366 -313.3457 -40.2903 2.1273 1.8379 0 -812.5287326 4.009E-9 1.951E-5 -1.9992607,4.7551526,-2.7558918,9.4799078,-1.432489,-1.632 C01 [X(C19H24O1)] 0.3917075 -0.6071087 0.1079215 @ -0.000019873 0.000032292 0.000002167 0.000008769 0.000012702 0.000076944 -0.000041999 -0.000011821 -0.000022980 0.000001108 0.000001508 -0.000032095 -0.000024566 -0.000020196 0.000013351 0.000024931 0.000016242 -0.000011816 -0.000009085 0.000013322 0.000014296 -0.000044508 -0.000016878 -0.000059534 0.000014254 0.000007181 -0.000000769 0.000034723 -0.000006467 -0.000026768 0.000008944 0.000002349 0.000003092 0.000009628 -0.000046411 -0.000007797 0.000004207 -0.000014906 0.000036525 0.000003663 -0.000041872 0.000037436 0.000016875 0.000032755 0.000003831 0.000023837 0.000028999 -0.000004873 -0.000051756 0.000025063 0.000002311 -0.000020051 0.000052680 0.000008210 0.000048856 -0.000002644 -0.000004267 0.000026228 -0.000050280 0.000004893 0.000010892 -0.000009971 -0.000021252 0.000000582 0.000003931 0.000009805 0.000012425 0.000000745 -0.000004864 -0.000003862 -0.000008373 0.000001228 -0.000004536 -0.000012552 0.000005690 0.000000312 -0.000002514 0.000000534 0.000008819 -0.000005072 -0.000007277 -0.000003693 0.000011364 0.000019079 0.000018624 0.000007977 0.000006340 -0.000006988 0.000009711 0.000002698 -0.000004584 0.000005267 0.000000453 0.000000594 0.000011688 -0.000001765 -0.000001322 -0.000009238 0.000005420 -0.000005795 0.000011422 -0.000012519 0.000002265 0.000021660 -0.000005306 -0.000013762 0.000000411 -0.000012861 0.000005660 0.000011115 -0.000021293 -0.000008925 -0.000010909 0.000002012 -0.000009590 -0.000003414 0.000011213 -0.000014745 0.000000396 -0.000006082 -0.000003165 -0.000010623 -0.000004321 0.000006807 -0.000013298 0.000004910 -0.000006507 -0.000000734 -0.000005688 0.000006311 -0.000022605 0.000001688 244.20269999999988 AuxInfo=1/0/N:16,11,13,14,19,9,17,8,7,6,18,10,15,20,12,5,4,2,3,1/CRV:3.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:44OCCCCCCCCC3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s4;s3;s3;s5;s8s10;s9;s12s14;s10;s12;s15;s17;s1s18s19;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s14;s16;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243152 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:16,11,13,14,19,9,17,8,7,6,18,10,15,20,12,5,4,2,3,1/CRV:3.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:44OCCCCCCCCC3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s4;s3;s3;s5;s8s10;s9;s12s14;s10;s12;s15;s17;s1s18s19;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s14;s16;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32706.inp" -scrdir="/scratch/" chk=000243152-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 000243152 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000113 0.000028 0.014502 0.003250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.276431e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.7348416573 248 576 248 73 73 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 44 44 44 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 0 244.20269999999988 AuxInfo=1/0/N:16,11,13,14,19,9,17,8,7,6,18,10,15,20,12,5,4,2,3,1/CRV:3.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:44OCCCCCCCCC3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s4;s3;s3;s5;s8s10;s9;s12s14;s10;s12;s15;s17;s1s18s19;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s14;s16;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.037851 0.000000 8.628518 1.566413 0.000000 6.568245 1.534599 2.575153 0.000000 5.798713 2.497291 3.007772 1.564237 0.000000 8.113791 2.510766 1.547627 3.039108 2.610431 0.000000 6.586825 2.929030 2.558596 2.600657 1.559741 1.557748 0.000000 9.233744 1.552876 2.458304 2.709897 3.984850 3.799229 4.435892 0.000000 6.302819 2.582399 3.971247 1.542700 2.526312 4.464207 3.936347 3.233598 0.000000 10.110362 2.386508 1.543823 3.801260 4.398833 2.658791 3.989415 2.404247 4.954606 0.000000 8.662617 2.614795 1.562133 3.087237 3.669405 2.549824 3.101505 3.156754 4.509629 2.493405 0.000000 4.261937 3.880616 4.439856 2.562089 1.538132 3.989099 2.596627 5.247037 2.926389 5.885909 4.791798 0.000000 10.389624 2.370116 2.377526 3.835977 4.804586 3.707317 4.810186 1.530842 4.635576 1.365168 3.183687 6.233974 0.000000 5.005622 3.923682 5.099372 2.530377 3.028435 5.396992 4.472451 4.651379 1.542055 6.273262 5.346022 2.586259 6.060292 0.000000 3.768879 4.395131 5.265229 2.900409 2.579262 5.140407 3.879292 5.493346 2.567272 6.636532 5.499405 1.426881 6.724666 1.528876 0.000000 11.214669 3.823136 2.678966 5.173225 5.520920 3.254346 4.771067 3.873014 6.405466 1.506787 3.343436 7.006890 2.576033 7.687584 7.910070 0.000000 3.695800 5.056335 5.324915 3.873100 2.579045 4.529265 2.995297 6.508827 4.342226 6.804125 5.603289 1.421137 7.345704 3.864906 2.439614 7.739566 0.000000 2.478571 5.809725 6.625552 4.305140 3.876066 6.404272 5.022502 6.878783 3.859821 8.030138 6.747671 2.460279 8.132963 2.527697 1.416990 9.276099 2.795454 0.000000 2.406424 6.328788 6.675181 5.020246 3.886734 5.927571 4.382767 7.716653 5.221679 8.169344 6.834728 2.479816 8.654094 4.372727 2.845148 9.129706 1.407570 2.443093 0.000000 1.409542 6.641389 7.233862 5.188496 4.390544 6.739319 5.230642 7.871243 5.020002 8.708030 7.333386 2.853329 8.997078 3.840529 2.461689 9.821264 2.427664 1.411043 1.411221 0.000000 8.215056 1.114729 2.145359 2.139400 2.609610 2.590126 3.099256 2.128507 2.860173 2.663350 3.522326 4.045032 2.669113 4.270704 4.647150 3.941626 5.144760 6.046578 6.440755 6.818897 0.000000 6.515490 2.176695 2.788668 1.110851 2.195060 3.409711 2.885763 3.060356 2.157295 4.080070 2.684994 2.830823 4.156298 2.678225 3.034050 5.406242 4.043809 4.314281 5.083470 5.188528 3.066677 0.000000 6.184873 2.677497 3.371175 2.144514 1.115962 2.848448 2.155138 4.116041 2.710495 4.526117 4.388943 2.148205 4.862768 3.422115 3.067755 5.607688 3.036544 4.309904 4.297341 4.809219 2.306920 3.073000 0.000000 8.475921 2.761277 2.179372 3.465307 2.929173 1.109667 2.191008 3.991213 4.676064 2.842788 3.506109 4.348681 3.795336 5.731957 5.499918 3.328537 4.872346 6.770795 6.273878 7.102719 2.368134 4.105133 2.723379 0.000000 8.708805 3.500057 2.208564 4.036144 3.549770 1.108818 2.186459 4.632863 5.512800 3.026842 2.765365 4.775805 4.282545 6.362659 5.999865 3.133131 5.087000 7.185749 6.444349 7.380252 3.639568 4.222683 3.855472 1.783157 0.000000 6.429398 3.462346 2.904756 2.953058 2.189248 2.200593 1.107543 4.843730 4.333183 4.395831 2.850047 2.799564 5.241965 4.636183 3.979282 5.126329 3.048670 4.996562 4.299765 5.133294 3.912835 2.807459 3.074053 3.102738 2.472458 0.000000 6.468511 3.881421 3.497013 3.543583 2.193427 2.170545 1.106799 5.410657 4.710106 4.796553 4.110565 2.860170 5.698411 5.117754 4.272384 5.382493 2.774657 5.239316 4.118001 5.184627 3.818898 3.910955 2.449503 2.448548 2.518375 1.769715 0.000000 9.441232 2.229573 3.423320 3.166605 4.434683 4.597791 5.139641 1.105929 3.185051 3.276218 4.241803 5.602077 2.210979 4.661563 5.675109 4.676643 6.927198 7.024747 8.073157 8.109693 2.400035 3.694311 4.360445 4.594021 5.514202 5.660952 6.040438 0.000000 9.253822 2.228294 2.938195 2.948102 4.401045 4.388135 4.864360 1.111720 3.403531 3.021138 3.071783 5.484112 2.194718 4.610159 5.565667 4.426991 6.771269 6.883801 7.893460 7.936854 3.076900 2.907870 4.756929 4.797379 5.135230 5.042099 5.921953 1.780840 0.000000 7.166906 2.800532 4.254810 2.191930 3.499438 5.064075 4.771710 2.873750 1.106909 4.988452 4.687887 3.985265 4.390137 2.178713 3.502115 6.490506 5.405742 4.690010 6.249289 5.943913 3.203474 2.558512 3.684376 5.292921 6.090428 5.103689 5.640263 2.640884 2.847128 0.000000 6.516273 2.863856 4.315237 2.175636 2.711246 4.615209 4.164579 3.557379 1.109520 5.167121 5.161037 3.180398 4.837399 2.189495 2.954129 6.564089 4.499938 4.175125 5.390566 5.250204 2.694442 3.075463 2.422955 4.563187 5.713952 4.792671 4.764775 3.282220 4.006106 1.782037 0.000000 9.125484 2.825104 2.213744 3.345243 4.305919 3.515377 4.041145 2.827075 4.539183 2.715481 1.104791 5.365052 2.961731 5.405673 5.830385 3.688460 6.327159 7.075979 7.492574 7.818526 3.852646 2.816635 5.011279 4.361664 3.818714 3.795144 5.101315 3.898280 2.403594 4.457242 5.289860 0.000000 9.413899 3.558845 2.200562 4.135578 4.508922 2.860742 3.618913 4.024149 5.593719 2.739788 1.106580 5.620649 3.678979 6.407809 6.447268 3.064392 6.253276 7.649151 7.487064 8.110645 4.333295 3.748087 5.191063 3.812767 2.633571 3.275722 4.471611 5.124328 3.970099 5.786662 6.198062 1.784403 0.000000 7.738197 2.978965 2.234769 2.877851 3.268841 2.769550 2.731206 3.784919 4.298804 3.486964 1.103671 4.109451 4.125881 4.837515 4.804322 4.352015 4.826250 5.945550 5.967224 6.452437 3.903302 2.228411 4.191017 3.828215 3.006125 2.159796 3.732683 4.794457 3.606528 4.625457 5.052727 1.786433 1.780187 0.000000 11.427398 3.414749 3.437059 4.862213 5.870384 4.714562 5.886537 2.318821 5.509122 2.184429 4.129153 7.294261 1.096009 6.961482 7.726706 2.921637 8.425110 9.131177 9.729058 10.040147 3.593228 5.172326 5.860238 4.706741 5.203527 6.322337 6.743859 2.654277 2.819825 5.123478 5.653363 3.770149 4.490530 5.120243 0.000000 5.261867 4.252919 5.302111 2.887585 3.633179 5.780157 4.889762 4.792832 2.169884 6.471053 5.236312 3.197680 6.220661 1.110651 2.154908 7.890239 4.398663 2.896122 4.819231 4.199688 4.835004 2.600625 4.246623 6.280917 6.665252 4.825003 5.646420 4.909742 4.490563 2.415260 3.083002 5.144460 6.287895 4.656840 7.097926 0.000000 5.060072 4.756633 6.055269 3.490473 3.936348 6.350508 5.446258 5.337949 2.190433 7.132716 6.392862 3.392849 6.794785 1.107608 2.167597 8.572643 4.548623 2.705739 4.843679 4.081148 4.959847 3.743151 4.110092 6.569682 7.354140 5.686595 6.005255 5.139298 5.323975 2.586085 2.464402 6.396963 7.468288 5.930917 7.619729 1.771682 0.000000 11.330606 4.344526 2.965551 5.526448 5.838117 3.481929 4.901281 4.461782 6.876425 2.172285 3.120602 7.236102 3.288629 8.033113 8.172661 1.108375 7.874965 9.489832 9.232978 9.965742 4.662379 5.557158 6.103388 3.831265 3.078327 5.028774 5.519533 5.393845 4.801704 6.982007 7.172841 3.502996 2.498811 4.089128 3.669403 8.122453 8.992081 0.000000 11.151613 4.143180 3.011060 5.425705 5.480184 3.054376 4.608523 4.485623 6.670950 2.169472 3.919341 6.964698 3.310719 7.933431 7.996863 1.107741 7.558901 9.336242 8.962400 9.766961 4.016797 5.794887 5.426533 2.861120 2.822128 5.100051 5.009556 5.203118 5.188989 6.904420 6.691856 4.480789 3.632809 4.792115 3.710679 8.261319 8.801150 1.775366 0.000000 12.192177 4.522876 3.600684 5.969235 6.451915 4.303675 5.818092 4.235805 7.072010 2.172329 4.224675 7.958689 2.745959 8.432643 8.785589 1.104116 8.758516 10.174942 10.149523 10.791100 4.583016 6.224720 6.466940 4.262580 4.228248 6.198594 6.435745 4.898564 4.774399 7.024028 7.188424 4.352707 3.956218 5.288019 2.650970 8.622314 9.260691 1.788390 1.788601 0.000000 4.555214 5.180831 5.172265 4.247581 2.782677 4.113221 2.641840 6.705852 4.982440 6.612233 5.508598 2.180016 7.332633 4.759351 3.436098 7.364181 1.094547 3.889842 2.150294 3.409532 5.195402 4.459859 3.151483 4.418321 4.496950 2.742179 2.074001 7.211594 7.056771 6.042551 5.076377 6.373285 5.999724 4.796946 8.411633 5.293118 5.503018 7.456290 7.065531 8.415797 0.000000 2.737159 6.420070 7.366213 4.917247 4.751948 7.303133 5.990594 7.314280 4.194358 8.710534 7.439637 3.451712 8.669830 2.699841 2.174944 10.028215 3.895437 1.099991 3.439934 2.179639 6.691099 4.874761 5.149019 7.667405 8.125759 5.950268 6.284319 7.355825 7.226832 4.837111 4.535325 7.633458 8.390605 6.660249 9.616252 2.888164 2.514335 10.262993 10.159415 10.876738 4.989829 0.000000 2.607061 7.241613 7.448409 6.002929 4.768430 6.552788 5.022316 8.675210 6.289503 8.941104 7.581996 3.474823 9.527089 5.466176 3.938926 9.790960 2.190303 3.430061 1.093844 2.168267 7.317892 6.050477 5.131833 6.879489 6.937729 4.890564 4.569459 9.069740 8.874669 7.327659 6.420447 8.311821 8.129794 6.696396 10.610032 5.887872 5.912451 9.842285 9.547287 10.838884 2.496293 4.337127 0.000000 0.989276 8.329216 9.045011 6.824111 6.247197 8.671742 7.181322 9.411065 6.365298 10.496407 9.052846 4.727144 10.658679 4.952065 3.947836 11.679972 4.410997 2.539236 3.244399 1.986889 8.539462 6.742861 6.629562 9.039678 9.331635 7.028479 7.171376 9.544593 9.366230 7.127343 6.606419 9.411645 9.866824 8.142169 11.664979 5.126144 4.837314 11.822177 11.682943 12.620935 5.357564 2.373566 3.577571 0.000000 C19H24O 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 0 244.20269999999988 AuxInfo=1/0/N:16,11,13,14,19,9,17,8,7,6,18,10,15,20,12,5,4,2,3,1/CRV:3.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:44OCCCCCCCCC3CC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s4;s3;s3;s5;s8s10;s9;s12s14;s10;s12;s15;s17;s1s18s19;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s14;s16;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9165030 0.1760188 0.1556688 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= 14196 NPrTT= 71368 LenC2= 12748 LenP2D= 41258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.130256966849 -812.254013425623 -0.123756458775 -812.511113008209 -0.257099582586 -812.516837112835 -0.005724104626 -812.527749539403 -0.010912426567 -812.528641860902 -0.000892321499 -812.528677455911 -0.000035595009 -812.528685873733 -0.000008417822 -812.528727380158 -0.000041506425 -812.528727724138 -0.000000343981 -812.528728050479 -0.000000326340 -812.528728465374 -0.000000414895 -812.528728487605 -0.000000022231 -812.528728488791 -0.000000001186 -812.528728489001 -0.000000000210 -812.528728489024 -0.000000000024 -812.528728489046 -0.000000000022 -812.528728489 17 8.081979383570e+02 -5.009424132355e+03 1.827962623851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410966. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.42D+02 1.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 9.63D+01 2.96D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.58D-01 7.02D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.46D-04 8.08D-04. 62 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.30D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.45D-12 4.59D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.33D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.150 -1.349 204.555 8.356 3.662 129.124 395.081 -8.445 404.078 23.022 12.444 235.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4650.300S 2018-01-21T09:08:09.000+01:00 -18.78586 -9.95882 -9.90878 -9.90234 -9.90004 -9.89983 -9.89810 -9.89633 -9.89583 -9.89517 -9.89374 -9.89202 -9.88867 -9.88865 -9.88833 -9.88823 -9.88708 -9.88651 -9.88388 -9.87674 -0.96228 -0.78804 -0.77375 -0.73442 -0.71132 -0.68477 -0.67683 -0.65868 -0.64681 -0.63165 -0.60210 -0.57779 -0.56674 -0.55408 -0.53601 -0.51199 -0.49888 -0.47971 -0.47400 -0.44643 -0.43322 -0.41795 -0.41481 -0.40036 -0.39582 -0.39164 -0.38032 -0.37657 -0.36886 -0.36145 -0.35529 -0.34605 -0.34544 -0.34133 -0.34011 -0.33313 -0.32887 -0.32009 -0.31339 -0.30741 -0.30573 -0.29506 -0.28891 -0.28397 -0.27935 -0.27354 -0.26726 -0.26141 -0.24917 -0.23608 -0.21295 -0.19337 -0.18393 -0.03257 -0.01627 -0.00642 0.03650 0.07706 0.08455 0.08610 0.09603 0.09693 0.10100 0.10910 0.11377 0.11945 0.12304 0.12969 0.13433 0.13648 0.14005 0.14955 0.15059 0.15185 0.15615 0.16413 0.16603 0.17018 0.17345 0.17441 0.17885 0.18268 0.19128 0.19264 0.20306 0.20733 0.21031 0.21235 0.21761 0.22122 0.22586 0.23425 0.23958 0.24684 0.25186 0.26043 0.26661 0.27014 0.27069 0.27964 0.29010 0.29173 0.30558 0.31293 0.31662 0.31867 0.32326 0.33359 0.33597 0.34640 0.35494 0.36116 0.36337 0.36705 0.37491 0.38336 0.38528 0.39200 0.39816 0.40629 0.40825 0.41287 0.42023 0.42222 0.42825 0.43481 0.43649 0.44542 0.45024 0.45380 0.46503 0.48106 0.48816 0.49468 0.50714 0.51464 0.52035 0.52518 0.53527 0.54612 0.55243 0.55575 0.57664 0.58202 0.58896 0.60119 0.60250 0.62566 0.63747 0.64934 0.66070 0.67419 0.68198 0.68735 0.71717 0.72261 0.75033 0.77645 0.79728 0.81340 0.83919 0.84791 0.86275 0.87437 0.88727 0.90235 0.92481 0.93636 0.94106 0.95270 0.96109 0.97137 0.98553 0.99972 1.00871 1.02303 1.02732 1.05066 1.05884 1.07662 1.07999 1.09433 1.09649 1.10955 1.12203 1.13065 1.13885 1.14933 1.16528 1.18215 1.19974 1.21394 1.22861 1.24136 1.24458 1.26423 1.28299 1.31494 1.33500 1.34676 1.37457 1.42936 1.43374 1.47632 1.51812 1.63350 1.63968 1.73825 22.33419 22.44994 22.53912 22.57710 22.59378 22.61411 22.61709 22.63804 22.64088 22.66040 22.68651 22.70387 22.70567 22.72913 22.73724 22.76203 22.76628 22.77723 22.81250 41.52594 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.438792 -0.163571 0.269818 -0.111298 -0.176649 -0.529169 -0.486281 -0.563860 -0.506067 0.403274 -0.817780 0.250318 -0.409538 -0.584773 0.319983 -0.847001 -0.349857 -0.584062 -0.411915 0.293541 0.217857 0.240706 0.209161 0.209168 0.202955 0.220627 0.193567 0.215436 0.215082 0.218370 0.216298 0.234481 0.212583 0.228927 0.231937 0.221636 0.223310 0.223303 0.230214 0.230545 0.226910 0.222202 0.247835 0.350570 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 O C C C C C C C C C C C C C C C C C C C -0.088222 0.054287 0.269818 0.129407 0.032512 -0.117045 -0.072086 -0.133342 -0.071399 0.403274 -0.141790 0.250318 -0.177601 -0.139828 0.319983 -0.162939 -0.122947 -0.361860 -0.164080 0.293541 0.00000 -3.82857311e-01 6.13188982e-01 1.05354025e-01 2.63150040e+02 -1.34897028e+00 2.04554695e+02 8.35638405e+00 3.66165163e+00 1.29124048e+02 -10.9818 -8.0615 -0.0005 0.0005 0.0007 4.4862 35.3943 60.2332 98.9042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3589 60.2251 98.9032 116.8969 143.6141 161.0363 177.5601 205.0907 221.3260 225.4002 241.9865 251.7270 260.2687 290.0218 301.2802 334.8774 350.5948 354.2001 375.3767 398.4601 432.6350 440.6862 444.0531 474.2048 501.2550 510.8315 543.2085 559.6149 564.1054 590.2538 625.5126 659.8722 702.1912 711.9951 725.9382 780.2735 805.5514 818.3345 826.0622 840.0624 843.6819 864.4529 900.9755 911.6609 925.5142 929.1187 945.2173 951.6389 976.7656 991.1875 1009.9947 1015.9145 1021.9851 1040.9887 1051.8565 1068.9464 1093.2089 1102.6711 1103.8460 1117.1438 1133.3399 1138.2195 1158.2859 1164.1337 1172.2407 1175.8071 1195.0605 1210.7744 1216.5057 1230.5777 1242.6822 1252.0158 1259.6572 1270.6997 1286.6660 1289.4402 1292.8038 1302.5591 1315.9322 1325.6191 1330.1332 1337.4031 1342.6429 1354.3909 1376.6984 1381.8186 1383.9371 1394.7545 1425.4552 1454.6457 1456.1030 1461.0165 1464.8278 1468.3423 1469.6430 1472.0171 1482.2612 1490.9094 1499.0785 1601.0222 1618.6174 1649.5805 2901.1188 2919.2059 2948.4885 2954.3763 2958.1331 2960.8783 2962.3267 2973.3902 2978.5861 2984.4811 3013.2713 3016.8928 3027.7080 3028.5632 3034.8012 3039.4008 3065.3324 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