Gaussian 09 GINC-KIMIK2023 CBGUSER 000292218 EM64L-G09RevD.01 10-Apr-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 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30935.inp" -scrdir="/scratch/" chk=000292218.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 000292218 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 13 42 17 44 20 22 7 14 18 6 8 9 11 7 10 23 12 24 13 25 26 14 27 28 15 29 30 16 17 16 31 32 15 33 34 35 36 37 19 20 38 39 40 21 41 21 43 45 46 47 1.4473 0.9709 1.3708 1.0089 1.3959 1.4517 1.4975 1.5 1.4924 1.5579 1.5441 1.5523 1.5235 1.546 1.5387 1.1202 1.5468 1.1219 1.5301 1.111 1.1086 1.5361 1.1071 1.1068 1.5315 1.1059 1.1075 1.4119 1.4073 1.5042 1.1105 1.1109 1.5374 1.1114 1.112 1.112 1.1037 1.108 1.4077 1.416 1.1005 1.1014 1.1025 1.395 1.0882 1.3907 1.0872 1.0963 1.093 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 17 20 7 7 14 6 6 6 8 8 9 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 13 13 25 5 5 5 14 14 27 6 6 6 15 15 29 5 5 16 7 7 7 16 16 31 1 1 1 8 8 15 4 4 4 9 9 34 10 10 10 13 13 36 11 11 12 2 2 11 4 4 4 38 38 39 16 16 21 3 3 17 19 19 20 3 3 3 45 45 46 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 42 44 22 14 18 18 8 9 11 9 11 11 7 10 23 10 23 23 6 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 17 17 16 31 32 31 32 32 8 15 33 15 33 33 9 34 35 34 35 35 13 36 37 36 37 37 12 19 19 11 20 20 38 39 40 39 40 40 21 41 41 17 21 21 20 43 43 45 46 47 46 47 47 110.9166 109.829 114.0265 113.0657 111.9331 110.5055 107.7737 107.6139 110.9988 109.1031 113.4531 107.7369 108.628 112.6022 107.6844 111.7518 107.9288 108.0621 107.3483 115.7607 106.1482 110.3679 109.0394 107.9567 111.7845 111.7568 110.1792 109.4975 109.0526 104.2817 111.9578 109.5518 109.6602 109.4955 109.6829 106.3333 111.0868 109.8032 110.4191 109.8333 109.3744 106.205 120.8706 122.2059 116.8271 115.2492 108.6919 109.3209 108.8291 109.136 105.1301 103.8237 109.5088 107.7788 112.1328 111.6538 111.5535 110.5542 112.6375 107.4561 109.8571 109.2395 106.9565 109.8777 110.3691 110.5573 110.773 109.3079 105.888 122.3453 121.169 116.4818 120.1663 118.4994 121.3131 114.9781 109.2557 108.7243 108.4803 108.2285 106.8729 121.4222 119.5778 118.9969 114.7419 123.9474 121.1028 118.0188 121.3372 120.6327 102.1795 110.2702 110.1696 111.5288 110.9975 111.3437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 42 42 42 44 44 22 22 20 20 20 14 14 14 18 18 18 7 7 7 18 18 18 7 7 7 14 14 14 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 9 9 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 16 16 7 7 31 31 32 32 1 1 1 8 8 8 33 33 33 11 11 12 12 2 2 11 11 16 16 41 41 3 3 17 17 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 13 13 13 17 17 20 20 22 22 22 7 7 7 7 7 7 14 14 14 14 14 14 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 15 33 11 20 17 21 45 46 47 6 12 24 6 12 24 9 34 35 9 34 35 38 39 40 38 39 40 7 10 23 7 10 23 7 10 23 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 16 17 16 17 16 17 4 12 24 4 12 24 4 12 24 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 1 15 33 1 15 33 1 15 33 4 34 35 4 34 35 4 34 35 13 36 37 13 36 37 13 36 37 12 19 12 19 2 20 2 20 11 19 11 19 11 19 10 36 37 10 36 37 10 36 37 21 41 21 41 3 21 3 21 20 43 20 43 19 43 19 43 -177.8981 -57.9773 63.5495 179.2161 0.8711 -117.7689 67.4329 178.1295 59.4497 -63.8487 -61.6372 62.1164 -178.1408 172.7779 -63.4685 56.2742 55.9571 -67.3702 175.0889 -177.694 58.9786 -58.5623 65.9219 -56.2959 -172.5936 -61.0571 176.7251 60.4274 -179.3339 56.3377 -62.6902 -61.7949 173.8766 54.8488 55.8657 -68.4628 172.5093 -56.1575 -179.285 65.2694 -172.7288 64.1437 -51.3019 67.1593 -55.9682 -171.4138 56.1819 -65.4887 178.1656 172.8548 51.1843 -65.1614 -63.5728 174.7566 58.411 -24.4205 159.2613 -145.9503 37.7315 93.1652 -83.153 64.1713 -62.8183 178.7564 -170.9973 62.013 -56.4122 -52.3154 -179.305 62.2697 -57.1837 -178.8749 64.3458 -179.7737 58.5351 -58.2441 61.6237 -60.0675 -176.8468 -84.8447 152.7255 38.4825 37.3179 -85.1119 160.6451 156.4032 33.9735 -80.2696 176.0555 57.9335 -68.0945 -59.5448 -177.6667 56.3052 53.9797 -64.1422 169.8297 -52.7608 72.1619 -170.8073 68.942 -166.1352 -49.1044 -174.7316 -49.8088 67.222 54.9248 177.3726 -65.812 176.5985 -60.9537 55.8617 -67.2137 55.234 172.0495 -1.4888 179.2493 175.0204 -4.2415 2.4385 -179.2638 -174.0203 4.2773 -5.0677 174.2267 117.2886 -63.417 -128.4928 50.8016 -170.5316 67.2602 -49.0441 -55.8389 -178.0471 65.6486 70.2437 -51.9645 -168.2688 1.773 -178.8825 -177.5303 1.8142 1.5206 176.4813 -176.8047 -1.844 0.8338 179.6167 -178.5144 0.2686 173.6799 -5.112 -0.8016 -179.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15267 LenP2D= 49127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.83D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00473 0.00499 0.00524 0.00549 0.00611 0.00823 0.00967 0.01044 0.01219 0.01321 0.01437 0.01588 0.01850 0.01988 0.02009 0.02067 0.02082 0.02112 0.02186 0.02278 0.02470 0.02761 0.02909 0.03506 0.03726 0.03979 0.04195 0.04442 0.04482 0.04650 0.04727 0.04821 0.04910 0.04959 0.05191 0.05380 0.05488 0.05692 0.05772 0.05954 0.06488 0.06539 0.06731 0.07277 0.07668 0.07818 0.07911 0.08073 0.08165 0.08203 0.08315 0.08667 0.09055 0.09487 0.09681 0.10064 0.10427 0.10681 0.10936 0.11375 0.13466 0.14127 0.14497 0.15327 0.15892 0.15977 0.15994 0.16007 0.16018 0.16087 0.16180 0.16405 0.16495 0.17141 0.17255 0.18848 0.19108 0.21033 0.22435 0.23038 0.24310 0.24882 0.25213 0.25502 0.25863 0.26636 0.26985 0.27297 0.27616 0.27964 0.28473 0.28739 0.29188 0.29441 0.30906 0.31297 0.31554 0.31707 0.32131 0.32295 0.32357 0.32384 0.32470 0.32540 0.32563 0.32750 0.32821 0.32900 0.32934 0.32966 0.33047 0.33239 0.33304 0.33430 0.33565 0.33698 0.34161 0.34385 0.34989 0.35015 0.35501 0.36163 0.38381 0.39305 0.39968 0.42175 0.43899 0.44918 0.46299 0.47221 0.47729 0.50244 0.51981 0.52955 RFO step: Lambda=-3.20223716D-07. 1 2 0.00089670 0.00000048 0.00000033 0.00000009 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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1.88384 1.95819 1.88772 1.91398 1.90288 1.91739 1.88186 1.93974 1.91283 1.92551 1.91855 1.90038 1.86535 2.10639 2.13422 2.03854 2.00069 1.89182 1.91371 1.90596 1.90438 1.84044 1.85105 1.94441 1.91019 1.93829 1.91245 1.90668 1.94005 1.95619 1.87909 1.91789 1.90733 1.86067 1.92422 1.92330 1.92489 1.92912 1.88677 1.87462 2.12799 2.10522 2.04990 2.12360 2.03645 2.12291 1.99724 1.91460 1.90975 1.88236 1.87185 1.88455 2.12856 2.07419 2.08038 1.96551 2.20498 2.11256 2.05570 2.10490 2.12236 1.84254 1.93611 1.93648 1.91651 1.91653 1.91455 -3.10546 -0.99436 1.11610 -3.12765 0.03660 3.13541 0.01097 3.13821 1.06310 -1.06965 -1.00341 1.15190 -3.04782 2.96811 -1.15976 0.92370 0.91929 -1.23462 3.00774 -3.03932 1.08995 -0.95086 1.25756 -0.86043 -2.92485 -1.07266 3.09254 1.02812 -3.09832 0.97838 -1.08681 -1.05763 3.01906 0.95388 0.99002 -1.21647 3.00153 -0.99079 3.14099 1.07947 -3.01096 1.12082 -0.94070 1.15182 -0.99959 -3.06111 0.98299 -1.11647 3.11877 3.00288 0.90341 -1.14453 -1.08777 3.09596 1.04801 -0.41686 2.82429 -2.53215 0.70899 1.62171 -1.42033 1.06535 -1.15863 3.07550 -3.01817 1.04104 -1.00803 -0.93994 3.11927 1.07021 -0.99936 -3.12346 1.11039 3.11298 0.98888 -1.06045 1.04728 -1.07682 -3.12616 -1.42937 2.71994 0.71921 0.72775 -1.40613 2.87633 2.78914 0.65526 -1.34547 3.13190 1.01685 -1.09116 -0.98110 -3.09615 1.07902 1.06012 -1.05493 3.12024 -0.90695 1.26872 -2.97851 1.18369 -2.92382 -0.88786 -3.04079 -0.86512 1.17084 0.96623 3.10037 -1.11609 3.08699 -1.06206 1.00467 -1.15824 0.97590 3.04262 0.00721 -3.12035 3.05453 -0.07303 0.00758 3.12539 -3.03812 0.07970 -0.16419 2.96380 1.96200 -1.19320 -2.31777 0.81021 -3.03191 1.12056 -0.92658 -0.97266 -3.10336 1.13268 1.13876 -0.99195 -3.03909 0.02124 -3.13155 -3.10693 0.02346 -0.04064 3.08482 3.12360 -0.03412 0.02690 -3.13741 -3.10346 0.01542 3.10235 -0.01629 -0.02076 -3.13940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.004651 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.332758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 13 42 17 44 20 22 7 14 18 6 8 9 11 7 10 23 12 24 13 25 26 14 27 28 15 29 30 16 17 16 31 32 15 33 34 35 36 37 19 20 38 39 40 21 41 21 43 45 46 47 1.4794 0.9915 1.4057 0.9966 1.4175 1.4614 1.491 1.4839 1.4716 1.5636 1.5599 1.5641 1.5477 1.5423 1.5479 1.1097 1.5565 1.1094 1.5333 1.099 1.1091 1.5402 1.1076 1.1062 1.5469 1.1084 1.1072 1.4338 1.4191 1.5283 1.1094 1.1079 1.5421 1.113 1.1188 1.1077 1.1101 1.1085 1.4141 1.4238 1.12 1.1056 1.106 1.4117 1.0965 1.4032 1.094 1.1 1.1069 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 17 20 7 7 14 6 6 6 8 8 9 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 13 13 25 5 5 5 14 14 27 6 6 6 15 15 29 5 5 16 7 7 7 16 16 31 1 1 1 8 8 15 4 4 4 9 9 34 10 10 10 13 13 36 11 11 12 2 2 11 4 4 4 38 38 39 16 16 21 3 3 17 19 19 20 3 3 3 45 45 46 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 42 44 22 14 18 18 8 9 11 9 11 11 7 10 23 10 23 23 6 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 17 17 16 31 32 31 32 32 8 15 33 15 33 33 9 34 35 34 35 35 13 36 37 36 37 37 12 19 19 11 20 20 38 39 40 39 40 40 21 41 41 17 21 21 20 43 43 45 46 47 46 47 47 108.4138 107.4326 117.5789 114.9072 114.2264 112.6408 107.2107 107.2183 110.0924 109.0094 114.9875 108.0596 109.3353 112.3977 106.4372 113.0799 106.9986 108.2265 109.2134 115.8215 105.8487 109.0134 108.9312 107.8009 112.8547 111.2452 107.7446 109.2949 107.576 107.9302 112.1896 108.1567 109.6664 109.0315 109.8578 107.8239 111.145 109.5915 110.3277 109.9293 108.8727 106.8782 120.6943 122.2664 116.8043 114.6253 108.364 109.6664 109.2183 109.1197 105.4447 106.049 111.4145 109.4478 111.0504 109.5785 109.2446 111.1649 112.0863 107.6574 109.8768 109.2832 106.611 110.2458 110.1973 110.292 110.5306 108.1068 107.4055 121.9206 120.6139 117.4606 121.6877 116.6665 121.6325 114.4234 109.6933 109.4152 107.8596 107.2572 107.9823 121.9549 118.8472 119.1949 112.6045 126.3521 121.0354 117.7926 120.5971 121.5971 105.5768 110.9347 110.9663 109.8102 109.7915 109.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 42 42 42 44 44 22 22 20 20 20 14 14 14 18 18 18 7 7 7 18 18 18 7 7 7 14 14 14 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 9 9 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 16 16 7 7 31 31 32 32 1 1 1 8 8 8 33 33 33 11 11 12 12 2 2 11 11 16 16 41 41 3 3 17 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 13 13 13 17 17 20 20 22 22 22 7 7 7 7 7 7 14 14 14 14 14 14 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 15 33 11 20 17 21 45 46 47 6 12 24 6 12 24 9 34 35 9 34 35 38 39 40 38 39 40 7 10 23 7 10 23 7 10 23 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 16 17 16 17 16 17 4 12 24 4 12 24 4 12 24 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 1 15 33 1 15 33 1 15 33 4 34 35 4 34 35 4 34 35 13 36 37 13 36 37 13 36 37 12 19 12 19 2 20 2 20 11 19 11 19 11 19 10 36 37 10 36 37 10 36 37 21 41 21 41 3 21 3 21 20 43 20 43 19 43 19 -177.8427 -56.8924 64.0346 -179.207 2.102 179.6947 0.7231 179.7669 60.8632 -61.335 -57.4825 66.0155 -174.6171 170.1133 -66.3887 52.9788 52.6653 -70.7408 172.3271 -174.1876 62.4062 -54.5259 72.0538 -49.2977 -167.5805 -61.4233 177.2251 58.9423 -177.543 56.0189 -62.2946 -60.6076 172.9543 54.6408 56.7114 -69.7267 171.9598 -56.7439 179.9855 61.8723 -172.4961 64.2334 -53.8798 66.0171 -57.2535 -175.3667 56.3237 -63.9669 178.6917 172.071 51.7804 -65.561 -62.3185 177.3909 60.0495 -23.8796 161.8686 -145.0826 40.6655 92.9158 -81.3361 61.0479 -66.3949 176.216 -172.9041 59.6531 -57.736 -53.84 178.7172 61.328 -57.2376 -178.9452 63.6353 178.3682 56.6606 -60.7589 60.0159 -61.6917 -179.1112 -81.8757 155.8692 41.248 41.7268 -80.5283 164.8505 159.8293 37.5742 -77.047 179.4427 58.2575 -62.5215 -56.2111 -177.3962 61.8248 60.7283 -60.4569 178.7641 -51.9596 72.7013 -170.6487 67.822 -167.5171 -50.8671 -174.2189 -49.5579 67.0921 55.3649 177.6396 -63.9462 176.8753 -60.85 57.5643 -66.3602 55.9144 174.3287 0.4327 -178.7518 174.9881 -4.1964 0.4163 179.0424 -174.0465 4.5796 -9.4466 169.7625 112.3437 -68.4472 -132.8636 46.3455 -173.717 64.2049 -53.0863 -55.7386 -177.8166 64.8921 65.2372 -56.8408 -174.1321 1.2207 -179.4124 -177.9993 1.3676 -2.3022 176.7311 179.006 -1.9606 1.5452 -179.754 -177.8196 0.8812 177.6995 -0.9875 -1.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094545 0.000000 6.179488 2.655221 0.000000 6.421608 5.432917 6.925423 0.000000 3.748166 2.910401 4.931525 2.929922 0.000000 4.193807 4.395535 6.180319 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6.168063 6.305147 1.788076 0.000000 8.444936 6.690697 7.460315 2.187003 4.710009 4.340942 2.918703 6.238868 4.255537 5.468397 4.646727 3.005873 7.072678 2.803422 6.830723 3.910001 5.723653 1.119973 4.568465 6.191382 5.713803 8.285082 4.722512 3.190717 6.788426 6.483621 4.786614 4.915892 5.605542 5.502739 3.821392 2.273150 7.142002 2.658265 3.066480 7.652847 7.123408 0.000000 8.316455 7.472791 8.611952 2.117716 4.925142 4.047303 2.668010 6.297256 4.607260 5.063722 5.298783 3.402259 7.002006 3.411972 6.422060 4.685032 6.591008 1.105639 5.622013 7.285202 6.888031 9.567006 4.118952 2.339152 7.060838 6.306621 4.790439 5.525340 4.889942 5.364320 3.924545 3.033569 7.277752 3.793238 3.647763 7.211991 6.504912 1.798974 0.000000 8.563902 7.160305 8.406634 2.114476 4.952551 4.562580 3.422668 6.307252 4.091614 5.910260 5.384863 4.195790 7.343399 2.701894 7.087409 5.058542 6.479641 1.106005 5.979709 7.224590 7.028924 9.398326 4.522774 3.587267 6.864153 6.254875 4.231504 4.795592 6.001097 6.257806 5.037226 3.798026 7.662908 3.129042 2.407644 8.028863 7.111173 1.792354 1.789057 0.000000 7.501813 5.293353 4.670999 4.911961 4.758318 4.874480 4.204418 5.978831 5.428494 5.030545 3.458571 2.677435 6.107724 4.947684 6.194131 2.167560 3.891940 5.173863 1.096490 3.405307 2.169154 5.016372 5.936844 4.801966 6.297712 6.856536 6.429121 5.718713 5.520062 4.191571 2.799165 2.537766 5.466621 4.174008 5.878456 6.571120 7.088734 4.496414 5.564482 6.102867 0.000000 0.991487 4.949224 6.705341 7.211645 4.574962 4.847613 6.325901 3.277165 5.808494 4.105900 5.129339 6.655741 2.024441 7.107866 2.649439 6.113903 5.282234 8.628658 6.981917 6.278656 7.068019 7.922369 4.986929 6.787199 3.528532 3.515154 5.805341 6.042324 4.806628 4.360034 6.612424 7.750296 2.408556 7.478317 7.935390 2.536712 2.900043 9.071300 8.881453 9.279996 7.831005 0.000000 7.623085 4.591778 2.824475 6.573533 5.532926 6.241799 6.023991 6.373620 6.176653 6.369064 3.985638 4.697645 6.490834 6.088769 7.094775 3.459468 3.460719 7.072877 2.182160 2.185046 1.093984 2.654582 7.299704 6.848857 6.278620 7.416902 7.259873 6.030198 7.138369 5.486349 4.953265 4.774817 5.614473 5.181904 6.945771 7.418964 8.072363 6.417037 7.686350 7.842232 2.503463 7.949938 0.000000 4.855600 0.996567 1.990764 6.361928 3.965702 5.435455 6.136437 3.817390 4.372555 5.848145 3.264799 5.792530 4.361894 5.319552 5.728028 4.379175 1.951528 7.505430 4.557715 2.365526 3.766664 3.379786 6.077995 7.192280 3.006375 4.739253 5.144059 3.684726 6.947645 5.544963 6.391258 6.402685 3.845488 4.945917 5.982706 6.319687 6.388758 7.416198 8.323533 7.969561 5.631818 5.491949 4.468263 0.000000 7.908486 4.440968 2.051595 8.892207 7.002427 8.254038 8.563143 7.170403 7.459976 8.437058 5.742812 7.641256 7.362119 7.927556 8.549059 6.131677 4.414445 9.696912 5.399300 3.344644 4.002293 1.099956 9.126973 9.567620 6.515059 8.194183 8.414143 6.811870 9.446522 7.748770 8.058522 7.948326 6.490771 7.150462 8.591496 8.873349 9.430520 9.226510 10.507752 10.245429 6.110588 8.270585 3.749313 3.588072 0.000000 7.630695 4.604466 2.125367 8.359035 6.597609 7.596093 7.793906 6.930471 7.319739 7.564860 5.171891 6.666665 6.883220 7.654173 7.835494 5.231335 4.084364 9.100586 4.279882 2.774670 2.914228 1.106947 8.585982 8.694435 6.522984 8.023950 8.329819 6.916806 8.478435 6.716454 6.889506 6.972893 5.887548 6.851172 8.474573 8.033100 8.826988 8.573988 9.777958 9.805159 4.836209 7.868409 2.444989 4.018672 1.805694 0.000000 8.322224 4.579802 2.125761 7.958974 6.596098 7.711139 7.703299 7.153540 6.941259 8.029236 5.180158 6.628172 7.480292 7.067721 8.465375 5.215380 4.083852 8.547631 4.260494 2.778526 2.912191 1.106950 8.649617 8.678179 6.680804 8.179007 7.995343 6.403577 8.956442 7.290366 7.095406 6.723714 6.634741 6.137234 7.719690 8.871496 9.366569 7.930351 9.354489 9.105456 4.802352 8.745793 2.445048 3.993210 1.805490 1.810039 0.000000 0.3576053 0.2586810 0.1894464 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= 263 264 264 264 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15182 LenP2D= 48759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.23D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.620815315108 -979.717545372079 -0.096730056971 -979.986822413668 -0.269277041589 -980.000976410726 -0.014153997058 -980.018952696651 -0.017976285925 -980.020365256264 -0.001412559613 -980.020410163374 -0.000044907110 -980.020419723527 -0.000009560153 -980.019952508687 0.000467214840 -980.019953529181 -0.000001020494 -980.019953647705 -0.000000118524 -980.019954671726 -0.000001024021 -980.019954710962 -0.000000039237 -980.019954713840 -0.000000002877 -980.019954714161 -0.000000000321 -980.019954714124 0.000000000036 -980.019954714125 -0.000000000001 -980.019954714 17 9.758191174181e+02 -6.308682731422e+03 2.341364641424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78988513e-01 -5.00483245e-01 -1.26233251e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004094387 0.012085912 0.021515041 0.021116795 0.011917267 0.021186289 0.003150550 0.000335890 0.013116324 0.002304257 -0.015529653 -0.000306369 -0.005578705 0.004963768 0.007399018 -0.004880438 -0.002989681 -0.003370010 -0.010531118 0.007435165 0.001639232 0.005916586 0.002031771 0.006401182 -0.000610155 -0.001995964 0.007004082 -0.001105933 -0.002059649 -0.005520499 -0.003097966 0.001517302 -0.004358082 -0.009215755 -0.001796286 -0.006497316 -0.003880691 0.004905980 0.003157349 -0.008264451 0.003305917 0.002486692 0.000601747 -0.001903179 -0.001815112 0.000791475 -0.004365194 -0.003444758 0.001300802 -0.010618727 -0.008975871 -0.006722712 0.014211505 0.006438444 0.000083885 -0.002740392 -0.003484140 -0.013073137 0.001913408 0.004063732 0.003912184 -0.002578198 -0.003497874 0.009037783 -0.002617691 0.010117053 0.005167134 -0.005020992 -0.001786357 0.005091887 -0.000410368 0.005591291 -0.005643863 -0.000543287 -0.007883712 -0.004381216 -0.000278891 -0.005826493 -0.001364351 0.000647018 -0.002281600 0.000710244 -0.000674828 -0.000384881 -0.001929543 -0.000772582 -0.000453561 0.000746996 0.000254818 0.000408322 -0.000733040 -0.000396882 0.000583195 0.000361180 0.001681724 -0.000774665 -0.003357095 -0.006655122 -0.002046124 0.001169389 -0.002604448 -0.001560021 0.001131301 0.000317053 -0.002860967 0.002908530 0.001508857 -0.003643548 0.001030014 -0.001145975 0.003571638 0.006337934 -0.006988628 -0.002029684 -0.000931614 0.000547226 -0.003076764 0.000366958 -0.001301216 0.002122767 -0.002761638 -0.003562909 -0.003432234 0.003880931 0.009877443 -0.014514264 0.003858874 -0.003829717 -0.001243461 -0.009650162 -0.003639536 -0.004100136 0.008018714 0.002706513 -0.004870731 0.000761859 0.007577960 -0.005606177 0.003861191 -0.002722504 -0.007156236 0.021515041 0.006022299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.034973272217 -980.035056872852 -0.000083600634 -980.035054512124 0.000002360727 -980.034808178615 0.000246333509 -980.034809442983 -0.000001264368 -980.034809018524 0.000000424459 -980.034809663970 -0.000000645446 -980.034809687551 -0.000000023581 -980.034809688145 -0.000000000594 -980.034809688255 -0.000000000110 -980.034809688314 -0.000000000060 -980.034809688 11 9.751405578554e+02 -6.262992618844e+03 2.318960914323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.11908 -0.13249 -0.00355 -0.01082 0.01989 -0.00800 -0.02373 0.01762 0.00763 -0.00296 0.01527 -0.00210 -0.00293 0.00869 -0.00223 0.00386 -0.00337 -0.00196 0.03348 -0.02322 -0.02533 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85941 0.94540 0.92967 1.33470 0.98255 1.11259 0.52198 0.25807 0.37641 1.13229 0.85944 0.94517 0.90777 1.09319 1.21476 1.14977 0.29594 0.45439 0.40355 1.13227 0.85948 0.93457 0.90578 0.96946 1.23456 1.23789 0.18507 0.43497 0.44582 1.15935 0.83091 0.82597 0.74844 1.06955 1.01323 0.93951 0.20564 0.15638 0.09705 1.17435 0.81385 0.71413 0.58414 0.84858 0.86374 0.86476 -0.05061 -0.00592 -0.05169 1.17430 0.81395 0.71622 0.61614 0.88581 0.86680 0.87305 0.09047 0.01318 0.03645 1.17437 0.81395 0.72228 0.64389 0.90035 0.86632 0.81683 0.20635 0.03069 0.05266 1.17425 0.81406 0.72097 0.67082 0.94587 0.84800 0.88489 0.22312 0.09067 0.14469 1.17429 0.81405 0.72216 0.66470 0.91795 0.86974 0.87250 0.19557 0.08633 0.16463 1.17427 0.81417 0.71858 0.66036 0.91869 0.86402 0.88360 0.19099 0.09629 0.16281 1.17433 0.81367 0.74084 0.48846 0.88839 0.85682 0.85069 -0.09137 0.10521 0.01965 1.17423 0.81409 0.71732 0.68465 0.86340 0.91607 0.90354 0.10771 0.23406 0.21065 1.17446 0.81404 0.74006 0.55528 0.90861 0.73018 0.89575 0.16178 -0.01923 0.12059 1.17432 0.81416 0.72823 0.64599 0.86575 0.90455 0.86066 0.16010 0.13991 0.13275 1.17430 0.81416 0.72349 0.63431 0.88677 0.87295 0.90029 0.14237 0.16415 0.14594 1.17437 0.81382 0.74858 0.43683 0.90373 0.84550 0.83701 -0.07034 -0.03664 0.00682 1.17436 0.81374 0.75922 0.41734 0.95108 0.81030 0.79346 0.07800 0.12582 0.11755 1.17428 0.81431 0.73475 0.68876 0.90381 0.83169 0.94326 0.18991 0.12698 0.23406 1.17432 0.81402 0.74281 0.57785 0.90629 0.86592 0.85870 0.05563 0.21093 0.22597 1.17435 0.81388 0.76278 0.33622 0.76389 0.90792 0.88771 -0.03602 0.08516 0.10820 1.17430 0.81406 0.74284 0.54920 0.93323 0.85689 0.85307 0.10908 0.17841 0.16723 1.17436 0.81431 0.74886 0.68387 0.78384 0.90097 0.94667 0.11820 0.16093 0.18793 0.51474 0.26235 0.51872 0.26399 0.50916 0.21155 0.51196 0.28490 0.51343 0.27254 0.51214 0.26592 0.51428 0.29726 0.51584 0.25352 0.51206 0.25176 0.51282 0.25911 0.51817 0.27123 0.51275 0.28047 0.51619 0.27745 0.51453 0.30109 0.51110 0.28106 0.51058 0.30530 0.51349 0.26688 0.51306 0.26207 0.51697 0.24793 0.49178 0.18325 0.51520 0.24531 0.46821 0.14700 0.51290 0.24463 0.51156 0.26317 0.51149 0.26319 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.453158 -0.456260 -0.339865 -0.046042 0.244682 -0.086370 -0.227700 -0.517330 -0.481918 -0.483759 0.153290 -0.625738 -0.081518 -0.426437 -0.458727 0.340328 -0.040863 -0.641798 -0.432437 0.195914 -0.378303 -0.519925 0.222904 0.217298 0.279292 0.203133 0.214033 0.221948 0.188458 0.230641 0.236178 0.228072 0.210602 0.206782 0.206358 0.184374 0.207848 0.184116 0.219634 0.224865 0.235099 0.324966 0.239485 0.384793 0.242473 0.225267 0.225316 0.00000 1.01166682e+00 -1.17165927e+00 -1.10359133e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5714 -2.9781 -2.8050 4.8321 -111.4496 -132.7573 -130.1574 -4.9378 0.5534 -6.7551 13.3385 -7.9692 -5.3693 -4.9378 0.5534 -6.7551 155.9172 -57.0854 14.3739 13.0601 -50.6705 -3.8686 4.9479 -16.2478 -44.1433 3.7103 -3648.9248 -2928.5581 -1118.9382 -58.4731 41.4777 117.4489 -202.2376 -3.3119 -7.2770 -1123.0381 -873.6800 -651.4644 24.2061 -37.5980 39.9439 0 -980.0348097 7.408E-9 4.049E-5 9.9168534,-5.9249058,-3.9919476,-3.6711457,0.4114546,-5.0222386 C01 [X(C18H25N1O3)] 1.0116668 -1.1716593 -1.1035913 @ -0.000028695 0.000026648 -0.000078003 0.000115750 -0.000005261 -0.000003572 0.000078178 -0.000003416 -0.000034954 0.000043966 -0.000137297 0.000072921 0.000079503 -0.000077073 -0.000022362 -0.000077032 0.000013170 -0.000057333 0.000013071 0.000118421 -0.000087591 -0.000016041 0.000075842 0.000014591 -0.000015933 0.000024548 -0.000050169 -0.000028119 -0.000041678 0.000006418 -0.000011080 0.000027609 0.000106220 -0.000016729 0.000021349 -0.000020938 -0.000009879 -0.000013166 0.000000839 -0.000003124 0.000045799 0.000019148 0.000007355 0.000006733 -0.000016239 0.000040116 -0.000002395 0.000003379 -0.000012917 0.000003996 -0.000019841 0.000006677 0.000071783 0.000028944 -0.000066879 0.000026000 -0.000009166 -0.000082209 -0.000034997 0.000059260 0.000146950 -0.000028819 -0.000035006 0.000045475 0.000023983 0.000004680 0.000000983 -0.000010712 -0.000008495 -0.000000635 -0.000000800 0.000008457 -0.000003213 0.000009532 -0.000010840 -0.000002438 -0.000013093 -0.000015556 -0.000002347 0.000008923 0.000002981 0.000008331 0.000016035 0.000007610 0.000011058 -0.000011014 -0.000013145 0.000004163 -0.000032684 -0.000018990 0.000047371 -0.000039425 0.000010046 -0.000007763 -0.000006218 0.000038924 -0.000015844 0.000000860 -0.000013100 -0.000002849 -0.000010883 0.000005658 0.000004690 0.000009100 0.000028000 -0.000003015 -0.000016158 -0.000016200 -0.000003993 -0.000014486 -0.000011912 -0.000003895 -0.000024035 0.000015056 -0.000007154 -0.000023214 0.000011849 -0.000004171 -0.000014464 0.000015333 -0.000003409 -0.000008635 0.000029613 0.000011197 -0.000014781 0.000001905 -0.000009610 0.000005459 0.000046521 -0.000163960 0.000026781 -0.000009413 -0.000008033 0.000041432 -0.000013215 0.000009169 0.000017926 0.000002239 -0.000063038 -0.000037226 0.000025446 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292218 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31772.inp" -scrdir="/scratch/" chk=000292218-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 000292218 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000632 0.000122 0.085816 0.025242 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.996454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.8564002450 270 628 270 82 82 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 47 47 47 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231490 0.000000 6.247436 2.600508 0.000000 6.532587 5.472193 6.920449 0.000000 3.829859 2.985851 4.957091 2.941726 0.000000 4.290025 4.478358 6.209570 2.472859 1.563620 0.000000 5.795780 5.241084 6.562160 1.490955 2.533858 1.542280 0.000000 2.407086 2.882115 5.226196 4.334017 1.559865 2.514248 3.886023 0.000000 4.942796 3.445275 5.484728 2.494908 1.564124 2.517799 2.941685 2.543439 0.000000 3.850744 4.976603 6.470667 3.867473 2.585620 1.547918 2.578063 2.953420 3.920464 0.000000 4.519548 2.466849 3.700477 3.509530 1.547720 2.550115 2.949514 2.620735 2.518504 3.151067 0.000000 6.220379 5.047657 5.750212 2.582107 3.032078 2.522990 1.556502 4.437759 3.686452 3.021783 2.590057 0.000000 1.479407 3.585229 5.516237 5.258901 2.577260 2.960906 4.408980 1.533346 3.927883 2.534109 3.200732 4.745583 0.000000 6.310962 4.484938 6.005848 1.483895 2.576511 2.950855 2.507672 3.926630 1.540208 4.439634 3.023776 3.169714 5.135483 0.000000 2.496491 4.899441 6.655945 5.020138 3.035345 2.552727 3.941301 2.535289 4.403845 1.546887 3.795352 4.446086 1.542055 5.335061 0.000000 5.638696 3.738420 4.223621 3.359355 2.591649 2.880899 2.596265 3.874618 3.400051 3.323801 1.433775 1.528251 4.213692 3.269209 4.400781 0.000000 4.674538 1.405689 2.363858 4.761077 2.598884 3.876184 4.356448 3.106711 3.301320 4.324527 1.419061 3.855469 3.635266 3.967361 4.635189 2.429905 0.000000 7.981011 6.684948 7.823030 1.471624 4.357105 3.813829 2.487834 5.794590 3.818791 5.044286 4.663174 3.153765 6.673134 2.459449 6.334922 4.166532 5.855942 0.000000 6.592107 4.197756 3.759212 4.561483 3.893341 4.277436 3.882507 5.035479 4.614535 4.514603 2.473978 2.515656 5.236235 4.371613 5.524172 1.414138 2.795762 5.100838 0.000000 5.803817 2.408211 1.417491 5.678110 3.912422 5.008171 5.227593 4.489033 4.558455 5.297341 2.481958 4.340240 4.796003 4.926178 5.718998 2.814902 1.423764 6.554619 2.410220 0.000000 6.680388 3.709063 2.517200 5.619255 4.439044 5.188819 5.058858 5.309607 5.121042 5.390961 2.891769 3.838500 5.499622 5.120119 6.113542 2.470984 2.460930 6.253895 1.411688 1.403217 0.000000 7.557077 4.059622 1.461440 8.042079 6.305255 7.459166 7.659345 6.650096 6.823313 7.636506 4.936283 6.649301 6.832496 7.172258 7.898125 5.161931 3.713160 8.793809 4.337720 2.462365 2.930547 0.000000 4.380049 5.087794 7.078200 2.627219 2.158285 1.109662 2.147238 2.711083 2.646311 2.168383 3.480497 3.471159 3.298212 3.176863 2.773030 3.939513 4.717691 3.963256 5.348989 5.952515 6.233288 8.388561 0.000000 6.354322 6.290890 7.581932 2.087405 3.496305 2.172490 1.109433 4.679431 3.913132 2.798005 3.982507 2.170107 5.013279 3.414903 4.220682 3.494884 5.399144 2.639085 4.670217 6.223259 5.940168 8.636988 2.473181 0.000000 2.602337 2.153196 4.676128 5.005001 2.209796 3.492797 4.724799 1.098951 2.829833 3.971262 2.878276 5.116540 2.161582 4.295894 3.483330 4.284733 2.851589 6.432593 5.266395 4.207306 5.261567 6.129127 3.720157 5.616550 0.000000 2.618249 3.812598 6.265405 4.401289 2.172074 2.726041 4.132620 1.109125 2.693790 3.293662 3.542475 5.010623 2.146722 4.097454 2.748702 4.705333 4.136824 5.865710 5.964759 5.543365 6.339358 7.704967 2.450071 4.785886 1.785589 0.000000 4.911178 4.204469 6.453095 2.803043 2.180134 2.754186 3.359373 2.684351 1.107606 4.148402 3.474864 4.431058 4.094986 2.170624 4.441458 4.362360 4.265287 4.120064 5.647365 5.587992 6.193314 7.831479 2.412482 4.130941 3.064280 2.360360 0.000000 5.126788 2.862668 4.939793 3.445719 2.198780 3.490376 3.936677 2.822126 1.106162 4.760210 2.749145 4.426813 4.279262 2.180206 5.067788 3.808899 3.035117 4.630848 4.810539 4.246047 5.023521 6.288028 3.677393 4.959820 2.662220 3.092502 1.788975 0.000000 4.669325 6.073452 7.495690 4.130698 3.539188 2.185189 2.801126 3.953177 4.697623 1.108354 4.129610 3.363945 3.497531 5.005781 2.188634 4.052150 5.369303 5.112285 5.191369 6.273034 6.211392 8.606610 2.508995 2.563242 5.010467 4.102586 4.804211 5.639010 0.000000 4.200502 4.778769 5.854454 4.236672 2.868324 2.193781 2.844108 3.379372 4.309218 1.107195 2.846348 2.670328 2.814647 4.712987 2.174109 2.752522 3.914344 5.299452 3.720632 4.646518 4.579626 6.896958 3.094159 3.167442 4.234261 3.998957 4.776968 5.026001 1.779583 0.000000 6.334043 5.679607 6.232715 3.466909 3.695637 2.920675 2.177526 4.899935 4.603989 2.850625 3.252455 1.109430 4.869636 4.224102 4.325050 2.163929 4.458666 3.947154 2.861126 4.829551 4.197035 7.043632 3.866913 2.345709 5.662522 5.483374 5.264385 5.375977 2.962855 2.301329 0.000000 7.288921 5.724989 6.165933 2.726588 3.903685 3.473509 2.193388 5.394616 4.230824 4.094978 3.365788 1.107935 5.819547 3.329437 5.541984 2.161542 4.490127 2.763467 2.706479 4.771998 4.065446 6.921850 4.302336 2.618489 5.999876 5.933914 5.002609 4.903979 4.320061 3.748185 1.764379 0.000000 2.126928 3.207964 4.708539 5.569511 2.843532 3.374161 4.615750 2.175695 4.299203 2.811942 2.881551 4.576802 1.112988 5.381653 2.179005 3.797413 3.076061 6.911381 4.582683 4.018144 4.692423 5.935767 3.994788 5.288759 2.509715 3.075349 4.715468 4.534332 3.826675 2.637042 4.629973 5.629201 0.000000 6.715497 4.239375 5.311831 2.168420 2.933429 3.500995 2.896896 4.361135 2.189894 4.828041 2.776455 2.977607 5.477509 1.118776 5.797619 2.791780 3.528135 2.778706 3.619304 4.223910 4.289663 6.352756 3.998468 3.872646 4.588628 4.769567 3.092083 2.458137 5.462260 4.848068 4.085670 2.943037 5.500517 0.000000 7.086177 5.197001 6.753648 2.103848 3.523187 3.893096 3.429843 4.699585 2.173971 5.424703 4.059470 4.185256 6.023805 1.107724 6.246895 4.336193 4.854316 2.643827 5.347906 5.787219 6.026014 7.898091 3.887362 4.181007 4.970498 4.696564 2.438826 2.556414 5.926865 5.781504 5.237817 4.186427 6.352172 1.785293 0.000000 2.799980 5.589945 7.092593 5.970152 4.038603 3.516807 4.762223 3.501791 5.472141 2.193356 4.558235 5.069576 2.193365 6.355342 1.110067 5.020396 5.286796 7.212773 5.979139 6.208349 6.523977 8.233782 3.795845 4.918068 4.330994 3.770460 5.549938 6.100409 2.537740 2.489143 4.729842 6.163681 2.504323 6.743308 7.302343 0.000000 2.674479 5.513802 7.512789 5.149541 3.442714 2.836431 4.257262 2.796237 4.545312 2.193401 4.523247 5.079246 2.160842 5.523562 1.108508 5.195625 5.406377 6.471540 6.423353 6.602156 7.056408 8.816644 2.600485 4.413945 3.771054 2.547958 4.307188 5.265066 2.517264 3.096474 5.034149 6.130278 3.081362 6.168063 6.305148 1.788076 0.000000 8.444935 6.690697 7.460315 2.187003 4.710008 4.340942 2.918703 6.238867 4.255537 5.468397 4.646727 3.005873 7.072678 2.803421 6.830723 3.910001 5.723653 1.119973 4.568466 6.191381 5.713803 8.285082 4.722512 3.190717 6.788426 6.483621 4.786614 4.915891 5.605542 5.502739 3.821391 2.273150 7.142003 2.658265 3.066480 7.652846 7.123408 0.000000 8.316455 7.472791 8.611952 2.117716 4.925141 4.047303 2.668010 6.297256 4.607259 5.063723 5.298783 3.402260 7.002006 3.411972 6.422059 4.685032 6.591008 1.105639 5.622013 7.285202 6.888031 9.567006 4.118952 2.339152 7.060838 6.306621 4.790438 5.525340 4.889942 5.364320 3.924545 3.033570 7.277752 3.793238 3.647763 7.211991 6.504912 1.798974 0.000000 8.563902 7.160305 8.406634 2.114476 4.952551 4.562581 3.422669 6.307252 4.091614 5.910260 5.384863 4.195791 7.343400 2.701894 7.087409 5.058542 6.479641 1.106005 5.979710 7.224590 7.028924 9.398326 4.522774 3.587268 6.864153 6.254876 4.231504 4.795592 6.001097 6.257806 5.037226 3.798027 7.662908 3.129042 2.407644 8.028863 7.111174 1.792354 1.789057 0.000000 7.501813 5.293353 4.670999 4.911960 4.758318 4.874480 4.204418 5.978831 5.428494 5.030545 3.458571 2.677435 6.107725 4.947684 6.194130 2.167559 3.891941 5.173862 1.096490 3.405306 2.169155 5.016372 5.936844 4.801965 6.297712 6.856536 6.429121 5.718712 5.520062 4.191571 2.799164 2.537765 5.466621 4.174009 5.878456 6.571120 7.088733 4.496414 5.564482 6.102867 0.000000 0.991486 4.949224 6.705340 7.211645 4.574962 4.847612 6.325901 3.277164 5.808493 4.105899 5.129338 6.655741 2.024440 7.107865 2.649439 6.113903 5.282233 8.628658 6.981917 6.278656 7.068018 7.922369 4.986928 6.787199 3.528531 3.515153 5.805340 6.042323 4.806628 4.360034 6.612423 7.750296 2.408555 7.478316 7.935390 2.536712 2.900042 9.071299 8.881453 9.279995 7.831005 0.000000 7.623085 4.591778 2.824476 6.573533 5.532927 6.241800 6.023991 6.373621 6.176654 6.369064 3.985639 4.697646 6.490835 6.088769 7.094776 3.459468 3.460720 7.072877 2.182160 2.185046 1.093985 2.654582 7.299704 6.848857 6.278620 7.416903 7.259873 6.030199 7.138370 5.486350 4.953265 4.774817 5.614474 5.181905 6.945772 7.418964 8.072364 6.417038 7.686350 7.842232 2.503464 7.949938 0.000000 4.855599 0.996567 1.990763 6.361928 3.965702 5.435455 6.136438 3.817390 4.372555 5.848145 3.264799 5.792530 4.361894 5.319553 5.728028 4.379175 1.951528 7.505430 4.557716 2.365526 3.766664 3.379785 6.077996 7.192280 3.006375 4.739253 5.144059 3.684727 6.947645 5.544964 6.391258 6.402685 3.845488 4.945917 5.982707 6.319687 6.388758 7.416198 8.323534 7.969561 5.631818 5.491948 4.468263 0.000000 7.908486 4.440968 2.051596 8.892206 7.002427 8.254038 8.563143 7.170403 7.459977 8.437058 5.742812 7.641256 7.362119 7.927555 8.549059 6.131676 4.414445 9.696912 5.399300 3.344644 4.002293 1.099956 9.126973 9.567620 6.515060 8.194183 8.414143 6.811870 9.446522 7.748770 8.058522 7.948325 6.490771 7.150462 8.591496 8.873349 9.430520 9.226510 10.507752 10.245428 6.110588 8.270585 3.749312 3.588072 0.000000 7.630694 4.604466 2.125368 8.359034 6.597609 7.596094 7.793906 6.930471 7.319739 7.564860 5.171892 6.666665 6.883221 7.654173 7.835494 5.231335 4.084364 9.100586 4.279882 2.774670 2.914228 1.106948 8.585982 8.694434 6.522984 8.023950 8.329818 6.916806 8.478435 6.716454 6.889506 6.972893 5.887548 6.851172 8.474573 8.033100 8.826988 8.573988 9.777958 9.805159 4.836210 7.868409 2.444989 4.018671 1.805694 0.000000 8.322224 4.579802 2.125762 7.958974 6.596098 7.711140 7.703300 7.153540 6.941260 8.029236 5.180158 6.628172 7.480293 7.067721 8.465375 5.215380 4.083852 8.547631 4.260494 2.778527 2.912191 1.106950 8.649617 8.678179 6.680804 8.179007 7.995343 6.403577 8.956442 7.290366 7.095406 6.723714 6.634741 6.137234 7.719690 8.871496 9.366569 7.930352 9.354490 9.105456 4.802352 8.745793 2.445048 3.993210 1.805489 1.810039 0.000000 C18H25NO3 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,10,21,9,14,12,8,16,13,6,7,20,11,17,5,4,1,2,3/CRV:3.3,6.3,11.3,15.3,16.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s6;s5;s7;s1s8;s4s9;s10s13;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s1;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576053 0.2586810 0.1894464 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= 16653 NPrTT= 83973 LenC2= 15182 LenP2D= 48759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.23D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.650046999226 -979.736072287572 -0.086025288346 -979.995002677400 -0.258930389828 -980.007654534593 -0.012651857193 -980.032595950534 -0.024941415941 -980.034399947618 -0.001803997084 -980.034480795796 -0.000080848178 -980.034496501315 -0.000015705519 -980.035005808354 -0.000509307039 -980.035005202931 0.000000605423 -980.035006870215 -0.000001667284 -980.035007308461 -0.000000438245 -980.035007358281 -0.000000049820 -980.035007359840 -0.000000001559 -980.035007360061 -0.000000000221 -980.035007360101 -0.000000000040 -980.035007360095 0.000000000006 -980.035007360 17 9.751394910587e+02 -6.262991640360e+03 2.318960741697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214205. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.30D+02 8.56D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.23D+01 1.43D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.01D-01 3.34D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.47D-05 5.87D-04. 75 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.34D-09 8.98D-06. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.36D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.41D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.563 2.651 199.812 3.388 15.151 173.053 395.632 4.808 332.239 15.191 69.008 328.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6322.800S 2018-04-10T07:29:33.000+02:00 -18.80476 -18.77852 -18.73860 -13.97441 -9.96102 -9.95935 -9.95685 -9.92828 -9.91643 -9.90590 -9.90588 -9.90579 -9.90425 -9.90340 -9.90233 -9.89429 -9.88927 -9.88612 -9.88426 -9.88209 -9.87804 -9.86458 -0.98388 -0.95089 -0.90444 -0.83169 -0.77875 -0.74899 -0.70751 -0.70043 -0.67765 -0.66598 -0.64770 -0.64269 -0.61699 -0.59004 -0.56228 -0.55324 -0.54181 -0.53071 -0.51778 -0.49127 -0.47967 -0.47571 -0.44537 -0.44142 -0.43061 -0.42191 -0.41925 -0.41389 -0.40140 -0.39524 -0.38868 -0.38521 -0.37454 -0.36995 -0.36574 -0.36099 -0.34949 -0.34227 -0.34178 -0.33619 -0.33038 -0.32562 -0.31497 -0.31181 -0.30187 -0.30037 -0.29545 -0.29392 -0.28720 -0.27886 -0.27656 -0.26658 -0.26188 -0.25731 -0.24621 -0.23419 -0.20235 -0.19665 -0.17657 -0.14754 -0.02656 -0.01960 0.01967 0.05527 0.07929 0.08294 0.08698 0.09223 0.09867 0.10107 0.10811 0.11399 0.11607 0.12324 0.12844 0.13826 0.13891 0.14072 0.14238 0.14695 0.15477 0.15639 0.16023 0.16139 0.16476 0.16831 0.17191 0.17900 0.18190 0.18650 0.18841 0.19718 0.20254 0.20510 0.20860 0.20998 0.21630 0.21660 0.22142 0.22266 0.23027 0.23158 0.24665 0.24814 0.25489 0.26489 0.26588 0.27242 0.27495 0.28207 0.28795 0.29332 0.30195 0.30837 0.31986 0.32455 0.32807 0.33336 0.33968 0.34090 0.34864 0.35145 0.36231 0.36902 0.37606 0.37993 0.38431 0.38891 0.39494 0.40275 0.40558 0.41085 0.42043 0.42159 0.42879 0.43951 0.44790 0.45498 0.46301 0.46691 0.47786 0.49153 0.49776 0.51179 0.52110 0.52766 0.52966 0.54425 0.55012 0.56635 0.57336 0.57661 0.58128 0.59082 0.61215 0.62391 0.63793 0.64307 0.65293 0.66823 0.67828 0.68338 0.71343 0.72791 0.75623 0.77838 0.78178 0.78831 0.79906 0.81925 0.82521 0.83714 0.84598 0.86244 0.87488 0.88768 0.89239 0.91268 0.93762 0.94340 0.95226 0.96876 0.97722 0.98853 0.99506 1.00100 1.01563 1.03355 1.03882 1.04968 1.05523 1.05877 1.06858 1.08286 1.09349 1.10874 1.11453 1.11855 1.12496 1.13491 1.15494 1.16573 1.17934 1.18319 1.19092 1.20359 1.22106 1.23352 1.25370 1.25793 1.26401 1.29759 1.30184 1.30648 1.33234 1.33708 1.43137 1.43825 1.46052 1.49718 1.53587 1.61774 1.64464 1.76364 1.79152 1.82425 22.33876 22.50219 22.50609 22.57130 22.59395 22.60608 22.60785 22.63580 22.65541 22.66597 22.69430 22.70485 22.71817 22.72381 22.74661 22.75950 22.77631 22.82560 31.57827 41.53807 41.55838 41.56598 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.453161 -0.456291 -0.339864 -0.045926 0.243654 -0.085822 -0.228346 -0.517445 -0.481990 -0.483936 0.153805 -0.625672 -0.081540 -0.426312 -0.458458 0.340647 -0.040951 -0.641872 -0.432426 0.195885 -0.378305 -0.519892 0.222748 0.217375 0.279298 0.203281 0.214088 0.221968 0.188503 0.230729 0.236177 0.228112 0.210611 0.206796 0.206340 0.184336 0.207807 0.184143 0.219651 0.224878 0.235092 0.324968 0.239483 0.384782 0.242457 0.225274 0.225322 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 O O O N C C C C C C C C C C C C C C C C C C -0.128193 -0.071509 -0.339864 -0.045926 0.243654 0.136926 -0.010971 -0.034866 -0.045934 -0.064704 0.153805 -0.161383 0.129071 -0.013177 -0.066315 0.340647 -0.040951 -0.013200 -0.197334 0.195885 -0.138822 0.173161 0.00000 1.12912392e+00 -1.05602063e+00 -1.10598538e+00 2.37563030e+02 2.65121026e+00 1.99812110e+02 3.38839029e+00 1.51511292e+01 1.73053279e+02 -10.1068 -0.0003 -0.0001 0.0004 2.0807 16.3369 39.9275 55.6047 75.2307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6579 55.5691 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