Gaussian 09 GINC-KIMIK2034 CBGUSER 000185973 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:19,16,14,12,13,22,20,7,9,18,10,5,8,21,17,11,6,15,4,3,2,1/E:(4,5)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,18.3,22.1/rA:47O1ONCCCCCCCC3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;;s3s7;s3s8;s4;s8;s8s12;s4;s1s6;s5;s11s15;s11;s14;s17;s2s18;s20s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s19;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-888.inp" -scrdir="/scratch/" chk=000185973.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 000185973 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 19 20 20 21 22 15 21 47 6 9 10 5 7 11 14 6 16 23 15 24 9 25 26 10 12 13 27 28 29 30 31 17 18 13 32 33 34 35 19 36 37 17 38 39 40 20 21 41 42 43 44 22 45 22 46 1.2153 1.3701 0.9903 1.4904 1.5022 1.505 1.558 1.5503 1.5311 1.5492 1.5493 1.5283 1.12 1.5407 1.1248 1.5353 1.1088 1.1058 1.5177 1.5208 1.5223 1.1023 1.1128 1.1133 1.1143 1.1148 1.4158 1.3973 1.5147 1.0864 1.0886 1.0866 1.0874 1.5254 1.1091 1.1095 1.481 1.096 1.0999 1.0947 1.4063 1.403 1.0897 1.0975 1.0964 1.0962 1.3916 1.0966 1.4042 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 9 5 5 5 7 7 11 4 4 4 6 6 16 3 3 3 5 5 15 4 4 4 9 9 25 10 10 10 12 13 3 3 3 7 7 28 3 3 3 8 8 30 4 4 17 8 8 13 13 32 8 8 12 12 34 4 4 4 19 19 36 1 1 6 5 5 5 38 38 39 11 11 15 11 11 21 14 14 14 42 42 43 17 17 22 2 2 18 20 20 21 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 47 9 10 10 7 11 14 11 14 14 6 16 23 16 23 23 5 15 24 15 24 24 9 25 26 25 26 26 12 13 27 27 27 7 28 29 28 29 29 8 30 31 30 31 31 17 18 18 32 33 32 33 33 34 35 34 35 35 19 36 37 36 37 37 6 17 17 38 39 40 39 40 40 15 20 20 21 41 41 42 43 44 43 44 44 22 45 45 18 22 22 21 46 46 112.3991 112.7281 113.2617 109.1302 108.7053 109.4104 110.7475 107.533 109.0169 111.3358 108.3972 114.0422 107.9934 110.3633 107.8425 108.0064 111.3225 113.2789 106.8702 108.2826 108.6211 108.3322 112.3559 108.9258 110.3777 109.2989 109.3108 106.3884 120.3597 119.2542 112.2761 118.1156 117.8376 111.3831 112.7593 106.9504 109.7871 108.9955 106.7588 112.6163 112.7295 105.7978 108.4284 110.219 106.8722 120.7905 120.3343 118.8446 119.4836 118.9472 119.7442 119.5637 110.7702 120.0731 119.0641 119.5054 119.6368 110.4851 113.9267 109.4724 108.9373 109.4543 109.3542 105.3408 120.5697 122.6023 116.8208 110.9883 111.2314 112.0335 106.5806 107.6757 108.095 121.734 120.4957 117.7617 119.3069 121.7102 118.9812 111.8776 111.9138 110.9759 107.2874 107.2357 107.293 121.1742 118.6107 120.2143 115.061 122.2576 122.6814 117.4585 120.9818 121.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 7 7 14 14 5 5 5 7 7 7 11 11 11 4 4 4 16 16 16 23 23 23 4 4 4 6 6 6 23 23 23 3 3 5 5 24 24 4 4 4 25 25 25 26 26 26 12 12 12 13 13 13 27 27 27 10 10 27 27 10 10 27 27 4 4 18 18 4 4 17 17 32 32 33 33 4 4 4 36 36 36 37 37 37 1 1 6 6 11 11 15 15 11 11 41 41 17 17 45 45 2 2 18 18 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 18 22 5 15 24 5 15 24 7 28 29 7 28 29 8 30 31 8 30 31 6 16 23 6 16 23 6 16 23 9 25 26 9 25 26 9 25 26 17 18 17 18 17 18 19 36 37 19 36 37 19 36 37 3 15 24 3 15 24 3 15 24 38 39 40 38 39 40 38 39 40 1 17 1 17 1 17 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 32 33 32 33 34 35 34 35 15 20 15 20 21 41 21 41 34 35 34 35 42 43 44 42 43 44 42 43 44 11 20 11 20 22 45 22 45 2 22 2 22 21 46 21 46 20 46 20 46 -179.7699 0.202 -57.6661 64.6463 -176.1269 177.8055 -59.8821 59.3447 53.1002 -70.8531 172.0977 179.8634 55.9101 -61.1391 -47.1855 75.8942 -167.6473 -173.6438 -50.5642 65.8944 -58.4569 64.9052 -175.0426 58.7061 -177.9317 -57.8796 -178.2016 -54.8395 65.2127 56.2304 -65.021 178.5206 -62.1242 176.6243 60.1659 177.047 55.7956 -60.6628 -25.6719 156.3665 92.2271 -85.7345 -148.4146 33.6238 -60.9797 176.1083 61.4012 179.4627 56.5506 -58.1565 60.9916 -61.9205 -176.6276 60.0681 -65.0849 177.4721 -65.4828 169.3642 51.9212 176.7511 51.5981 -65.8449 174.5329 -66.9813 54.1295 -63.1771 55.3086 176.4194 54.4881 172.9738 -65.9154 93.0656 -85.9816 -142.9459 38.007 -25.3177 155.6352 -52.9029 72.7164 -170.6725 68.1345 -166.2461 -49.6351 -175.7954 -50.176 66.435 -65.6687 168.8805 52.2179 -135.6692 98.88 -17.7826 80.4446 -45.0062 -161.6689 142.2686 1.1669 -1.9306 -143.0323 1.2259 -140.4469 143.1445 1.4717 -1.4706 179.6175 176.521 -2.391 179.7187 -0.7539 1.7177 -178.7549 -141.1738 0.5092 1.3583 143.0413 -56.5992 63.8449 -176.3287 66.3227 -173.2331 -53.4067 -178.7508 -58.3066 61.5198 175.969 -5.0905 -5.0049 173.9357 1.4911 -178.8278 -177.4632 2.2179 179.8194 -0.1524 0.279 -179.6928 0.0896 179.9688 -179.5864 0.2928 179.2629 -0.6155 -0.7673 179.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15096 LenP2D= 48445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.58D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00424 0.00452 0.00496 0.00533 0.00658 0.00765 0.01046 0.01170 0.01269 0.01309 0.01659 0.01765 0.01797 0.02046 0.02059 0.02084 0.02088 0.02099 0.02103 0.02134 0.02173 0.02695 0.02929 0.02945 0.03350 0.03383 0.03457 0.03764 0.03980 0.04038 0.04209 0.04280 0.04672 0.04770 0.04854 0.05072 0.05330 0.05382 0.05453 0.05595 0.05615 0.05690 0.05716 0.05902 0.06487 0.07251 0.08302 0.08428 0.08829 0.08921 0.09102 0.09304 0.09505 0.09951 0.10431 0.11173 0.12712 0.12945 0.13392 0.14271 0.15336 0.15570 0.15770 0.15975 0.15999 0.16000 0.16000 0.16001 0.16008 0.16030 0.16053 0.16102 0.16386 0.16837 0.17388 0.19295 0.22320 0.22458 0.23119 0.23525 0.23761 0.24658 0.24873 0.25017 0.25177 0.25336 0.25785 0.26554 0.27251 0.27679 0.27845 0.28445 0.29286 0.29694 0.29791 0.30214 0.30282 0.31051 0.31207 0.31380 0.31706 0.32146 0.32216 0.32282 0.32349 0.32682 0.32757 0.32815 0.33060 0.33171 0.33571 0.33723 0.34055 0.34058 0.34120 0.34128 0.34212 0.34372 0.34825 0.35004 0.35152 0.35198 0.35308 0.35543 0.36002 0.38707 0.41651 0.43817 0.45171 0.45439 0.47772 0.49505 0.50704 0.81697 RFO step: Lambda=-5.34950295D-08. 1 2 0.00082038 0.00000036 0.00000034 0.00000027 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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-0.00013 0.00078 0.00083 0.00092 0.00083 0.00088 0.00097 0.00085 0.00090 0.00099 -0.00031 -0.00007 -0.00035 -0.00011 -0.00023 0.00001 0.00016 0.00010 0.00013 0.00007 0.00001 0.00004 0.00010 0.00004 0.00007 0.00010 0.00026 0.00025 0.00012 0.00028 0.00027 -0.00020 -0.00005 -0.00006 -0.00017 -0.00003 0.00012 0.00026 0.00007 -0.00009 0.00033 0.00018 0.00007 0.00012 0.00003 0.00009 -0.00009 -0.00016 -0.00005 -0.00012 0.00011 -0.00008 0.00019 0.00000 -0.00027 -0.00030 -0.00030 -0.00034 -0.00036 -0.00036 -0.00027 -0.00029 -0.00029 0.00033 0.00028 0.00010 0.00004 -0.00005 0.00000 0.00000 0.00006 0.00002 -0.00001 0.00009 0.00005 -0.00001 -0.00004 -0.00007 -0.00010 0.00001 0.00003 0.00005 0.00007 2.40802 2.64991 1.87019 2.83146 2.81132 2.81732 2.96949 2.96256 2.92310 2.94642 2.92318 2.91797 2.09738 2.90065 2.08483 2.90925 2.09086 2.09251 2.87524 2.90120 2.90459 2.06970 2.11126 2.09263 2.11145 2.09577 2.71242 2.66848 2.90530 2.06759 2.06786 2.06946 2.06692 2.91742 2.09388 2.09167 2.81166 2.09030 2.08433 2.08649 2.68450 2.66821 2.06493 2.08732 2.08822 2.08901 2.64856 2.06947 2.68107 2.07393 1.93958 1.99804 2.01199 1.95192 1.88600 1.89869 1.94661 1.88432 1.88496 1.96078 1.89347 2.01397 1.87945 1.92872 1.85945 1.88209 1.93747 1.92007 1.86864 1.93688 1.91607 1.88267 1.97674 1.88810 1.91055 1.90720 1.90511 1.87332 2.09441 2.07939 1.99449 2.04202 2.02244 1.94093 1.96192 1.87403 1.91886 1.90748 1.85758 1.99202 1.94639 1.85175 1.89092 1.91158 1.86688 2.11092 2.11305 2.05832 2.06871 2.04485 2.06326 2.05930 1.99661 2.05935 2.06149 2.05700 2.06588 1.99278 2.02073 1.90460 1.88037 1.91145 1.90563 1.83142 2.10809 2.13421 2.03814 1.90954 1.94562 1.96003 1.86955 1.87315 1.90236 2.11990 2.09822 2.06494 2.11358 2.12249 2.04709 1.94878 1.94803 1.92870 1.88074 1.88020 1.87423 2.11845 2.04894 2.11577 2.03097 2.13948 2.11272 2.06499 2.11009 2.10809 -3.13707 0.00120 -0.99763 1.15309 -3.08873 2.98462 -1.14786 0.89351 0.89684 -1.26322 2.98283 -3.05696 1.06617 -0.97097 -0.88302 1.26696 -2.98957 3.07766 -1.05555 0.97111 -1.02115 1.15325 -3.02720 1.02042 -3.08837 -0.98563 -3.09041 -0.91602 1.18672 0.96698 -1.14988 3.09722 -1.08387 3.08246 1.04638 3.07513 0.95827 -1.07780 -0.50014 2.68798 1.54251 -1.55256 -2.66410 0.52402 -1.03253 3.08524 1.10589 -3.10242 1.01535 -0.96399 1.10456 -1.06086 -3.04020 1.04672 -1.09430 3.10931 -1.17737 2.96480 0.88522 3.06579 0.92478 -1.15480 3.07647 -1.14214 0.99846 -1.05079 1.01379 -3.12880 0.97517 3.03975 -1.10284 1.51674 -1.54711 -2.61538 0.60395 -0.51586 2.70348 -0.89127 1.29310 -2.95721 1.21481 -2.88401 -0.85114 -3.02455 -0.84018 1.19269 -1.18232 2.92111 0.89057 -2.40828 1.69514 -0.33540 1.37746 -0.80230 -2.83284 2.50695 -0.00345 -0.03757 -2.54797 0.03788 -2.47684 2.52540 0.01067 0.01483 -3.10977 3.11132 -0.01328 3.10680 -0.04364 0.01036 -3.14007 -2.50743 0.01067 0.01786 2.53596 -1.01013 1.09622 -3.10256 1.15172 -3.02511 -0.94071 -3.13513 -1.02878 1.05563 -3.12161 0.00331 -0.05902 3.06590 0.00624 3.14036 -3.11889 0.01523 3.13806 -0.00026 0.00495 -3.13338 0.00402 3.14025 -3.12982 0.00641 3.13800 0.00177 -0.00707 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.003772 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045358e-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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 19 20 20 21 22 15 21 47 6 9 10 5 7 11 14 6 16 23 15 24 9 25 26 10 12 13 27 28 29 30 31 17 18 13 32 33 34 35 19 36 37 17 38 39 40 20 21 41 42 43 44 22 45 22 46 1.2742 1.4022 0.9896 1.4983 1.4877 1.4908 1.5714 1.5677 1.5469 1.5592 1.5469 1.5441 1.1099 1.535 1.1032 1.5395 1.1065 1.1073 1.5215 1.5352 1.537 1.0952 1.1172 1.1074 1.1173 1.109 1.4354 1.4121 1.5374 1.0941 1.0943 1.0951 1.0938 1.5438 1.108 1.1069 1.4878 1.1061 1.103 1.1041 1.4206 1.412 1.0927 1.1046 1.105 1.1055 1.4016 1.0951 1.4188 1.0975 -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 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 21 6 6 9 5 5 5 7 7 11 4 4 4 6 6 16 3 3 3 5 5 15 4 4 4 9 9 25 10 10 10 12 13 3 3 3 7 7 28 3 3 3 8 8 30 4 4 17 8 8 13 13 32 8 8 12 12 34 4 4 4 19 19 36 1 1 6 5 5 5 38 38 39 11 11 15 11 11 21 14 14 14 42 42 43 17 17 22 2 2 18 20 20 21 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 47 9 10 10 7 11 14 11 14 14 6 16 23 16 23 23 5 15 24 15 24 24 9 25 26 25 26 26 12 13 27 27 27 7 28 29 28 29 29 8 30 31 30 31 31 17 18 18 32 33 32 33 33 34 35 34 35 35 19 36 37 36 37 37 6 17 17 38 39 40 39 40 40 15 20 20 21 41 41 42 43 44 43 44 44 22 45 45 18 22 22 21 46 46 111.1343 114.4776 115.2814 111.8365 108.0525 108.7934 111.5321 107.9629 107.9985 112.3483 108.487 115.3922 107.6855 110.5054 106.5373 107.8392 111.0119 110.0056 107.0724 110.9792 109.7754 107.8677 113.2546 108.1833 109.4676 109.2804 109.1525 107.3301 120.0013 119.136 114.2784 117.0054 115.8689 111.2102 112.4087 107.3733 109.9457 109.2863 106.4308 114.133 111.5254 106.0949 108.3461 109.5192 106.965 120.9458 121.0687 117.934 118.5278 117.1647 118.2122 117.9889 114.3989 117.9881 118.1119 117.8617 118.3673 114.1789 115.7781 109.1281 107.7407 109.5196 109.1806 104.9309 120.7796 122.289 116.7752 109.4109 111.4707 112.3066 107.1167 107.3262 108.9936 121.4631 120.2189 118.3111 121.0949 121.6121 117.2912 111.6604 111.6149 110.5069 107.7572 107.7244 107.3846 121.3793 117.3938 121.2254 116.3623 122.5823 121.0551 118.3131 120.901 120.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 7 7 14 14 5 5 5 7 7 7 11 11 11 4 4 4 16 16 16 23 23 23 4 4 4 6 6 6 23 23 23 3 3 5 5 24 24 4 4 4 25 25 25 26 26 26 12 12 12 13 13 13 27 27 27 10 10 27 27 10 10 27 27 4 4 18 18 4 4 17 17 32 32 33 33 4 4 4 36 36 36 37 37 37 1 1 6 6 11 11 15 15 11 11 41 41 17 17 45 45 2 2 18 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 18 22 5 15 24 5 15 24 7 28 29 7 28 29 8 30 31 8 30 31 6 16 23 6 16 23 6 16 23 9 25 26 9 25 26 9 25 26 17 18 17 18 17 18 19 36 37 19 36 37 19 36 37 3 15 24 3 15 24 3 15 24 38 39 40 38 39 40 38 39 40 1 17 1 17 1 17 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 32 33 32 33 34 35 34 35 15 20 15 20 21 41 21 41 34 35 34 35 42 43 44 42 43 44 42 43 44 11 20 11 20 22 45 22 45 2 22 2 22 21 46 21 46 20 46 20 -179.7337 0.0736 -57.1484 66.0819 -176.9569 171.0158 -65.7539 51.2073 51.3789 -72.3888 170.8933 -175.1542 61.078 -55.6399 -50.5265 72.6669 -171.2122 176.4027 -60.4039 55.717 -58.5188 66.0611 -173.456 58.4529 -176.9672 -56.4842 -177.0718 -52.4919 67.991 55.4185 -65.8753 177.4677 -62.0892 176.617 59.96 176.201 54.9072 -61.7498 -28.6451 154.0183 88.3838 -88.9528 -152.6371 30.0263 -59.1606 176.767 63.3584 -177.7459 58.1817 -55.2269 63.2959 -60.7765 -174.1851 59.9739 -62.6949 178.1575 -67.4547 169.8765 50.729 175.6586 52.9897 -66.1578 176.2238 -65.4872 57.1547 -60.2537 58.0353 -179.3229 55.8247 174.1137 -63.2445 86.9204 -88.6391 -149.8303 34.6103 -29.5435 154.8971 -51.0748 74.0834 -169.443 69.5994 -165.2424 -48.7688 -173.2998 -48.1416 68.332 -67.7475 167.3522 51.0112 -137.9915 97.1082 -19.2328 78.9344 -45.9659 -162.3069 143.6472 -0.1959 -2.1597 -146.0028 2.1666 -141.9078 144.6756 0.6012 0.846 -178.1839 178.2638 -0.7661 178.0114 -2.4913 0.5969 -179.9058 -143.6715 0.6155 1.0128 145.2998 -57.8607 62.8257 -177.7466 66.0079 -173.3057 -53.878 -179.6144 -58.9281 60.4996 -178.874 0.1738 -3.3871 175.6607 0.3606 179.9292 -178.6995 0.8691 179.7964 -0.014 0.2782 -179.5323 0.2309 179.9252 -179.3212 0.3731 179.794 0.0993 -0.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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3.903422 2.145339 3.431605 4.345677 6.030466 4.247067 3.026846 7.761282 4.260862 5.291392 6.535990 7.073857 9.040773 8.345334 9.375911 9.983369 2.039101 3.635802 6.255135 5.676597 5.271964 0.000000 5.834300 4.395014 5.684299 2.899390 3.504030 4.742812 4.332023 7.733694 5.443339 7.042881 2.875118 8.296661 9.219229 2.205065 4.732754 4.348696 3.884985 2.821678 1.104568 4.621767 3.777532 4.596572 3.024181 5.436163 4.767330 4.513825 7.570769 5.553522 6.401558 7.196844 7.727919 8.477119 8.183395 9.702761 9.939029 2.581320 3.106953 5.018543 5.136670 4.000734 2.674679 0.000000 5.905985 6.070114 5.323459 2.936103 2.854311 4.322186 4.328619 7.164813 5.426630 6.720199 3.628172 7.426122 8.565411 2.204855 4.810560 3.131866 4.489427 4.140761 1.105043 5.548410 5.268905 5.897525 2.332518 4.759598 4.411716 4.844167 7.048165 5.853236 6.320525 7.123393 7.391678 7.455556 7.256513 9.121889 9.272936 3.108833 2.529193 3.649028 4.059694 2.558379 4.056988 1.784857 0.000000 7.204895 5.677700 6.380268 3.571607 4.151846 5.632176 4.720848 8.519650 6.092546 7.844633 4.160013 8.809966 9.908119 2.191157 6.024082 4.403789 5.352009 4.123094 1.105456 6.260845 5.253937 6.238686 3.887499 6.261192 4.773529 4.859635 8.512372 6.451482 6.880108 8.200576 8.380384 8.958979 8.507154 10.337174 10.703414 2.486744 2.522850 5.139138 5.088743 3.658329 3.589129 1.784818 1.781327 0.000000 2.472786 4.644295 4.844806 4.750584 4.865763 4.173403 5.367460 5.726768 4.873597 5.083641 3.449912 7.105794 7.088585 5.969684 2.651706 6.368601 2.156143 3.906422 6.192065 1.095124 3.428929 2.180634 4.711416 4.728292 6.380576 5.638240 5.201509 4.103017 5.801323 4.357381 5.970822 7.509038 7.550012 7.538619 7.472120 6.245848 6.859533 6.668379 6.788400 7.036405 4.998237 5.547722 6.335568 7.208553 0.000000 4.907827 2.745980 6.570805 5.517003 6.216747 6.010364 6.154733 7.983953 6.090436 7.071791 3.970612 9.312471 9.361761 6.290655 4.676030 7.749056 3.458074 3.459872 6.390781 2.179161 2.193426 1.097455 6.023039 6.792730 7.236927 5.993004 7.600496 5.202932 6.960804 6.371259 7.789690 9.784812 9.585502 9.681620 9.853823 6.173705 7.343920 8.285933 8.190788 8.154648 4.331614 5.510786 6.883073 7.175689 2.532925 0.000000 6.758641 0.989639 7.625921 5.804158 6.925001 7.170591 6.399670 9.522154 6.806241 8.423031 4.438618 10.702129 10.932835 6.045423 6.159514 8.322755 4.697889 3.237506 6.100124 3.924376 1.986547 2.537742 6.782247 8.108059 7.393545 5.905796 9.307016 6.040863 7.590068 7.893803 8.992324 11.219808 10.765157 11.161284 11.577491 5.562676 7.109184 9.065452 8.741039 8.457336 3.526568 5.206906 6.891437 6.572273 4.678209 2.386741 0.000000 0.4950305 0.2003450 0.1652915 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= 261 261 261 262 262 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 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= 15031 LenP2D= 48114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.71D-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= 260 260 260 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.480292955809 -942.637501864763 -0.157208908954 -942.829670823663 -0.192168958900 -939.918753940930 2.910916882733 -942.607871584336 -2.689117643406 -942.895843759293 -0.287972174957 -942.912753198412 -0.016909439119 -942.913603758211 -0.000850559800 -942.913954241609 -0.000350483397 -942.913963044993 -0.000008803385 -942.914677037104 -0.000713992111 -942.914678229149 -0.000001192045 -942.914678251831 -0.000000022682 -942.914678840236 -0.000000588405 -942.914678863133 -0.000000022897 -942.914678865552 -0.000000002420 -942.914678866145 -0.000000000593 -942.914678866207 -0.000000000061 -942.914678866211 -0.000000000005 -942.914678866 19 9.388745268005e+02 -6.054499322828e+03 2.243024554148e+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. 1.06959665e+00 -1.01983730e-01 -5.30799856e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033076270 0.067052526 0.034352802 0.026168335 0.002465505 -0.008059659 0.007572286 0.010869657 -0.009010464 0.002163397 -0.003619721 -0.000509515 -0.001501091 0.002669946 0.003780826 -0.002889993 -0.006806100 0.014622305 -0.005226751 -0.003814194 -0.005246602 0.010233590 0.006938638 0.000567578 -0.007312285 -0.005738679 -0.004656823 -0.005436562 -0.009811855 -0.002702049 -0.003698774 -0.008365667 -0.001367663 -0.002082510 -0.012676989 0.004468260 -0.009198619 0.010461086 -0.001453709 0.000485760 -0.003250459 -0.005869221 0.021010220 -0.060615053 -0.027224451 -0.003515242 -0.003813221 -0.003864730 -0.004172322 0.002243424 0.002203903 -0.001220707 0.001682238 0.000591800 0.003859507 -0.001879099 0.004549803 -0.001931354 0.011671634 0.004141631 -0.001297617 -0.004154883 -0.001828304 -0.004786254 -0.000982932 0.002026978 -0.003613494 0.001660418 -0.005853454 0.009838776 0.002833108 -0.007607926 0.000417262 0.001139337 0.000705504 0.001429274 0.000981201 0.000161406 -0.005157526 -0.002269729 -0.001908090 -0.000171597 0.002380957 0.000626125 0.001555420 0.001478502 0.003017681 0.002973917 0.000030017 0.000353914 0.001430507 0.001198907 0.002977405 -0.001363611 0.003171749 0.006775453 0.001427074 -0.001497512 -0.006360762 0.001916210 -0.003176395 -0.007424321 -0.000963026 0.002198166 0.006430477 -0.001407061 -0.000884319 0.000035645 0.001317983 0.002228094 -0.001336059 -0.003152472 0.001063425 0.005433625 -0.001337005 0.000295241 -0.001935523 0.002307553 -0.005340705 0.002379014 0.002616456 0.000514103 -0.000228085 0.002374699 0.003680981 0.000434624 -0.003752585 -0.001363395 0.003924449 0.003465868 -0.005119823 0.000332276 -0.001388614 -0.001711748 -0.000551379 0.005540561 0.007107460 0.000304613 -0.000451314 -0.001123837 -0.000199309 0.067052526 0.010327879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.926841187109 -942.926864411454 -0.000023224345 -942.926863795549 0.000000615905 -942.926864551464 -0.000000755915 -942.926864626399 -0.000000074935 -942.926864630318 -0.000000003919 -942.926864631422 -0.000000001105 -942.926864631453 -0.000000000030 -942.926864631475 -0.000000000022 -942.926864631 9 9.381130481499e+02 -6.010448226674e+03 2.221449555125e+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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807336 -18.739062 -13.992043 -9.983049 -9.967939 -9.928068 -9.922475 -9.921870 -9.919151 -9.917397 -9.915608 -9.913637 -9.911354 -9.908992 -9.904133 -9.896918 -9.896097 -9.894890 -9.890503 -9.888103 -9.882440 -9.877971 -0.985447 -0.931151 -0.842516 -0.794521 -0.769578 -0.751757 -0.708340 -0.690081 -0.686451 -0.677007 -0.636144 -0.621221 -0.592187 -0.572693 -0.566366 -0.550117 -0.532936 -0.525896 -0.509379 -0.503001 -0.488172 -0.458487 -0.447594 -0.444069 -0.430174 -0.417322 -0.415388 -0.406398 -0.398238 -0.393947 -0.382396 -0.377323 -0.374595 -0.370029 -0.367662 -0.358902 -0.348175 -0.342213 -0.340020 -0.335382 -0.333989 -0.326038 -0.317647 -0.313473 -0.311129 -0.309679 -0.306285 -0.296127 -0.292946 -0.282929 -0.276786 -0.268936 -0.259698 -0.243491 -0.239955 -0.231388 -0.208857 -0.201724 -0.155749 -0.085297 -0.048320 0.001645 0.021925 0.069540 0.081510 0.082784 0.088342 0.092389 0.096706 0.098263 0.103596 0.109733 0.114517 0.115129 0.119418 0.126898 0.131211 0.134146 0.139266 0.144185 0.147555 0.151505 0.152927 0.156731 0.164205 0.167454 0.170675 0.172919 0.176060 0.179306 0.188515 0.192685 0.193920 0.198957 0.206077 0.208292 0.216872 0.226123 0.230278 0.231209 0.240652 0.240956 0.247768 0.254580 0.256881 0.260846 0.271539 0.275651 0.280083 0.285848 0.291833 0.295361 0.301274 0.303373 0.307546 0.314095 0.319196 0.322542 0.324774 0.340140 0.344222 0.345655 0.351774 0.353104 0.364706 0.369582 0.371389 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13252 0.85915 0.97235 0.87040 1.26156 1.12155 0.98367 0.40287 0.28730 0.34656 1.13231 0.85943 0.94934 0.89850 1.03008 1.14019 1.28372 0.27867 0.34535 0.50811 1.15943 0.83077 0.82888 0.79225 0.97532 1.13148 0.89005 0.11794 0.32040 0.03153 1.17436 0.81382 0.71639 0.59292 0.86134 0.85168 0.85981 0.02221 -0.05335 -0.07357 1.17431 0.81396 0.71539 0.64029 0.86620 0.85975 0.89205 0.05734 0.01381 0.12300 1.17432 0.81385 0.72086 0.68895 0.90608 0.88109 0.82401 0.14263 0.02721 0.08176 1.17429 0.81403 0.72024 0.67053 0.89739 0.89475 0.86658 0.14651 0.16131 0.14476 1.17423 0.81423 0.73212 0.52638 0.83152 0.89799 0.91721 0.00409 0.09687 0.17348 1.17431 0.81417 0.72764 0.65193 0.86798 0.91496 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1.17431 0.81410 0.74104 0.57035 0.91822 0.90081 0.82232 0.13002 0.10383 0.23877 0.51556 0.25447 0.51664 0.21017 0.51392 0.27105 0.51301 0.28109 0.51562 0.19675 0.51328 0.27273 0.51617 0.26666 0.51113 0.27283 0.51549 0.28223 0.51397 0.25597 0.51249 0.26038 0.51393 0.26758 0.51430 0.24548 0.51687 0.28443 0.51507 0.26989 0.51052 0.27339 0.50977 0.24893 0.51329 0.26517 0.51319 0.22218 0.51115 0.24762 0.51280 0.26064 0.51076 0.27470 0.50958 0.20662 0.51266 0.25942 0.48346 0.15595 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.237933 -0.425712 -0.078045 0.234376 -0.156112 -0.260765 -0.490396 -0.168130 -0.425879 -0.389742 0.432903 -0.482484 -0.534453 -0.458658 0.019489 -0.789361 0.126019 -0.552652 -0.734124 -0.372004 0.268406 -0.413772 0.229965 0.273194 0.215032 0.205893 0.287628 0.213987 0.217171 0.216049 0.202277 0.230063 0.227129 0.218491 0.240223 0.198697 0.215039 0.216088 0.241294 0.221542 0.264636 0.241226 0.226566 0.214533 0.283806 0.227917 0.360584 0.00000 9.31802942e-01 -3.15260211e-01 -5.45031006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3684 -0.8013 -1.3853 2.8584 -124.6450 -128.6046 -132.5775 12.1698 1.6703 -3.8047 3.9640 0.0045 -3.9685 12.1698 1.6703 -3.8047 89.7221 30.3234 -10.9160 62.5641 82.2136 2.9129 -9.4900 -0.3223 -11.1013 2.9954 -5971.4706 -2256.7260 -824.7589 390.4504 -33.5825 193.1805 32.0398 10.1693 33.3182 -1203.1311 -1153.3338 -542.1816 -7.2788 -3.3031 24.5443 0 -942.9268646 4.316E-9 1.786E-5 2.9471677,0.0033116,-2.9504794,9.0479611,1.2418365,-2.8286784 C01 [X(C19H25N1O2)] 0.9318029 -0.3152602 -0.545031 @ -0.000005838 0.000064898 0.000015365 0.000025424 -0.000021221 -0.000007144 0.000007335 -0.000024854 0.000006774 -0.000004421 -0.000016113 -0.000024557 0.000010083 0.000038570 -0.000000467 0.000032717 0.000008846 0.000020565 -0.000001593 0.000013249 -0.000010286 0.000011655 0.000030949 -0.000013969 -0.000009923 -0.000016644 -0.000039801 -0.000045581 -0.000017424 -0.000000301 0.000004475 -0.000003707 0.000006756 -0.000021747 0.000006113 -0.000001332 -0.000004624 -0.000012176 0.000001263 0.000002065 0.000010904 0.000004498 -0.000004815 -0.000099960 0.000017332 -0.000013341 -0.000016190 -0.000042366 0.000039907 0.000003161 -0.000004425 -0.000048688 0.000048088 0.000025356 0.000012074 -0.000002397 0.000010922 0.000008263 0.000004023 -0.000003109 -0.000009065 -0.000016331 0.000003382 -0.000039539 -0.000023638 0.000017813 0.000008116 -0.000013209 0.000003726 -0.000012685 0.000002763 -0.000007061 -0.000000526 0.000017277 0.000000105 0.000005932 0.000008086 -0.000000491 0.000013215 -0.000017571 0.000011327 0.000004181 0.000004100 0.000003873 0.000001435 0.000012911 0.000005070 0.000011452 0.000006756 0.000015274 0.000009022 0.000013679 -0.000005933 0.000001578 -0.000010797 -0.000001125 0.000002154 0.000005110 -0.000000035 -0.000007652 -0.000003592 -0.000003142 -0.000002131 -0.000005572 0.000000685 0.000002050 0.000011151 -0.000004258 -0.000007503 0.000004088 -0.000009483 -0.000004212 -0.000001877 -0.000000731 0.000008625 -0.000003363 0.000006465 0.000008352 -0.000001595 0.000004642 0.000008897 -0.000011689 -0.000001088 -0.000004907 -0.000002540 -0.000011211 -0.000000351 -0.000001874 -0.000008970 -0.000003064 -0.000005382 -0.000008341 0.000003028 -0.000005040 0.000010215 0.000004646 0.000012630 0.000008525 0.000005525 0.000027404 0.000009692 274.2087999999998 AuxInfo=1/0/N:19,16,14,12,13,22,20,7,9,18,10,5,8,21,17,11,6,15,4,3,2,1/E:(4,5)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,18.3,22.1/rA:47O1ONCCCCCCCC3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;;s3s7;s3s8;s4;s8;s8s12;s4;s1s6;s5;s11s15;s11;s14;s17;s2s18;s20s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s19;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000185973 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:19,16,14,12,13,22,20,7,9,18,10,5,8,21,17,11,6,15,4,3,2,1/E:(4,5)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,18.3,22.1/rA:47O1ONCCCCCCCC3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;;s3s7;s3s8;s4;s8;s8s12;s4;s1s6;s5;s11s15;s11;s14;s17;s2s18;s20s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s19;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17168.inp" -scrdir="/scratch/" chk=000185973-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 000185973 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000790 0.000116 0.034123 0.006943 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.995268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.9587547951 270 628 270 81 81 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 0 274.2087999999998 AuxInfo=1/0/N:19,16,14,12,13,22,20,7,9,18,10,5,8,21,17,11,6,15,4,3,2,1/E:(4,5)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,18.3,22.1/rA:47O1ONCCCCCCCC3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;;s3s7;s3s8;s4;s8;s8s12;s4;s1s6;s5;s11s15;s11;s14;s17;s2s18;s20s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s19;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458718 0.000000 3.209843 6.991168 0.000000 4.281517 4.965658 2.959742 0.000000 3.678487 6.175112 2.509981 1.571374 0.000000 2.445742 6.555194 1.498308 2.530559 1.546920 0.000000 4.757797 5.572078 2.498098 1.567707 2.540416 2.929318 0.000000 3.433210 9.036190 2.528332 5.313521 4.377489 2.991584 5.022100 0.000000 3.955414 6.128085 1.487663 2.594926 2.987103 2.511009 1.539525 3.843349 0.000000 3.214196 7.909080 1.490839 4.390608 3.870705 2.524961 3.832609 1.521517 2.466911 0.000000 3.716146 3.703894 3.517066 1.546871 2.535383 2.933167 2.519185 5.670908 3.041981 4.680453 0.000000 4.754816 10.130722 3.263617 5.893987 4.801439 3.746247 5.551669 1.535235 4.599358 2.647250 6.578213 0.000000 4.837233 10.462448 3.828683 6.717917 5.799958 4.491986 6.240329 1.537009 4.998633 2.637166 7.146736 1.537447 0.000000 5.724478 5.107446 4.379041 1.559202 2.588203 3.929995 2.529703 6.714015 3.930240 5.853173 2.580327 7.098563 8.072562 0.000000 1.274242 5.702237 2.484889 3.008020 2.539558 1.534969 3.590343 3.619126 3.049389 3.062179 2.550171 4.766050 5.136625 4.458441 0.000000 4.895119 7.512721 3.063933 2.633323 1.544106 2.539815 3.142438 4.620032 3.690020 4.355407 3.953864 4.531900 5.813505 3.075395 3.896493 0.000000 2.421332 4.214896 3.323294 2.595513 2.881837 2.574381 3.361599 4.976577 3.228634 4.129886 1.435388 6.106472 6.471673 3.876922 1.487836 4.412914 0.000000 4.860614 2.391302 4.812558 2.577120 3.827498 4.343826 3.351683 7.013931 4.060173 5.928811 1.412142 7.954638 8.466636 2.958126 3.819588 5.137762 2.439994 0.000000 6.100100 5.223314 5.411402 2.628342 3.141160 4.580376 3.958441 7.510072 5.211091 6.849804 3.183924 7.888770 8.933256 1.543828 4.924062 3.634697 4.301806 3.385996 0.000000 2.847541 3.727245 4.538765 3.898752 4.278775 3.872986 4.585027 5.890434 4.344749 5.069196 2.476081 7.174671 7.324156 5.018364 2.497302 5.817516 1.420587 2.812019 5.277576 0.000000 5.072424 1.402244 5.706352 3.880866 4.955367 5.206144 4.570876 7.673037 4.983012 6.602403 2.459138 8.784995 9.117889 4.347593 4.301234 6.374900 2.814430 1.411975 4.564173 2.421484 0.000000 4.248905 2.474235 5.610402 4.419598 5.155264 5.033574 5.099782 7.197333 5.121133 6.248430 2.873176 8.455628 8.620286 5.228521 3.799784 6.678695 2.460900 2.464416 5.405868 1.401587 1.418758 0.000000 3.698243 6.083436 3.437500 2.181899 1.109875 2.145266 3.493493 4.977863 3.967632 4.659435 2.710283 5.440240 6.438738 2.868218 2.677676 2.160114 2.917402 3.884426 2.840994 4.163271 4.881225 5.011666 0.000000 2.584427 7.530797 2.105378 3.498624 2.182864 1.103233 3.919818 2.533739 3.426942 2.682195 3.947647 3.103510 3.979917 4.755070 2.147652 2.706574 3.444344 5.356123 5.229830 4.621156 6.164736 5.874114 2.513355 0.000000 5.507571 6.524501 2.823669 2.182784 2.795174 3.367204 1.106457 5.200013 2.172394 4.155162 3.474308 5.421341 6.280611 2.691947 4.363413 2.804684 4.336820 4.291640 4.150297 5.627137 5.585260 6.170686 3.815911 4.174502 0.000000 5.458636 5.058583 3.443521 2.200204 3.508955 3.920097 1.107302 5.944913 2.171367 4.631645 2.746546 6.546468 7.118637 2.769952 4.313152 4.157512 3.757711 3.108643 4.238444 4.762411 4.265825 4.992552 4.342392 4.958546 1.783332 0.000000 2.783452 8.886464 2.998318 5.440946 4.387255 2.943918 5.439609 1.095227 4.347130 2.210179 5.605188 2.254653 2.242961 6.858186 3.257431 4.817169 4.713952 6.951993 7.460968 5.503381 7.493328 6.875380 4.757181 2.303019 5.741633 6.372937 0.000000 3.639138 5.465365 2.174515 2.966048 3.545887 2.914973 2.189020 4.214848 1.117224 2.773239 2.818344 5.246104 5.398468 4.355661 2.859469 4.548960 2.764379 3.663652 5.537159 3.602326 4.320805 4.314077 4.347979 3.881403 3.088811 2.438715 4.562016 0.000000 4.833172 6.917527 2.103157 3.535385 3.923667 3.431019 2.173159 4.058943 1.107385 2.647938 4.080619 4.649319 4.927295 4.692244 4.062229 4.330153 4.296992 4.967578 6.082657 5.323701 5.867712 6.040495 4.965633 4.197506 2.428996 2.554543 4.777810 1.781682 0.000000 2.760122 7.489229 2.166416 4.683659 4.347933 2.920919 4.205754 2.152578 2.755423 1.117317 4.603773 3.552187 3.186213 6.221011 2.866635 5.126913 3.816650 5.743648 7.169062 4.482972 6.191492 5.659546 5.014404 3.201418 4.762113 4.845903 2.459331 2.591628 3.033025 0.000000 4.281489 8.452118 2.090292 4.924260 4.584172 3.430599 4.033149 2.161622 2.629626 1.109043 5.342151 2.861057 2.686409 6.297066 4.066951 4.864971 4.969308 6.499773 7.451254 5.897566 7.219595 6.970997 5.494465 3.639904 4.199178 4.716771 3.092683 3.037554 2.324851 1.789278 0.000000 5.071197 10.649333 3.990179 6.330542 5.045408 4.119360 6.209655 2.271229 5.411222 3.555952 7.041547 1.094121 2.269643 7.443602 5.146023 4.645288 6.545035 8.447079 8.055016 7.616277 9.285362 8.931165 5.511878 3.248319 6.042187 7.260383 2.555389 6.068389 5.581032 4.394343 3.918279 0.000000 5.331112 10.121819 3.148772 5.660108 4.698139 3.880287 5.130153 2.255741 4.306903 2.816712 6.542139 1.094274 2.267217 6.744892 5.101453 4.200223 6.297980 7.877622 7.661165 7.472714 8.829442 8.666457 5.484712 3.439863 4.816815 6.098932 3.144367 5.120859 4.191929 3.876595 2.730759 1.839481 0.000000 5.467134 10.685538 4.086457 7.038084 6.313005 5.041622 6.325593 2.267472 5.007569 2.815421 7.484818 2.266420 1.095099 8.385539 5.683443 6.311697 6.894112 8.736919 9.391033 7.726457 9.391035 8.948950 7.071337 4.719348 6.331979 7.100462 3.139447 5.393842 4.704264 3.320312 2.430776 3.155572 2.562830 0.000000 5.190818 11.165104 4.752062 7.575273 6.565534 5.214201 7.217085 2.267819 5.969623 3.537931 7.907674 2.271125 1.093767 8.947235 5.703590 6.612970 7.099991 9.235272 9.705092 7.841740 9.799587 9.181866 7.081785 4.570534 7.300165 8.106981 2.530355 6.281832 5.963249 3.889173 3.702372 2.574373 3.161873 1.837597 0.000000 6.335388 4.583220 4.965086 2.188855 3.540213 4.713858 2.732268 7.419749 4.199259 6.393036 2.825375 7.883302 8.754683 1.108034 5.072762 4.087004 4.249036 2.714971 2.180430 5.213605 4.065896 5.163064 3.867633 5.640709 2.989008 2.507579 7.617705 4.478995 4.853101 6.665992 6.735852 8.325204 7.483136 8.965685 9.668422 0.000000 6.304788 6.158452 4.477749 2.169791 2.825374 4.207777 2.685165 6.750543 4.117835 5.962804 3.511798 6.902353 7.996221 1.106859 5.051961 2.722232 4.717775 4.009800 2.175174 5.959893 5.414634 6.268713 3.280090 4.912433 2.373283 3.038149 7.015792 4.776721 4.701356 6.505539 6.285972 7.224211 6.410872 8.272128 8.910738 1.756380 0.000000 4.916297 8.307699 3.469684 3.569882 2.177848 2.776303 4.132424 4.403521 4.422419 4.513401 4.710859 4.130394 5.514576 4.070409 4.132238 1.106122 4.912871 5.965368 4.372291 6.266646 7.110446 7.255242 2.456940 2.483974 3.828032 5.187946 4.481445 5.247374 5.044328 5.325435 5.106116 3.997797 3.948296 6.157302 6.188460 5.124047 3.753834 0.000000 5.227272 7.915921 2.731200 2.955125 2.201743 2.788715 2.874187 4.329762 3.278657 3.954779 4.355003 4.095720 5.360833 3.492363 4.260033 1.103004 4.829103 5.527849 4.386599 6.247034 6.790991 7.114629 3.092175 3.005001 2.270338 3.892883 4.773182 4.296129 3.666449 4.853767 4.233766 4.384469 3.539249 5.704838 6.262923 4.338026 2.964802 1.777159 0.000000 5.801510 7.593419 4.061364 2.905080 2.213042 3.518242 3.558266 5.722173 4.447210 5.413659 4.299714 5.565908 6.887902 2.744616 4.734431 1.104119 5.007508 5.280563 3.098583 6.379327 6.588306 7.076163 2.548072 3.743214 3.096839 4.413081 5.906241 5.288418 5.060610 6.160409 5.869171 5.620293 5.161725 7.361497 7.687849 3.764309 2.173184 1.780453 1.796782 0.000000 5.849753 2.551660 5.380159 2.811403 4.236476 5.010637 3.475594 7.731968 4.498524 6.607451 2.192197 8.543861 9.153751 2.633959 4.733136 5.328841 3.448994 1.092690 3.101128 3.903422 2.145339 3.431605 4.345678 6.030467 4.247067 3.026846 7.761282 4.260862 5.291393 6.535990 7.073857 9.040774 8.345335 9.375911 9.983370 2.039101 3.635802 6.255136 5.676598 5.271964 0.000000 5.834299 4.395013 5.684299 2.899390 3.504030 4.742812 4.332023 7.733693 5.443339 7.042881 2.875117 8.296660 9.219229 2.205065 4.732754 4.348696 3.884985 2.821677 1.104568 4.621767 3.777532 4.596571 3.024181 5.436163 4.767330 4.513825 7.570769 5.553521 6.401558 7.196844 7.727918 8.477119 8.183395 9.702760 9.939029 2.581320 3.106953 5.018544 5.136670 4.000734 2.674679 0.000000 5.905985 6.070114 5.323459 2.936103 2.854311 4.322186 4.328620 7.164813 5.426630 6.720199 3.628171 7.426121 8.565411 2.204855 4.810560 3.131866 4.489427 4.140760 1.105043 5.548410 5.268905 5.897524 2.332518 4.759598 4.411716 4.844166 7.048165 5.853236 6.320525 7.123393 7.391677 7.455556 7.256513 9.121889 9.272936 3.108833 2.529193 3.649028 4.059693 2.558379 4.056989 1.784856 0.000000 7.204894 5.677699 6.380267 3.571607 4.151845 5.632176 4.720848 8.519650 6.092546 7.844633 4.160012 8.809965 9.908119 2.191157 6.024082 4.403789 5.352009 4.123093 1.105455 6.260845 5.253937 6.238686 3.887499 6.261191 4.773528 4.859634 8.512372 6.451482 6.880108 8.200575 8.380383 8.958979 8.507153 10.337173 10.703414 2.486743 2.522850 5.139138 5.088742 3.658329 3.589129 1.784818 1.781327 0.000000 2.472786 4.644295 4.844807 4.750584 4.865763 4.173403 5.367461 5.726769 4.873596 5.083642 3.449912 7.105794 7.088585 5.969684 2.651706 6.368601 2.156143 3.906422 6.192065 1.095125 3.428929 2.180634 4.711416 4.728292 6.380577 5.638240 5.201509 4.103017 5.801323 4.357381 5.970822 7.509038 7.550013 7.538619 7.472120 6.245848 6.859533 6.668379 6.788400 7.036405 4.998237 5.547722 6.335567 7.208553 0.000000 4.907827 2.745980 6.570805 5.517003 6.216747 6.010364 6.154733 7.983952 6.090436 7.071791 3.970612 9.312470 9.361761 6.290655 4.676030 7.749056 3.458074 3.459872 6.390781 2.179160 2.193426 1.097456 6.023039 6.792730 7.236927 5.993003 7.600496 5.202931 6.960804 6.371259 7.789690 9.784812 9.585502 9.681619 9.853823 6.173704 7.343920 8.285934 8.190787 8.154648 4.331614 5.510785 6.883072 7.175689 2.532925 0.000000 6.758641 0.989640 7.625922 5.804159 6.925002 7.170592 6.399671 9.522155 6.806241 8.423032 4.438618 10.702129 10.932836 6.045423 6.159515 8.322756 4.697890 3.237507 6.100125 3.924376 1.986548 2.537742 6.782248 8.108059 7.393545 5.905796 9.307017 6.040863 7.590069 7.893804 8.992325 11.219809 10.765158 11.161284 11.577491 5.562676 7.109184 9.065454 8.741040 8.457337 3.526568 5.206906 6.891437 6.572274 4.678209 2.386742 0.000000 C19H25NO2 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 0 274.2087999999998 AuxInfo=1/0/N:19,16,14,12,13,22,20,7,9,18,10,5,8,21,17,11,6,15,4,3,2,1/E:(4,5)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,18.3,22.1/rA:47O1ONCCCCCCCC3CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;;s3s7;s3s8;s4;s8;s8s12;s4;s1s6;s5;s11s15;s11;s14;s17;s2s18;s20s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s19;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4950305 0.2003450 0.1652915 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= 15031 LenP2D= 48114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.71D-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= 260 260 260 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.505423822403 -942.653882377162 -0.148458554759 -942.791510027590 -0.137627650428 -939.435166661047 3.356343366543 -942.556941146628 -3.121774485581 -942.903217925550 -0.346276778922 -942.923259323764 -0.020041398214 -942.925546370046 -0.002287046282 -942.926441955516 -0.000895585470 -942.926467893673 -0.000025938158 -942.926473283347 -0.000005389673 -942.926844208573 -0.000370925226 -942.926845353433 -0.000001144861 -942.926845107685 0.000000245748 -942.926845410312 -0.000000302627 -942.926845429742 -0.000000019430 -942.926845430950 -0.000000001208 -942.926845431136 -0.000000000187 -942.926845431164 -0.000000000028 -942.926845431158 0.000000000006 -942.926845431 20 9.381131906193e+02 -6.010448741099e+03 2.221449950254e+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=679214233. 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= 1.53D-14 1.00D-09 XBig12= 5.71D+02 1.68D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.71D+02 2.50D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 4.42D-01 5.32D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.14D-04 7.77D-04. 72 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.79D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.72D-12 4.07D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.97D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.081 -10.372 211.685 10.408 8.625 157.539 497.697 -8.849 390.119 49.225 50.134 300.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6251S 2017-10-10T04:51:58.000+02:00 -18.80733 -18.73906 -13.99202 -9.98305 -9.96793 -9.92807 -9.92247 -9.92186 -9.91915 -9.91739 -9.91561 -9.91363 -9.91136 -9.90899 -9.90413 -9.89691 -9.89608 -9.89489 -9.89050 -9.88811 -9.88243 -9.87799 -0.98544 -0.93115 -0.84251 -0.79452 -0.76958 -0.75175 -0.70833 -0.69008 -0.68645 -0.67700 -0.63614 -0.62122 -0.59219 -0.57269 -0.56636 -0.55012 -0.53293 -0.52590 -0.50938 -0.50300 -0.48817 -0.45849 -0.44759 -0.44407 -0.43017 -0.41731 -0.41539 -0.40640 -0.39823 -0.39395 -0.38239 -0.37732 -0.37459 -0.37002 -0.36766 -0.35890 -0.34817 -0.34221 -0.34002 -0.33538 -0.33399 -0.32604 -0.31764 -0.31347 -0.31113 -0.30968 -0.30628 -0.29612 -0.29295 -0.28293 -0.27678 -0.26893 -0.25970 -0.24349 -0.23996 -0.23138 -0.20886 -0.20172 -0.15574 -0.08529 -0.04832 0.00165 0.02193 0.06955 0.08151 0.08278 0.08835 0.09239 0.09672 0.09826 0.10360 0.10974 0.11452 0.11514 0.11942 0.12690 0.13122 0.13415 0.13927 0.14418 0.14756 0.15150 0.15292 0.15674 0.16421 0.16745 0.17068 0.17292 0.17606 0.17931 0.18851 0.19269 0.19393 0.19897 0.20608 0.20830 0.21687 0.22613 0.23028 0.23121 0.24066 0.24096 0.24777 0.25459 0.25688 0.26086 0.27154 0.27566 0.28008 0.28585 0.29184 0.29536 0.30128 0.30339 0.30756 0.31410 0.31920 0.32254 0.32477 0.34014 0.34423 0.34566 0.35178 0.35311 0.36471 0.36959 0.37139 0.37813 0.38399 0.38794 0.39834 0.40299 0.40559 0.41055 0.41589 0.42574 0.43031 0.43452 0.44205 0.44749 0.45123 0.45783 0.45962 0.46880 0.48017 0.48630 0.49159 0.50003 0.51250 0.52241 0.52923 0.53184 0.54296 0.54594 0.56328 0.58857 0.59293 0.60387 0.61634 0.62019 0.63494 0.65147 0.66042 0.68424 0.69273 0.70113 0.71475 0.71911 0.74013 0.75398 0.76666 0.82588 0.83907 0.85772 0.86491 0.87360 0.88777 0.88902 0.90733 0.91371 0.92942 0.94284 0.94650 0.96267 0.97452 0.98974 0.99535 1.00079 1.01193 1.01720 1.04406 1.05145 1.05802 1.06594 1.08152 1.08754 1.09398 1.11031 1.11601 1.12682 1.13190 1.15224 1.15897 1.16185 1.17402 1.18600 1.19448 1.20210 1.22314 1.23952 1.25592 1.26062 1.26868 1.27832 1.31654 1.34609 1.35659 1.38801 1.39995 1.44272 1.47578 1.49871 1.56690 1.67529 1.72137 1.76855 22.32677 22.46334 22.50938 22.56119 22.57270 22.59418 22.60534 22.62754 22.63879 22.64475 22.66696 22.66967 22.68003 22.69174 22.71385 22.71889 22.75267 22.76305 22.80246 31.58432 41.50676 41.58985 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.237954 -0.425697 -0.077846 0.233840 -0.156082 -0.260695 -0.489938 -0.168149 -0.425986 -0.389836 0.432979 -0.482527 -0.534406 -0.458169 0.019702 -0.789383 0.125879 -0.552894 -0.734292 -0.372102 0.268495 -0.413775 0.229931 0.273136 0.214966 0.205839 0.287638 0.213994 0.217157 0.216039 0.202299 0.230073 0.227139 0.218490 0.240215 0.198638 0.214949 0.216111 0.241316 0.221570 0.264661 0.241241 0.226564 0.214547 0.283839 0.227910 0.360575 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 N C C C C C C C C C C C C C C C C C C C -0.237954 -0.065123 -0.077846 0.233840 0.073850 0.012441 -0.069133 0.119488 0.005165 0.028502 0.432979 -0.025316 -0.075701 -0.044582 0.019702 -0.110386 0.125879 -0.288234 -0.051940 -0.088263 0.268495 -0.185865 0.00000 9.44090869e-01 2.56493267e-01 5.53943204e-01 2.85081381e+02 -1.03719797e+01 2.11684676e+02 1.04080795e+01 8.62520181e+00 1.57538963e+02 -3.2101 -0.0008 -0.0007 -0.0006 4.2432 14.7495 33.5265 47.3462 59.6486 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 33.4918 47.2929 59.6038 91.4539 101.1541 115.7223 126.6647 132.2875 150.9397 173.4733 195.3763 218.2851 225.7425 235.8445 259.1704 282.7304 295.9326 308.5960 322.1130 349.4246 355.4646 368.7001 379.9650 390.3115 391.2648 427.7464 452.5216 461.1511 470.9388 506.3704 543.9713 568.7328 621.8161 632.9561 660.2437 676.9779 681.8632 726.8610 745.9391 756.9278 769.2555 786.8589 797.1009 819.9433 830.6846 833.7881 881.6233 892.6647 899.0374 919.7891 933.3900 942.7032 964.4766 972.6286 976.2917 990.9653 1015.0324 1030.9243 1035.3034 1048.8639 1058.2798 1062.7721 1066.2054 1081.1743 1095.9143 1104.8879 1120.8654 1122.7885 1137.7147 1148.9274 1152.6395 1162.2398 1172.2248 1182.1106 1191.6604 1213.2061 1224.0649 1233.9514 1242.4593 1266.3563 1269.2308 1277.7624 1287.8381 1297.7587 1313.8856 1326.3328 1329.7205 1333.3832 1345.3092 1351.5067 1371.5609 1387.5338 1389.4566 1396.7138 1400.3568 1440.5210 1442.9027 1452.5917 1462.7691 1471.0082 1474.2090 1480.1442 1480.5358 1485.8594 1491.3260 1493.0090 1502.5171 1554.9764 1573.0181 1626.7425 2875.3534 2884.0512 2976.6910 2983.5691 2985.9164 2986.3462 2990.4180 2991.1473 3007.5897 3027.3535 3044.9870 3048.2586 3070.9436 3073.9653 3080.7613 3089.2649 3094.5150 3099.5238 3119.9678 3126.6324 3153.9740 3170.8570 3186.8127 3206.2966 3578.8461 4.8998 4.2812 3.5229 3.4818 3.7402 4.0367 3.1280 2.7021 2.6502 1.5362 1.8444 1.7940 3.0453 2.1312 3.1516 3.2306 2.9402 4.0885 4.1890 2.4968 3.2114 2.6975 3.3000 1.4052 1.9736 4.3618 3.4009 3.8363 3.4434 3.8751 3.1447 3.0299 3.7967 3.9297 5.2182 4.9079 3.3017 4.4637 1.9060 2.4039 1.3140 2.0144 2.1070 1.6463 1.4285 2.2561 1.9061 1.8890 1.9215 2.0810 2.4999 2.1521 1.7270 2.1521 1.3560 2.3539 1.8273 1.4149 2.6584 1.8136 1.3185 2.2011 2.8872 2.1727 2.2537 2.4043 1.5406 1.5877 1.5942 1.3357 2.0699 2.1689 1.4551 2.1597 2.3748 1.5747 1.4479 1.8055 1.3301 2.1375 1.3763 1.4281 1.4541 2.0793 1.4923 1.3562 1.4583 1.3843 1.4227 1.4897 1.4762 1.8604 2.2770 1.2460 1.6099 2.2306 1.0909 1.2949 1.1478 1.1856 1.2580 1.6988 1.1748 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