Gaussian 09 GINC-KIMIK2029 CBGUSER 000216776 EM64L-G09RevD.01 21-Nov-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 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19681.inp" -scrdir="/scratch/" chk=000216776.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 000216776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 18 22 5 11 15 4 6 7 9 5 8 23 10 24 11 25 26 12 27 28 13 29 30 14 16 14 31 32 33 34 13 35 36 37 38 17 20 39 40 18 41 19 42 19 43 21 44 45 46 47 48 49 1.3807 1.4471 1.4809 1.5465 1.4938 1.5401 1.584 1.5386 1.5612 1.5747 1.533 1.1169 1.523 1.1793 1.5858 1.1021 1.1046 1.5368 1.1059 1.1073 1.5385 1.1049 1.1062 1.4508 1.3852 1.5479 1.1 1.1035 1.1093 1.1051 1.5364 1.1088 1.1054 1.106 1.1057 1.3878 1.5049 1.1139 1.1159 1.4154 1.0896 1.4064 1.0907 1.3902 1.0828 1.3313 1.0934 1.0796 1.079 1.0937 1.0937 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 18 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 25 3 3 3 12 12 27 4 4 4 13 13 29 3 3 14 5 5 5 14 14 31 2 2 2 6 6 33 7 7 7 13 13 35 8 8 8 12 12 37 9 9 10 2 2 2 20 20 39 9 9 18 14 14 19 1 1 16 17 17 18 15 15 21 20 20 45 1 1 1 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 15 15 6 7 9 7 9 9 5 8 23 8 23 23 4 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 16 16 14 31 32 31 32 32 6 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 10 17 17 20 39 40 39 40 40 18 41 41 19 42 42 16 19 19 18 43 43 21 44 44 45 46 46 47 48 49 48 49 49 117.657 100.3918 116.5198 112.8515 102.8325 111.3602 103.7557 111.0831 115.4659 111.7221 95.0101 113.8611 110.8648 121.7536 111.0405 104.2456 107.6911 139.5269 91.2884 106.712 115.1965 92.8903 116.8702 109.4715 108.6511 106.8355 108.5555 105.9156 111.3775 110.7529 109.2757 109.9952 109.2467 106.0386 109.2004 109.801 112.4965 110.5759 108.7221 106.0116 122.5761 118.8068 118.5544 98.5667 115.2547 112.8137 112.6307 111.0773 106.5269 117.315 104.2713 111.0016 107.7028 108.2989 107.7793 111.8896 109.4776 109.665 109.5511 109.9436 106.1483 111.2005 110.1091 109.6787 109.9047 109.7655 106.0516 122.0897 119.5932 118.1346 109.3969 113.3998 107.7497 110.6845 108.712 106.7292 120.0371 121.6267 118.3292 121.7673 119.8531 118.3763 112.0727 125.9148 122.0109 117.9127 119.7757 122.3081 122.9465 114.9178 122.1283 123.0494 124.1496 112.8009 110.3183 110.3477 101.8643 111.8687 111.0126 111.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 22 22 18 18 18 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 23 23 23 3 3 3 5 5 5 23 23 23 2 2 2 4 4 4 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 16 16 3 3 14 14 5 5 31 31 32 32 7 7 7 35 35 35 36 36 36 9 9 10 10 2 2 39 39 40 40 9 9 41 41 14 14 42 42 1 1 16 16 15 15 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 16 19 47 48 49 4 10 24 4 10 24 6 33 34 6 33 34 20 39 40 20 39 40 5 8 23 5 8 23 5 8 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 2 10 24 2 10 24 2 10 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 33 34 2 33 34 2 33 34 13 35 36 13 35 36 13 35 36 12 37 38 12 37 38 12 37 38 10 17 10 17 18 41 18 41 9 17 9 17 9 17 8 37 38 8 37 38 8 37 38 19 42 19 42 21 44 21 44 21 44 1 19 1 19 18 43 18 43 17 43 17 43 45 46 45 46 179.6733 -0.7928 62.5545 -61.5669 -179.5085 -55.6516 157.3313 61.3581 66.5405 -80.4766 -176.4497 -10.8039 -129.7842 114.4214 -135.547 105.4726 -10.3218 69.7866 -54.2968 -172.1908 -174.806 61.1106 -56.7834 -59.8813 172.0624 54.8973 -178.9092 53.0345 -64.1307 60.7675 -67.2888 175.546 3.4123 -118.1561 126.6101 122.6333 1.065 -114.1689 -108.8348 129.5968 14.363 -51.2491 -174.0016 69.5419 -165.2262 72.0213 -44.4352 64.2595 -58.493 -174.9495 -17.1841 159.8908 94.5225 -88.4026 -137.262 39.8129 102.94 -98.7103 2.7942 -134.9322 23.4175 124.922 -11.6923 146.6574 -111.838 -55.0858 -176.4797 65.7181 -167.7954 70.8107 -46.9915 65.8519 -55.542 -173.3442 -147.2492 92.6636 -29.9965 65.5377 -54.5495 -177.2096 -51.8638 -171.951 65.3889 39.9418 157.0773 -86.6172 162.88 -79.9845 36.321 -83.3051 33.8304 150.1359 54.4064 -67.238 176.679 177.5927 55.9483 -60.1347 -66.4017 171.954 55.871 56.4966 -65.5692 178.0934 177.4192 55.3534 -60.9839 -66.5844 171.3497 55.0124 -11.9099 173.0926 171.0081 -3.9893 -174.2811 4.7376 2.9128 -178.0686 -11.7695 163.2978 110.2528 -74.6799 -130.343 44.7243 -57.5934 64.5909 -179.1396 64.0086 -173.8071 -57.5376 -179.7068 -57.5225 58.747 2.0326 -178.6437 -173.1617 6.162 -163.2714 17.6997 -37.6103 143.3609 79.3092 -99.7197 179.6924 0.1376 0.6417 -178.9131 1.0059 -179.6605 -178.3275 1.0061 178.3654 -0.9502 -2.1439 178.5404 -178.7602 1.1311 0.1997 -179.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 15702 LenP2D= 50188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.07D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00384 0.00456 0.00470 0.00535 0.00771 0.00925 0.01069 0.01187 0.01236 0.01440 0.01684 0.01837 0.01948 0.01999 0.02020 0.02051 0.02076 0.02108 0.02153 0.02170 0.02175 0.02362 0.02721 0.03000 0.03046 0.03189 0.03391 0.03798 0.03959 0.04090 0.04411 0.04599 0.04775 0.04799 0.04867 0.04935 0.05288 0.05410 0.05452 0.05522 0.05730 0.05815 0.06252 0.06426 0.06541 0.07421 0.07511 0.07731 0.07915 0.07984 0.08087 0.08121 0.08151 0.08644 0.08834 0.09564 0.09769 0.09826 0.09941 0.10003 0.10588 0.11000 0.11619 0.12038 0.12843 0.13106 0.13757 0.15111 0.15703 0.15882 0.15994 0.15999 0.15999 0.16001 0.16030 0.16046 0.16452 0.17750 0.18385 0.20037 0.21091 0.21245 0.21951 0.22437 0.22784 0.22937 0.23342 0.23780 0.24574 0.24882 0.25342 0.25633 0.26376 0.27010 0.27356 0.27479 0.27597 0.28286 0.28496 0.28994 0.29708 0.30447 0.31850 0.31961 0.32075 0.32171 0.32646 0.32750 0.32873 0.32903 0.33000 0.33023 0.33051 0.33091 0.33095 0.33121 0.33170 0.33203 0.33309 0.33464 0.33719 0.33963 0.34295 0.34390 0.34394 0.34446 0.34727 0.34953 0.35676 0.36075 0.36088 0.36459 0.39302 0.41051 0.43534 0.45715 0.46507 0.48319 0.49738 0.59686 RFO step: Lambda=-8.03959133D-08. 1 2 0.00047669 0.00000026 0.00000020 0.00000007 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.66002 2.76505 2.80965 2.92542 2.80427 2.91404 3.06604 2.93104 3.00316 2.96839 2.91632 2.09497 2.89590 2.07524 3.02006 2.09527 2.09063 2.92946 2.09279 2.09850 2.93315 2.09420 2.08837 2.76503 2.66227 2.96663 2.08818 2.09122 2.09261 2.10387 2.93069 2.09272 2.09302 2.09883 2.09277 2.66200 2.86094 2.11693 2.09791 2.67790 2.06835 2.67453 2.07352 2.66778 2.06737 2.56321 2.07839 2.07095 2.07425 2.09376 2.09362 2.07885 2.04552 1.75652 2.06394 1.95607 1.79066 1.94341 1.79244 1.95048 1.99903 1.97228 1.67301 1.99528 1.89832 2.14384 1.90797 1.83527 1.92298 2.38162 1.63340 1.89791 1.84846 1.63924 2.02712 1.89394 1.91978 1.84745 1.91442 1.85176 1.95532 1.95538 1.87114 1.93019 1.89506 1.85181 1.90284 1.92066 1.95090 1.92501 1.89603 1.86822 2.14405 2.07924 2.05826 1.71982 2.01373 1.96779 1.96566 1.90500 1.88685 2.02039 1.89542 1.90573 1.88917 1.88057 1.86680 1.94823 1.91121 1.91205 1.90689 1.91911 1.86442 1.94493 1.91041 1.92097 1.90439 1.91777 1.86350 2.13047 2.06801 2.07914 1.93792 1.97492 1.86914 1.91341 1.90198 1.86327 2.13278 2.10719 2.04315 2.14470 2.06737 2.07092 2.00786 2.17860 2.09671 2.06540 2.09197 2.12568 2.17802 2.00604 2.09913 2.12360 2.12138 2.03820 1.94466 1.94369 1.83654 1.90959 1.91372 1.91438 3.13782 -0.00919 1.07372 -1.06374 -3.13674 -0.91131 2.71761 0.98062 1.22410 -1.43017 3.11603 -0.29281 -2.42116 1.83228 -2.50209 1.65275 -0.37701 1.20917 -0.95111 -2.99944 -3.04297 1.07993 -0.96840 -1.00302 3.00903 0.96416 -3.09176 0.92029 -1.12459 1.07591 -1.19523 3.04308 -0.00710 -2.08456 2.17997 2.07672 -0.00074 -2.01940 -1.93508 2.27065 0.25199 -0.88120 -3.06228 1.19612 -2.87237 1.22974 -0.79504 1.12565 -1.05542 -3.08021 -0.32822 2.75079 1.59869 -1.60549 -2.42387 0.65514 1.76945 -1.71975 0.02371 -2.34986 0.44412 2.18758 -0.18967 2.60432 -1.93541 -0.96432 -3.07772 1.13207 -2.97398 1.19582 -0.87758 1.11643 -0.99696 -3.07036 -2.52441 1.66235 -0.51728 1.09985 -0.99658 3.10697 -0.78972 -2.88615 1.21740 0.80570 2.93737 -1.33276 2.90832 -1.24320 0.76985 -1.38409 0.74758 2.76063 0.93185 -1.18205 3.06175 3.12677 1.01287 -1.02652 -1.13132 3.03796 0.99858 0.98509 -1.12298 3.11723 3.09582 0.98775 -1.05522 -1.14483 3.03029 0.98732 -0.20431 3.05145 2.99915 -0.02827 -3.06625 0.06314 0.01583 -3.13796 -0.16500 2.86172 1.96687 -1.28960 -2.22058 0.80614 -0.99339 1.11820 -3.12738 1.12302 -3.04857 -1.01097 -3.11922 -1.00762 1.02998 0.01398 3.13406 -3.01688 0.10321 -2.25935 0.88336 -0.06435 3.07836 1.96913 -1.17135 -3.13467 0.01206 0.01870 -3.11776 0.01371 3.13779 -3.10633 0.01775 3.12050 -0.00322 -0.02676 3.13271 -3.11939 0.01819 0.02103 -3.12457 0.00003 0.00002 0.00000 0.00005 0.00005 0.00000 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00012 -0.00015 -0.00008 0.00000 0.00013 0.00025 -0.00005 0.00006 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00008 -0.00008 -0.00003 0.00008 0.00007 -0.00005 -0.00002 0.00002 -0.00002 0.00000 -0.00008 0.00015 -0.00006 -0.00001 -0.00007 0.00008 -0.00015 0.00011 0.00004 0.00001 -0.00007 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00005 0.00031 0.00064 0.00016 -0.00015 0.00018 -0.00030 -0.00060 -0.00040 -0.00057 -0.00029 -0.00009 -0.00026 0.00016 0.00030 0.00016 -0.00039 -0.00025 -0.00039 -0.00017 -0.00013 -0.00031 0.00001 0.00006 -0.00013 -0.00009 -0.00005 -0.00023 -0.00014 -0.00003 -0.00023 -0.00037 -0.00026 -0.00046 -0.00032 -0.00021 -0.00041 -0.00019 -0.00019 -0.00021 0.00005 0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00008 0.00017 -0.00008 0.00017 -0.00008 0.00017 0.00031 0.00005 0.00023 0.00031 0.00004 0.00022 0.00043 0.00017 0.00035 0.00004 -0.00003 -0.00007 0.00016 0.00009 0.00005 0.00012 0.00005 0.00001 -0.00001 0.00000 -0.00005 0.00031 0.00032 0.00028 0.00043 0.00045 0.00040 0.00069 0.00042 0.00078 0.00071 0.00044 0.00080 0.00068 0.00040 0.00077 0.00025 0.00023 0.00018 0.00020 0.00018 0.00014 0.00028 0.00026 0.00022 -0.00008 -0.00002 -0.00008 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00029 0.00012 0.00005 -0.00013 -0.00011 -0.00010 0.00012 0.00013 -0.00034 -0.00017 -0.00031 -0.00014 -0.00034 -0.00016 -0.00009 -0.00014 -0.00013 -0.00003 -0.00009 -0.00008 0.00000 -0.00006 -0.00005 0.00006 0.00005 -0.00010 -0.00012 -0.00129 -0.00141 -0.00139 -0.00152 -0.00135 -0.00147 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00003 -0.00012 -0.00021 0.00001 -0.00008 2.66007 2.76512 2.80974 2.92572 2.80447 2.91402 3.06570 2.93110 3.00308 2.96842 2.91626 2.09498 2.89590 2.07546 3.02026 2.09527 2.09063 2.92941 2.09277 2.09852 2.93318 2.09418 2.08837 2.76500 2.66223 2.96652 2.08818 2.09122 2.09257 2.10380 2.93071 2.09272 2.09302 2.09882 2.09276 2.66199 2.86098 2.11691 2.09789 2.67788 2.06836 2.67450 2.07353 2.66783 2.06733 2.56319 2.07838 2.07091 2.07422 2.09374 2.09360 2.07885 2.04570 1.75623 2.06392 1.95589 1.79056 1.94329 1.79263 1.95042 1.99907 1.97232 1.67287 1.99536 1.89827 2.14385 1.90790 1.83540 1.92299 2.38152 1.63355 1.89788 1.84826 1.63948 2.02701 1.89407 1.91990 1.84734 1.91435 1.85182 1.95529 1.95534 1.87112 1.93023 1.89507 1.85185 1.90283 1.92069 1.95089 1.92505 1.89595 1.86824 2.14400 2.07934 2.05823 1.71982 2.01377 1.96780 1.96563 1.90497 1.88686 2.02028 1.89527 1.90564 1.88917 1.88070 1.86705 1.94818 1.91127 1.91202 1.90690 1.91911 1.86445 1.94491 1.91039 1.92103 1.90436 1.91775 1.86352 2.13045 2.06801 2.07918 1.93790 1.97490 1.86921 1.91334 1.90195 1.86335 2.13285 2.10714 2.04313 2.14472 2.06735 2.07092 2.00778 2.17875 2.09665 2.06539 2.09190 2.12576 2.17787 2.00614 2.09917 2.12360 2.12131 2.03827 1.94463 1.94367 1.83655 1.90959 1.91375 1.91439 3.13779 -0.00920 1.07366 -1.06378 -3.13679 -0.91100 2.71825 0.98077 1.22395 -1.42998 3.11573 -0.29341 -2.42156 1.83171 -2.50238 1.65265 -0.37727 1.20933 -0.95081 -2.99928 -3.04336 1.07968 -0.96879 -1.00319 3.00890 0.96385 -3.09175 0.92034 -1.12471 1.07581 -1.19528 3.04285 -0.00724 -2.08459 2.17975 2.07635 -0.00100 -2.01985 -1.93540 2.27044 0.25159 -0.88139 -3.06247 1.19592 -2.87232 1.22979 -0.79501 1.12565 -1.05542 -3.08023 -0.32830 2.75096 1.59861 -1.60532 -2.42395 0.65531 1.76977 -1.71970 0.02394 -2.34956 0.44416 2.18780 -0.18923 2.60449 -1.93506 -0.96428 -3.07774 1.13200 -2.97382 1.19591 -0.87754 1.11655 -0.99691 -3.07035 -2.52442 1.66235 -0.51733 1.10015 -0.99626 3.10724 -0.78928 -2.88569 1.21781 0.80639 2.93779 -1.33198 2.90903 -1.24276 0.77065 -1.38341 0.74798 2.76139 0.93210 -1.18183 3.06193 3.12697 1.01305 -1.02638 -1.13104 3.03823 0.99880 0.98501 -1.12301 3.11715 3.09581 0.98779 -1.05523 -1.14484 3.03033 0.98731 -0.20402 3.05157 2.99920 -0.02840 -3.06637 0.06304 0.01595 -3.13783 -0.16534 2.86155 1.96656 -1.28973 -2.22091 0.80598 -0.99348 1.11806 -3.12752 1.12298 -3.04866 -1.01105 -3.11922 -1.00768 1.02993 0.01404 3.13411 -3.01698 0.10309 -2.26064 0.88194 -0.06574 3.07684 1.96778 -1.17283 -3.13469 0.01202 0.01866 -3.11781 0.01372 3.13775 -3.10630 0.01772 3.12046 -0.00320 -0.02678 3.13274 -3.11951 0.01798 0.02104 -3.12465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.004518 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444766e-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 R51 R52 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 18 22 5 11 15 4 6 7 9 5 8 23 10 24 11 25 26 12 27 28 13 29 30 14 16 14 31 32 33 34 13 35 36 37 38 17 20 39 40 18 41 19 42 19 43 21 44 45 46 47 48 49 1.4076 1.4632 1.4868 1.5481 1.484 1.542 1.6225 1.551 1.5892 1.5708 1.5432 1.1086 1.5324 1.0982 1.5981 1.1088 1.1063 1.5502 1.1075 1.1105 1.5522 1.1082 1.1051 1.4632 1.4088 1.5699 1.105 1.1066 1.1074 1.1133 1.5509 1.1074 1.1076 1.1107 1.1074 1.4087 1.5139 1.1202 1.1102 1.4171 1.0945 1.4153 1.0973 1.4117 1.094 1.3564 1.0998 1.0959 1.0976 1.108 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 18 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 25 3 3 3 12 12 27 4 4 4 13 13 29 3 3 14 5 5 5 14 14 31 2 2 2 6 6 33 7 7 7 13 13 35 8 8 8 12 12 37 9 9 10 2 2 2 20 20 39 9 9 18 14 14 19 1 1 16 17 17 18 15 15 21 20 20 45 1 1 1 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 15 15 6 7 9 7 9 9 5 8 23 8 23 23 4 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 16 16 14 31 32 31 32 32 6 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 10 17 17 20 39 40 39 40 40 18 41 41 19 42 42 16 19 19 18 43 43 21 44 44 45 46 46 47 48 49 48 49 49 117.1996 100.6413 118.2551 112.0745 102.5973 111.3493 102.6995 111.7541 114.536 113.0033 95.8564 114.3212 108.7655 122.8332 109.3187 105.1529 110.1785 136.4567 93.5869 108.7422 105.9088 93.9217 116.1452 108.5147 109.9955 105.8511 109.6883 106.0983 112.0315 112.0348 107.2083 110.5919 108.579 106.1008 109.0244 110.0456 111.7785 110.2949 108.6344 107.0408 122.8451 119.1318 117.9299 98.5382 115.3782 112.7463 112.624 109.1486 108.1087 115.76 108.5997 109.1901 108.2413 107.7485 106.9598 111.6256 109.5042 109.5525 109.2569 109.9572 106.8235 111.4364 109.4584 110.0636 109.1133 109.8801 106.7705 122.0672 118.4881 119.1262 111.0346 113.1548 107.0936 109.6305 108.9755 106.7575 122.1993 120.7332 117.0641 122.8823 118.4515 118.6551 115.0419 124.8246 120.1328 118.3384 119.8612 121.7925 124.7914 114.9375 120.2711 121.6732 121.546 116.7805 111.4206 111.3652 105.2262 109.4112 109.6483 109.6857 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 22 22 18 18 18 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 23 23 23 3 3 3 5 5 5 23 23 23 2 2 2 4 4 4 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 16 16 3 3 14 14 5 5 31 31 32 32 7 7 7 35 35 35 36 36 36 9 9 10 10 2 2 39 39 40 40 9 9 41 41 14 14 42 42 1 1 16 16 15 15 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 18 18 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 16 19 47 48 49 4 10 24 4 10 24 6 33 34 6 33 34 20 39 40 20 39 40 5 8 23 5 8 23 5 8 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 2 10 24 2 10 24 2 10 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 33 34 2 33 34 2 33 34 13 35 36 13 35 36 13 35 36 12 37 38 12 37 38 12 37 38 10 17 10 17 18 41 18 41 9 17 9 17 9 17 8 37 38 8 37 38 8 37 38 19 42 19 42 21 44 21 44 21 44 1 19 1 19 18 43 18 43 17 43 17 43 45 46 45 179.7838 -0.5263 61.5197 -60.9479 -179.7219 -52.2144 155.7074 56.1852 70.1358 -81.9424 178.5353 -16.7768 -138.722 104.9818 -143.3594 94.6954 -21.6008 69.2803 -54.4948 -171.8554 -174.3494 61.8755 -55.485 -57.4685 172.4047 55.2422 -177.1447 52.7285 -64.434 61.6449 -68.4819 174.3556 -0.4067 -119.4365 124.9031 118.9873 -0.0424 -115.7028 -110.8717 130.0986 14.4382 -50.4892 -175.4556 68.5329 -164.5746 70.459 -45.5525 64.495 -60.4714 -176.4829 -18.8054 157.6089 91.598 -91.9877 -138.8776 37.5366 101.3822 -98.5344 1.3586 -134.6372 25.4461 125.3391 -10.867 149.2163 -110.8907 -55.2517 -176.3402 64.8628 -170.3962 68.5153 -50.2817 63.9667 -57.1218 -175.9188 -144.6378 95.2457 -29.6382 63.0165 -57.1 178.0161 -45.2475 -165.364 69.7522 46.1632 168.2992 -76.3618 166.6342 -71.2298 44.1093 -79.3027 42.8333 158.1724 53.391 -67.7265 175.4253 179.1506 58.0331 -58.8151 -64.8199 174.0625 57.2143 56.4413 -64.3423 178.6041 177.3774 56.5939 -60.4597 -65.5938 173.6226 56.5691 -11.7061 174.8352 171.8389 -1.6198 -175.6833 3.6179 0.9072 -179.7916 -9.4537 163.9646 112.6933 -73.8884 -127.2296 46.1887 -56.9171 64.0684 -179.1858 64.3442 -174.6704 -57.9245 -178.718 -57.7325 59.0133 0.8008 179.5684 -172.8543 5.9133 -129.4513 50.6125 -3.687 176.3768 112.8226 -67.1135 -179.6033 0.691 1.0712 -178.6344 0.7855 179.7819 -177.9797 1.0167 178.7918 -0.1842 -1.5331 179.4909 -178.728 1.0422 1.205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 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0.27797 0.51739 0.25061 0.51630 0.24413 0.51817 0.28036 0.51522 0.27575 0.51646 0.27957 0.51522 0.25353 0.51777 0.24011 0.51310 0.25137 0.51464 0.25897 0.51782 0.28494 0.51311 0.26769 0.51634 0.29237 0.51591 0.29466 0.51592 0.28181 0.51326 0.29655 0.50980 0.26528 0.51564 0.22131 0.52026 0.23885 0.52019 0.23267 0.51399 0.25312 0.52065 0.25810 0.52132 0.25786 0.51742 0.26207 0.51710 0.26112 0.51465 0.24322 1.3358 -0.2208 0.6878 1.5186 -121.2872 -129.7916 -133.7200 11.4622 1.5525 5.2613 6.9791 -1.5253 -5.4537 11.4622 1.5525 5.2613 132.0523 16.4467 -12.6954 17.2399 22.4142 18.1793 2.0733 0.1823 6.2019 -4.7653 -5779.7304 -1878.5261 -1196.3142 353.0581 3.2665 60.0596 13.3420 38.8362 -20.9579 -1371.7660 -1275.7219 -513.2199 39.3844 -1.8509 20.2124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.405237 0.000000 4.959504 3.188698 0.000000 6.084608 2.507832 1.542043 0.000000 6.214202 1.486801 2.310764 1.570803 0.000000 5.777336 2.664778 1.622480 2.470156 2.552588 0.000000 5.106564 4.535174 1.551040 2.554425 3.765224 2.627459 0.000000 6.247923 3.834158 2.592245 1.543249 2.734547 3.912511 3.020621 0.000000 3.704824 3.851342 1.589202 2.445595 2.598761 2.701756 2.618738 3.027788 0.000000 5.816087 2.803934 3.170268 2.522441 1.532447 3.801158 4.554463 2.966241 2.654139 0.000000 7.192502 1.548068 2.733439 2.663964 2.336052 1.598148 3.815172 4.183637 3.813932 3.830359 0.000000 5.301199 5.374641 2.571523 2.959534 4.371221 3.998102 1.550202 2.563944 3.158605 4.811558 4.982997 0.000000 6.410534 4.966138 2.997119 2.520404 4.016168 4.382089 2.565211 1.552154 3.688537 4.422013 4.902051 1.550852 0.000000 4.254415 3.759897 2.681199 2.771499 2.351010 3.623993 3.889378 3.101737 1.463188 1.569872 4.279840 4.128563 4.215322 0.000000 8.717063 1.483956 4.247944 3.167314 2.549836 3.870523 5.382946 4.166929 5.061557 3.650611 2.515019 6.014722 5.265853 4.864945 0.000000 2.382891 5.157900 2.586539 3.746177 3.984726 3.537554 3.011220 4.142985 1.408812 3.916439 4.912595 3.484993 4.447570 2.461039 6.425909 0.000000 3.755286 5.034605 3.948466 4.149837 3.682518 4.872598 4.979235 4.227386 2.468099 2.569361 5.606070 5.047368 5.245298 1.408671 6.130659 2.795193 0.000000 1.407622 6.150276 3.913323 4.871062 4.894980 4.828583 4.366998 5.058685 2.473965 4.413210 6.111657 4.575752 5.460426 2.850876 7.428564 1.417082 2.427526 0.000000 2.498798 6.114756 4.462379 5.044116 4.789153 5.399107 5.204004 5.098949 2.876667 3.895936 6.421958 5.261652 5.808750 2.480370 7.315814 2.451461 1.415300 1.411728 0.000000 9.271965 2.471220 5.243305 4.017758 3.140371 5.082129 6.478357 4.682605 5.718693 3.647692 3.859667 6.903968 5.995164 5.132090 1.513945 7.111394 6.198848 7.907805 7.523825 0.000000 9.909631 3.615981 5.945387 4.530822 3.950969 6.066856 7.041233 4.771289 6.382619 4.181170 4.953533 7.190622 6.050209 5.691054 2.544648 7.784116 6.676281 8.522472 8.045071 1.356390 0.000000 1.463204 8.538535 6.301905 7.307698 7.308243 7.121891 6.519472 7.358845 4.921397 6.679272 8.468136 6.582027 7.599852 5.157841 9.845322 3.721024 4.299299 2.450562 2.886172 10.250405 10.839034 0.000000 7.027541 2.485756 2.169520 1.108613 2.201963 2.605348 2.819216 2.122515 3.434816 3.422532 2.383107 3.321555 2.718609 3.857848 2.763851 4.660701 5.247873 5.877672 6.132784 3.874397 4.376609 8.307070 0.000000 5.525805 1.902855 2.084895 2.149204 1.098172 2.010223 3.633728 3.423070 2.125325 1.945398 2.247376 4.499867 4.517244 2.145560 3.297400 3.357694 3.394703 4.273655 4.306400 3.981145 4.936262 6.641617 2.830031 0.000000 6.163696 3.549582 2.237034 3.203996 3.590320 1.108769 2.578957 4.529203 3.477661 4.869199 2.179779 4.090784 4.655822 4.595323 4.568435 4.047176 5.804875 5.405648 6.175350 5.913701 6.874459 7.572815 3.083918 3.118323 0.000000 5.321877 3.078747 2.254761 3.255469 2.928430 1.106316 3.330024 4.650973 2.709108 3.915335 2.229202 4.695423 5.226638 3.557821 4.466690 3.307678 4.609941 4.438672 5.008614 5.527727 6.610137 6.597590 3.597383 2.017799 1.770189 0.000000 4.564602 5.278225 2.218346 3.527946 4.528789 2.980554 1.107459 4.030225 2.899818 5.238939 4.409652 2.199366 3.528245 4.326166 6.269507 2.780432 5.232863 4.097038 5.174484 7.389217 8.036853 6.014142 3.846815 4.159813 2.726627 3.405096 0.000000 6.156094 4.550333 2.158246 2.833928 4.104625 2.704112 1.110480 3.430775 3.551867 5.152871 3.615313 2.175604 2.832590 4.747088 5.205677 4.056853 5.943510 5.441078 6.262895 6.453537 7.023088 7.587229 2.647008 4.079424 2.332441 3.606949 1.772499 0.000000 7.266058 3.966340 3.538728 2.186816 3.085257 4.648325 4.020337 1.108204 4.003230 3.249105 4.568485 3.525431 2.197849 3.808878 3.914199 5.189387 4.882076 6.031910 5.905751 4.200933 4.014452 8.311756 2.432339 4.000157 5.287020 5.426284 5.073003 4.250223 0.000000 5.595374 4.331096 2.915855 2.206452 2.988626 4.365079 3.437568 1.105118 2.735216 2.666428 4.814355 2.835895 2.174086 2.512543 4.835992 3.720919 3.385197 4.376165 4.239804 5.139306 5.205026 6.573170 3.069242 3.531125 5.084972 4.893935 4.275458 4.112799 1.779664 0.000000 6.396364 3.426726 3.781672 2.810701 2.240759 4.626690 4.974853 2.709012 3.352083 1.105019 4.555243 4.913624 4.233205 2.240583 3.887064 4.579720 3.007261 4.998445 4.364498 3.628547 3.788474 7.186602 3.634243 2.940237 5.637080 4.895963 5.770590 5.546418 2.694643 2.317011 0.000000 6.195889 3.082731 4.040817 3.516394 2.210074 4.374340 5.505221 4.062668 3.397239 1.106628 4.255558 5.871106 5.527779 2.197461 3.938030 4.520329 2.771750 4.818207 4.112780 3.671862 4.311142 6.915744 4.324633 2.368745 5.480557 4.269374 6.102081 6.092039 4.252006 3.729819 1.790493 0.000000 7.711035 2.171709 3.647111 3.751771 3.205611 2.210939 4.686376 5.280187 4.590690 4.598237 1.107364 5.971074 5.988085 5.040771 3.045549 5.560129 6.273665 6.704283 7.032575 4.314684 5.538471 8.958643 3.474519 2.911734 2.563914 2.440318 5.116191 4.442397 5.648996 5.864449 5.410367 4.813069 0.000000 7.874432 2.183812 3.090783 2.810884 2.970686 2.208694 3.812213 4.176213 4.442938 4.501214 1.113321 4.887353 4.664416 4.997821 2.533226 5.538555 6.381324 6.823823 7.199961 4.030949 4.959643 9.205556 2.094528 3.152280 2.378480 3.097932 4.516273 3.318756 4.447343 5.007831 5.038635 5.061250 1.784652 0.000000 4.448891 5.771249 2.877145 3.378036 4.567529 4.424601 2.185370 2.835391 2.861690 4.677042 5.531474 1.107417 2.182740 3.726175 6.540316 2.914119 4.382592 3.763704 4.423690 7.279577 7.553430 5.637898 4.016218 4.597925 4.664586 4.914632 2.520333 3.090856 3.848657 2.658937 4.767314 5.690444 6.497807 5.623217 0.000000 5.841253 6.327010 3.523028 3.962015 5.421999 4.786294 2.186115 3.522708 4.174321 5.916831 5.790653 1.107580 2.191902 5.209521 6.892642 4.287887 6.060216 5.330677 6.137705 7.848069 8.091322 7.109054 4.138123 5.533642 4.657801 5.505160 2.526143 2.486307 4.365081 3.837815 5.987619 6.978019 6.736427 5.563129 1.778510 0.000000 7.308826 4.978626 3.377185 2.789924 4.329768 4.465337 2.834558 2.188897 4.419684 5.019935 4.768511 2.183273 1.110652 5.017793 5.064349 5.244265 6.168486 6.378227 6.785922 5.935149 5.977456 8.563397 2.522088 4.895420 4.572299 5.448184 3.841291 2.649266 2.509678 3.090261 4.856841 6.100193 5.826397 4.286304 3.094562 2.504875 0.000000 6.806059 5.908034 4.015029 3.489263 4.886623 5.463480 3.522281 2.194317 4.459240 5.045484 5.969672 2.190813 1.107448 4.818202 6.105661 5.092261 5.656925 5.918280 6.170285 6.666997 6.527870 7.876735 3.726218 5.440716 5.747665 6.264917 4.366531 3.832926 2.542103 2.490086 4.659052 6.140676 7.064549 5.723543 2.505511 2.523348 1.780390 0.000000 8.838473 2.182749 4.129871 2.881744 2.849064 4.008919 5.010216 3.648350 5.134291 3.973585 2.829677 5.470585 4.559990 5.075218 1.120231 6.492253 6.398860 7.574179 7.546031 2.164827 2.665793 10.020723 2.210831 3.724033 4.565706 4.817174 5.993192 4.719602 3.278379 4.492426 4.017568 4.509117 3.571840 2.456157 6.110997 6.259125 4.205912 5.354140 0.000000 9.466672 2.098350 4.939404 4.050553 3.451570 4.237373 6.004902 5.157601 5.866971 4.638293 2.679710 6.790526 6.124190 5.787694 1.110168 7.174184 7.054559 8.227932 8.190780 2.148844 3.204169 10.628856 3.493522 3.995578 4.771966 4.789516 6.823233 5.681632 4.934446 5.880578 4.963583 4.815694 2.843514 2.568762 7.393444 7.601114 5.796051 7.009529 1.790120 0.000000 2.528915 5.643865 2.779008 4.170592 4.626626 3.567973 2.719935 4.630272 2.181460 4.824278 5.102591 3.370207 4.613410 3.468411 6.901191 1.094526 3.888838 2.148838 3.421152 7.759707 8.471763 3.989029 4.914761 3.967337 3.772927 3.384789 2.110032 3.695665 5.724248 4.385330 5.492550 5.471794 5.693066 5.618932 2.936827 3.952972 5.291904 5.295463 6.893020 7.557057 0.000000 4.654919 5.392824 4.834198 4.773397 4.112541 5.690126 5.940527 4.745670 3.461097 2.728612 6.205603 5.924013 5.912630 2.158959 6.354860 3.892307 1.097261 3.418010 2.167129 6.157663 6.526179 4.955640 5.843101 3.981319 6.687532 5.430443 6.277220 6.859853 5.197210 3.859596 2.945041 2.629715 6.844523 6.993638 5.272365 6.952533 6.826842 6.231965 6.691035 7.302405 4.985883 0.000000 2.801049 7.086179 5.556033 6.093246 5.774752 6.466405 6.257595 6.055108 3.970528 4.744082 7.462973 6.227770 6.760450 3.459598 8.266224 3.454427 2.177560 2.194808 1.094005 8.357114 8.828759 2.595701 7.190697 5.307840 7.240623 6.017000 6.179677 7.329909 6.802052 5.121612 5.120831 4.814135 8.035081 8.267157 5.316629 7.054420 7.773903 7.020040 8.530819 9.149432 4.333383 2.486279 0.000000 9.341878 2.731592 5.682660 4.636605 3.449079 5.375786 7.049767 5.410957 5.961619 3.763758 4.174290 7.579086 6.799961 5.251754 2.214899 7.301444 6.179466 7.983130 7.504958 1.099838 2.133882 10.237408 4.641687 4.079275 6.273582 5.613284 7.871365 7.106764 5.040998 5.721304 3.903322 3.461426 4.423364 4.570900 7.860110 8.573183 6.834257 7.495861 3.122435 2.598404 8.006405 6.038887 8.268276 0.000000 10.485699 4.500576 6.836568 5.438002 4.743980 7.002468 7.978718 5.556054 7.099171 4.687066 5.922160 8.054768 6.889845 6.232667 3.542599 8.475893 7.049983 9.081732 8.454561 2.145179 1.095897 11.309013 5.396118 5.687079 7.864321 7.459313 8.960756 8.033044 4.758576 5.838741 4.190542 4.638320 6.452371 6.010243 8.325529 8.978191 6.898454 7.270005 3.759361 4.128300 9.242184 6.731956 9.141063 2.486374 0.000000 10.041493 3.970946 5.881169 4.378679 4.190895 6.152314 6.776141 4.398382 6.471128 4.530495 5.112103 6.776957 5.501861 5.920593 2.811476 7.863334 6.975819 8.680721 8.298197 2.145340 1.097645 11.028310 4.082132 5.252562 6.858722 6.845115 7.831056 6.676924 3.501514 4.965339 4.017458 4.896732 5.821818 4.909234 7.226283 7.588456 5.315693 5.898181 2.466746 3.497076 8.479930 6.916567 9.123065 3.119254 1.868103 0.000000 2.133710 8.817896 6.585997 7.422024 7.487795 7.594147 6.776375 7.250665 5.161768 6.702673 8.879961 6.593266 7.487689 5.219887 10.036629 4.093189 4.234383 2.775997 2.872155 10.337847 10.796885 1.107970 8.456884 6.958683 8.104470 7.179538 6.391841 7.875767 8.140308 6.364561 7.048636 6.980053 9.468548 9.572869 5.561082 7.114181 8.516197 7.617397 10.151733 10.898152 4.488083 4.762689 2.383243 10.368395 11.209081 10.943269 0.000000 2.132971 8.496057 6.605495 7.566306 7.334023 7.263103 7.045829 7.745402 5.151867 6.630243 8.514630 7.245988 8.173886 5.199350 9.840239 4.087457 4.218528 2.771047 2.870329 10.160023 10.808118 1.107898 8.586175 6.605590 7.799492 6.611819 6.588143 8.097069 8.652565 6.948764 7.208651 6.688431 8.912832 9.349666 6.347154 7.875736 9.125371 8.517670 10.135475 10.591239 4.490813 4.736978 2.390489 10.028661 11.218095 11.105582 1.808579 0.000000 2.048568 9.394484 7.003209 8.119081 8.206473 7.765838 7.048745 8.187449 5.739217 7.680918 9.191886 7.132021 8.278885 6.138224 10.723613 4.431277 5.365302 3.330241 3.959725 11.211238 11.827623 1.100082 9.070023 7.498735 8.092343 7.229057 6.405682 8.078888 9.180346 7.453913 8.209011 7.945892 9.643475 9.896807 6.212196 7.525902 9.207636 8.544950 10.872359 11.469664 4.456670 6.052114 3.689315 11.215151 12.334941 11.987452 1.804841 1.805196 0.000000 0.4900391 0.1841099 0.1666743 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= 264 264 264 265 265 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 15666 LenP2D= 49998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.40D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.527527658779 -906.648228252560 -0.120700593781 -906.890350424027 -0.242122171467 -906.893189169297 -0.002838745270 -906.917300248924 -0.024111079627 -906.918343234186 -0.001042985263 -906.918371553184 -0.000028318998 -906.918384372820 -0.000012819636 -906.918164832458 0.000219540362 -906.918165002161 -0.000000169703 -906.918165585116 -0.000000582955 -906.918165858906 -0.000000273790 -906.918165900366 -0.000000041461 -906.918165901366 -0.000000001000 -906.918165901577 -0.000000000211 -906.918165901607 -0.000000000029 -906.918165901582 0.000000000025 -906.918165902 17 9.028950561553e+02 -5.932926298965e+03 2.210926249058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25536182e-01 -8.68554199e-02 2.70587337e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 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 1 1 0.008179077 -0.006128308 -0.005178428 -0.013570241 -0.001008543 0.005920909 -0.008513635 -0.007588139 0.002727086 0.007845477 0.003146093 -0.006255608 0.011604770 0.006201332 -0.022303336 0.003345533 0.009479839 -0.006818123 0.005205823 -0.003451957 -0.001836905 -0.000641256 0.004662873 0.005818451 -0.012256292 0.000545032 -0.001302143 -0.010939378 0.007549919 0.002590962 -0.002973061 0.008005992 -0.008976490 0.006431729 -0.005033417 0.002259115 -0.000809915 -0.002052829 0.006322442 -0.009122327 -0.000003658 0.003157044 0.003658311 0.002623680 -0.015235984 0.005396648 0.005994270 0.003506530 0.007005355 0.005269204 0.003177197 -0.002855916 -0.014913023 -0.010650654 0.000538850 0.006046058 0.004851943 0.011863148 -0.003552607 -0.010574610 -0.013825269 0.006328630 0.017636041 0.003020945 -0.010637577 -0.007518998 0.005421896 0.004244784 -0.003866369 -0.013329032 -0.022061219 0.026485893 -0.000916003 -0.003374612 -0.001405102 0.000746462 -0.000231505 -0.002113391 0.000230926 -0.002243986 -0.001161349 -0.002163770 0.000549388 -0.000232945 -0.002245613 -0.000208556 0.001337383 0.000395151 -0.001779819 -0.001184170 -0.001366031 -0.001052459 0.003455732 0.003067663 0.002597393 -0.002079925 -0.000360126 -0.005871872 -0.001919500 -0.003344969 -0.000760351 0.002819897 -0.001040257 0.000099786 0.000102092 0.000271943 -0.001725847 0.000170052 -0.001955744 -0.001388316 -0.002024249 0.000372090 -0.000363279 0.001361867 -0.000778213 -0.001857368 0.001347255 0.003752176 -0.000673541 0.001577157 0.002436661 -0.001213770 -0.000412258 -0.002412975 0.003266127 0.001394147 0.006223930 0.004102227 0.001949701 0.000187778 0.003794372 -0.000518470 -0.000756039 0.012020713 0.004591960 -0.003958625 -0.013943800 -0.000798474 0.003727019 0.003105956 0.008228692 0.002470447 0.009095978 -0.000663456 0.006734882 0.004390713 0.002241385 0.026485893 0.006573766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.936520747165 -906.936569767968 -0.000049020803 -906.936569202189 0.000000565779 -906.936405747136 0.000163455053 -906.936406169956 -0.000000422820 -906.936406077582 0.000000092374 -906.936406537522 -0.000000459941 -906.936406540993 -0.000000003471 -906.936406541591 -0.000000000598 -906.936406541710 -0.000000000119 -906.936406541680 0.000000000030 -906.936406542 11 9.021373354055e+02 -5.899362161446e+03 2.194601555241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 V V V V -18.786318 -13.984321 -9.955883 -9.947225 -9.919688 -9.915093 -9.914374 -9.910741 -9.905307 -9.903088 -9.900055 -9.899287 -9.899174 -9.898086 -9.893777 -9.891330 -9.889176 -9.884689 -9.882814 -9.882350 -9.880920 -9.877905 -0.961223 -0.837292 -0.781609 -0.749581 -0.715154 -0.702986 -0.689221 -0.672389 -0.662275 -0.645233 -0.635032 -0.617589 -0.591949 -0.569662 -0.547996 -0.541774 -0.515443 -0.513799 -0.496819 -0.486901 -0.477139 -0.452627 -0.434567 -0.421927 -0.418941 -0.408272 -0.407828 -0.404869 -0.400216 -0.389131 -0.383975 -0.379569 -0.374012 -0.365326 -0.362972 -0.353519 -0.351246 -0.341903 -0.332590 -0.325929 -0.321946 -0.316786 -0.314369 -0.305489 -0.300727 -0.296483 -0.288374 -0.286997 -0.276547 -0.274369 -0.267730 -0.261986 -0.254472 -0.249436 -0.231723 -0.222553 -0.211214 -0.181978 -0.153784 -0.031759 -0.023061 -0.020899 0.048254 0.063521 0.082064 0.082702 0.091862 0.092607 0.096674 0.101887 0.105936 0.109721 0.115907 0.119291 0.124250 0.130195 0.134637 0.136790 0.139685 0.148670 0.151412 0.152924 0.155538 0.157010 0.165038 0.165521 0.170850 0.174232 0.175208 0.179328 0.181377 0.186608 0.192300 0.194031 0.195968 0.201689 0.202614 0.210480 0.220461 0.223070 0.226295 0.230256 0.234096 0.236876 0.243017 0.246800 0.252954 0.263929 0.269775 0.273803 0.278191 0.290140 0.293703 0.303103 0.304918 0.310135 0.311084 0.316211 0.318931 0.325504 0.325700 0.330862 0.338370 0.346345 0.348982 0.358373 0.361639 0.367336 0.375345 0.380373 0.387063 0.389355 0.397310 0.402520 0.408004 0.416463 0.423909 0.425311 0.431125 0.434884 0.438594 0.441706 0.446367 0.461829 0.469101 0.473911 0.488047 0.497062 0.504690 0.514153 0.519968 0.523667 0.538013 0.541937 0.547649 0.566850 0.574772 0.586187 0.591332 0.605271 0.607859 0.620978 0.622911 0.643052 0.648218 0.661123 0.676423 0.700154 0.722725 0.745202 0.751505 0.766294 0.773587 0.785166 0.804624 0.809700 0.827023 0.849679 0.855038 0.868323 0.873399 0.887292 0.907627 0.918975 0.934551 0.950020 0.955472 0.978376 0.985108 0.993456 0.994561 1.010433 1.021186 1.032050 1.049135 1.052472 1.060892 1.068767 1.082581 1.107832 1.113608 1.121531 1.124968 1.128394 1.140233 1.154452 1.163125 1.171140 1.179519 1.193336 1.202799 1.211682 1.213609 1.222937 1.246084 1.270265 1.289255 1.322278 1.341887 1.390873 1.399014 1.422692 1.435468 1.452954 1.487080 1.497480 1.547248 1.603998 1.680694 1.802309 22.359232 22.425096 22.515957 22.522321 22.571589 22.579942 22.601712 22.615809 22.630788 22.654909 22.665045 22.686316 22.693480 22.702420 22.709905 22.720776 22.741157 22.760609 22.788866 22.809080 31.616628 41.567414 29.116525 22.048742 15.956213 15.958331 15.959436 15.957473 15.958923 15.955644 15.955389 15.955015 15.956464 15.954224 15.958138 15.954138 15.956365 15.952460 15.957014 15.956915 15.958410 15.955625 15.958057 15.956873 2.537385 1.567212 1.461205 1.456324 1.413597 1.451930 1.494916 1.556596 1.562203 1.520703 1.506498 1.596731 1.568828 1.362399 1.378759 1.463775 1.483624 1.415009 1.359722 1.326078 1.290989 1.303329 1.203533 1.185816 0.979608 1.175139 1.283742 1.259309 1.053222 1.060491 1.137457 1.190630 1.241690 1.171765 1.237772 1.163810 1.220093 1.184896 1.319393 1.265751 1.193702 1.251212 1.309518 1.256515 1.422559 1.258742 1.258505 1.384557 1.241607 1.907521 1.277020 1.536181 1.379799 1.429935 1.414829 1.172433 1.267449 1.655333 1.742950 1.422898 1.410034 1.524625 1.886859 1.437794 1.113130 1.232910 1.346459 1.220217 1.310668 1.324036 1.207945 1.431095 1.211596 1.144040 1.163134 1.131496 1.421097 1.183812 1.221725 1.303394 1.341023 1.491222 1.236752 1.277010 1.359032 1.309198 1.181333 1.184213 1.273602 1.386258 1.342624 1.443588 1.391177 1.332534 1.546344 1.398833 1.411970 1.530572 1.418294 1.211456 1.254359 1.361133 1.270091 1.310096 1.225657 1.519678 1.285764 1.681525 1.502149 1.542011 1.511803 1.554432 1.418526 1.552937 1.341147 1.838391 1.700175 1.391041 1.676763 1.745660 1.513953 1.559910 1.682143 1.833338 1.796512 1.878895 1.749964 1.923878 1.778709 1.751428 1.796988 1.924111 2.035551 1.710941 1.860877 2.024163 2.186620 1.961841 2.001327 2.154268 2.116360 2.176321 2.309699 2.282269 2.220797 1.805581 2.169573 2.005114 2.249794 1.922821 2.011531 1.852995 2.082724 2.056488 2.006883 1.923697 2.510990 1.945870 1.977463 2.391907 2.630707 2.265166 2.257873 1.961330 2.394264 2.014073 2.102592 2.070239 2.019205 2.386690 2.003495 2.316289 2.077084 2.370235 2.669252 2.263742 2.612184 2.591334 2.591561 2.831749 2.614919 2.952300 2.646575 2.740614 2.774865 2.776245 2.877386 3.053558 2.962576 2.954249 2.928555 2.888488 2.874010 2.991578 2.503074 2.711482 2.974092 2.691254 2.867381 2.861136 2.748445 2.669235 2.699613 2.822431 2.689778 2.696243 2.835846 2.719794 2.855625 2.836963 2.810721 2.844198 2.942582 2.737544 2.732476 2.752937 2.820028 3.055607 3.123866 2.883424 2.977814 2.998656 2.856080 2.932277 3.169370 2.969601 3.168212 3.376446 4.010506 5.377690 57.409650 57.395757 57.395337 57.412956 57.410171 57.402564 57.408398 57.404286 57.411222 57.409491 57.397363 57.383681 57.394974 57.386429 57.388453 57.396644 57.400961 57.392682 57.404930 57.385289 80.068427 105.841308 9.021373354055D+02 PT6091.700S 2017-11-22T00:23:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C 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 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0.26685 0.51503 0.29586 0.51408 0.30197 0.51504 0.28406 0.51149 0.31142 0.51213 0.27102 0.51388 0.23146 0.51715 0.24963 0.51578 0.24381 0.51313 0.25924 0.51304 0.27143 0.51267 0.27274 0.51191 0.26953 0.51175 0.26886 0.51328 0.24409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C 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 H H -0.270526 -0.097750 0.219476 -0.156813 -0.039576 -0.586312 -0.548303 -0.462580 0.297902 -0.625286 -0.386612 -0.389379 -0.405413 0.294335 -0.478234 -0.596804 -0.426838 0.304242 -0.395735 -0.028131 -0.587055 -0.536564 0.222507 0.254963 0.228874 0.243067 0.200719 0.201598 0.195072 0.230031 0.234718 0.229152 0.221185 0.185885 0.219651 0.189110 0.183945 0.200904 0.177083 0.216856 0.254661 0.233228 0.240412 0.227627 0.215534 0.214584 0.218564 0.219389 0.242636 0.00000 4.00986213e-01 -2.42303565e-03 2.36749245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0192 -0.0062 0.6018 1.1836 -122.2731 -128.8006 -132.8928 10.5435 2.6970 4.9233 5.7158 -0.8118 -4.9040 10.5435 2.6970 4.9233 148.0334 19.1475 -11.3396 13.6851 37.9604 14.5112 -4.7528 -0.4382 5.1369 -1.5126 -5882.1092 -1967.7072 -1210.1175 328.9709 49.7112 23.9330 4.8236 -4.7957 -22.9521 -1345.0943 -1263.5252 -535.8874 26.0079 -6.3594 9.9335 0 -906.9364065 7.042E-9 2.081E-5 4.2495239,-0.6035474,-3.6459765,7.8388291,2.0051769,3.6603896 C01 [X(C20H27N1O1)] 0.4009862 -0.002423 0.2367492 @ -0.000002501 -0.000008498 -0.000002634 0.000011484 0.000097547 0.000017156 -0.000016618 0.000064666 -0.000041926 0.000000147 -0.000033845 0.000011034 -0.000007547 -0.000015028 0.000010722 0.000081634 -0.000030620 0.000068274 -0.000003443 -0.000028606 0.000014518 -0.000021277 0.000018262 -0.000011539 0.000010676 -0.000029813 0.000000212 -0.000004851 -0.000001596 0.000000586 -0.000027785 -0.000103822 -0.000043984 0.000009372 0.000006763 -0.000005508 -0.000004645 -0.000004619 0.000018456 -0.000005443 0.000024816 -0.000013488 -0.000053133 -0.000036976 0.000014550 -0.000000068 0.000025752 0.000010656 0.000010880 -0.000006428 -0.000007839 -0.000011367 -0.000012563 -0.000006991 -0.000013444 0.000017631 0.000014985 -0.000015494 0.000013570 -0.000026405 0.000003091 -0.000006571 0.000011278 0.000034435 0.000006748 0.000000802 -0.000003511 0.000005197 -0.000014003 0.000040431 -0.000014444 -0.000040038 -0.000006172 0.000000183 0.000000967 -0.000003134 -0.000002231 0.000001098 -0.000003434 -0.000000108 0.000009143 -0.000003866 -0.000001660 0.000005108 0.000003609 0.000003771 -0.000001789 0.000000081 -0.000001990 0.000000419 0.000006419 0.000003025 -0.000002218 -0.000000491 -0.000002856 -0.000005811 0.000004630 0.000010059 0.000013286 0.000008796 0.000013735 0.000020658 -0.000000003 0.000003814 0.000009191 -0.000002627 0.000003922 0.000006333 0.000001127 0.000006251 0.000004477 0.000002762 0.000001806 0.000001574 0.000006858 0.000006342 0.000005886 -0.000003270 0.000005041 0.000000194 -0.000001822 -0.000002385 0.000001446 -0.000004511 0.000004648 -0.000004686 -0.000018334 0.000001265 -0.000004993 0.000004030 -0.000001126 -0.000000072 0.000003767 0.000000505 -0.000016800 -0.000001737 0.000006137 -0.000019609 -0.000003301 0.000001006 -0.000005077 -0.000000205 -0.000007511 -0.000000363 -0.000000198 0.000000836 0.000002765 270.22009999999983 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000216776 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5035.inp" -scrdir="/scratch/" chk=000216776-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 000216776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000076 0.042300 0.006675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.381329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.6869044543 274 636 274 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.405237 0.000000 4.959504 3.188697 0.000000 6.084608 2.507831 1.542043 0.000000 6.214202 1.486800 2.310764 1.570802 0.000000 5.777337 2.664777 1.622480 2.470155 2.552587 0.000000 5.106564 4.535174 1.551041 2.554425 3.765224 2.627459 0.000000 6.247923 3.834157 2.592245 1.543249 2.734547 3.912510 3.020621 0.000000 3.704824 3.851341 1.589202 2.445594 2.598760 2.701756 2.618738 3.027788 0.000000 5.816088 2.803934 3.170267 2.522441 1.532447 3.801158 4.554463 2.966240 2.654139 0.000000 7.192503 1.548067 2.733438 2.663964 2.336051 1.598148 3.815172 4.183636 3.813931 3.830358 0.000000 5.301199 5.374640 2.571523 2.959534 4.371221 3.998102 1.550202 2.563944 3.158605 4.811558 4.982997 0.000000 6.410534 4.966138 2.997119 2.520405 4.016168 4.382089 2.565211 1.552154 3.688537 4.422013 4.902050 1.550851 0.000000 4.254416 3.759897 2.681199 2.771499 2.351010 3.623993 3.889378 3.101736 1.463188 1.569872 4.279840 4.128562 4.215322 0.000000 8.717064 1.483956 4.247944 3.167314 2.549836 3.870523 5.382947 4.166930 5.061558 3.650611 2.515019 6.014722 5.265854 4.864945 0.000000 2.382891 5.157899 2.586539 3.746177 3.984726 3.537554 3.011219 4.142985 1.408812 3.916439 4.912595 3.484993 4.447569 2.461039 6.425909 0.000000 3.755286 5.034605 3.948465 4.149837 3.682518 4.872598 4.979235 4.227386 2.468099 2.569362 5.606069 5.047367 5.245298 1.408671 6.130660 2.795193 0.000000 1.407622 6.150275 3.913322 4.871062 4.894979 4.828583 4.366998 5.058685 2.473965 4.413210 6.111657 4.575752 5.460425 2.850876 7.428564 1.417082 2.427526 0.000000 2.498799 6.114756 4.462379 5.044116 4.789153 5.399107 5.204004 5.098949 2.876667 3.895936 6.421958 5.261652 5.808750 2.480371 7.315814 2.451461 1.415299 1.411728 0.000000 9.271966 2.471220 5.243304 4.017758 3.140371 5.082129 6.478358 4.682605 5.718693 3.647693 3.859666 6.903968 5.995164 5.132090 1.513944 7.111395 6.198849 7.907804 7.523825 0.000000 9.909632 3.615981 5.945387 4.530822 3.950970 6.066856 7.041233 4.771289 6.382619 4.181171 4.953533 7.190622 6.050209 5.691055 2.544648 7.784116 6.676282 8.522472 8.045071 1.356390 0.000000 1.463204 8.538535 6.301906 7.307699 7.308244 7.121892 6.519472 7.358846 4.921398 6.679272 8.468137 6.582028 7.599852 5.157841 9.845323 3.721025 4.299299 2.450562 2.886173 10.250405 10.839035 0.000000 7.027541 2.485756 2.169520 1.108613 2.201963 2.605348 2.819216 2.122515 3.434816 3.422531 2.383106 3.321555 2.718609 3.857848 2.763851 4.660701 5.247873 5.877672 6.132784 3.874396 4.376608 8.307070 0.000000 5.525805 1.902855 2.084895 2.149204 1.098172 2.010224 3.633728 3.423070 2.125325 1.945398 2.247375 4.499867 4.517244 2.145560 3.297400 3.357694 3.394703 4.273655 4.306400 3.981144 4.936262 6.641617 2.830031 0.000000 6.163696 3.549581 2.237034 3.203996 3.590320 1.108769 2.578957 4.529203 3.477662 4.869199 2.179779 4.090784 4.655822 4.595323 4.568435 4.047176 5.804875 5.405648 6.175351 5.913700 6.874459 7.572816 3.083918 3.118323 0.000000 5.321877 3.078747 2.254760 3.255469 2.928429 1.106316 3.330024 4.650972 2.709108 3.915335 2.229201 4.695423 5.226637 3.557821 4.466690 3.307678 4.609941 4.438672 5.008614 5.527726 6.610137 6.597590 3.597383 2.017799 1.770189 0.000000 4.564602 5.278225 2.218347 3.527947 4.528789 2.980554 1.107459 4.030226 2.899818 5.238939 4.409653 2.199367 3.528245 4.326166 6.269507 2.780431 5.232863 4.097038 5.174484 7.389217 8.036853 6.014143 3.846815 4.159813 2.726627 3.405095 0.000000 6.156094 4.550332 2.158246 2.833928 4.104625 2.704111 1.110480 3.430775 3.551867 5.152870 3.615313 2.175604 2.832589 4.747087 5.205677 4.056852 5.943510 5.441078 6.262895 6.453536 7.023088 7.587229 2.647008 4.079424 2.332440 3.606949 1.772500 0.000000 7.266058 3.966339 3.538728 2.186816 3.085257 4.648325 4.020338 1.108204 4.003230 3.249105 4.568485 3.525431 2.197850 3.808878 3.914199 5.189388 4.882076 6.031910 5.905752 4.200933 4.014452 8.311756 2.432339 4.000157 5.287020 5.426283 5.073004 4.250224 0.000000 5.595374 4.331096 2.915856 2.206453 2.988627 4.365079 3.437569 1.105118 2.735216 2.666428 4.814355 2.835894 2.174086 2.512542 4.835993 3.720919 3.385197 4.376165 4.239804 5.139307 5.205027 6.573169 3.069242 3.531125 5.084972 4.893935 4.275459 4.112799 1.779665 0.000000 6.396365 3.426726 3.781672 2.810701 2.240759 4.626689 4.974853 2.709011 3.352082 1.105019 4.555242 4.913623 4.233205 2.240583 3.887064 4.579719 3.007261 4.998444 4.364498 3.628547 3.788474 7.186602 3.634242 2.940236 5.637079 4.895962 5.770590 5.546418 2.694642 2.317011 0.000000 6.195889 3.082730 4.040817 3.516394 2.210074 4.374340 5.505221 4.062668 3.397239 1.106629 4.255558 5.871106 5.527780 2.197461 3.938030 4.520329 2.771751 4.818207 4.112780 3.671863 4.311142 6.915744 4.324633 2.368745 5.480557 4.269373 6.102081 6.092039 4.252006 3.729819 1.790493 0.000000 7.711035 2.171709 3.647111 3.751771 3.205611 2.210940 4.686377 5.280187 4.590690 4.598237 1.107364 5.971074 5.988085 5.040772 3.045549 5.560130 6.273666 6.704283 7.032575 4.314684 5.538471 8.958643 3.474519 2.911735 2.563914 2.440319 5.116191 4.442397 5.648996 5.864450 5.410366 4.813069 0.000000 7.874432 2.183812 3.090783 2.810884 2.970686 2.208694 3.812213 4.176212 4.442938 4.501214 1.113321 4.887352 4.664416 4.997821 2.533226 5.538556 6.381324 6.823823 7.199962 4.030949 4.959643 9.205557 2.094528 3.152280 2.378480 3.097932 4.516273 3.318756 4.447343 5.007831 5.038635 5.061250 1.784653 0.000000 4.448892 5.771249 2.877145 3.378036 4.567529 4.424600 2.185370 2.835391 2.861690 4.677042 5.531475 1.107417 2.182740 3.726175 6.540317 2.914119 4.382592 3.763704 4.423690 7.279577 7.553430 5.637899 4.016218 4.597926 4.664586 4.914632 2.520333 3.090856 3.848658 2.658936 4.767314 5.690444 6.497808 5.623217 0.000000 5.841253 6.327010 3.523029 3.962016 5.421999 4.786294 2.186115 3.522709 4.174321 5.916831 5.790654 1.107581 2.191902 5.209521 6.892643 4.287887 6.060216 5.330677 6.137705 7.848069 8.091322 7.109054 4.138124 5.533643 4.657802 5.505160 2.526143 2.486308 4.365082 3.837815 5.987619 6.978019 6.736428 5.563130 1.778510 0.000000 7.308826 4.978625 3.377185 2.789924 4.329767 4.465336 2.834558 2.188897 4.419684 5.019934 4.768511 2.183272 1.110652 5.017793 5.064349 5.244264 6.168486 6.378226 6.785922 5.935149 5.977456 8.563397 2.522087 4.895420 4.572298 5.448183 3.841291 2.649266 2.509679 3.090261 4.856840 6.100193 5.826397 4.286303 3.094561 2.504875 0.000000 6.806059 5.908033 4.015029 3.489264 4.886623 5.463479 3.522281 2.194318 4.459240 5.045484 5.969672 2.190812 1.107448 4.818202 6.105662 5.092260 5.656924 5.918280 6.170286 6.666997 6.527871 7.876735 3.726218 5.440716 5.747664 6.264917 4.366532 3.832926 2.542104 2.490086 4.659052 6.140676 7.064549 5.723543 2.505510 2.523347 1.780390 0.000000 8.838474 2.182748 4.129871 2.881744 2.849064 4.008918 5.010216 3.648350 5.134291 3.973585 2.829676 5.470585 4.559991 5.075218 1.120231 6.492253 6.398860 7.574179 7.546031 2.164826 2.665793 10.020723 2.210831 3.724033 4.565706 4.817174 5.993192 4.719603 3.278379 4.492426 4.017568 4.509117 3.571840 2.456157 6.110997 6.259126 4.205912 5.354140 0.000000 9.466672 2.098350 4.939403 4.050552 3.451570 4.237373 6.004902 5.157601 5.866971 4.638293 2.679709 6.790525 6.124190 5.787694 1.110168 7.174184 7.054560 8.227932 8.190780 2.148844 3.204169 10.628856 3.493522 3.995578 4.771966 4.789515 6.823232 5.681632 4.934446 5.880579 4.963582 4.815694 2.843513 2.568762 7.393444 7.601114 5.796051 7.009528 1.790119 0.000000 2.528915 5.643864 2.779008 4.170591 4.626625 3.567973 2.719934 4.630272 2.181459 4.824277 5.102591 3.370207 4.613410 3.468410 6.901191 1.094525 3.888836 2.148837 3.421152 7.759706 8.471762 3.989030 4.914760 3.967337 3.772927 3.384789 2.110031 3.695664 5.724247 4.385329 5.492549 5.471794 5.693066 5.618932 2.936827 3.952972 5.291903 5.295462 6.893020 7.557056 0.000000 4.654920 5.392824 4.834198 4.773397 4.112541 5.690127 5.940527 4.745671 3.461097 2.728613 6.205603 5.924014 5.912631 2.158960 6.354861 3.892308 1.097262 3.418010 2.167129 6.157664 6.526180 4.955640 5.843102 3.981319 6.687532 5.430443 6.277220 6.859853 5.197210 3.859597 2.945042 2.629715 6.844524 6.993639 5.272365 6.952533 6.826842 6.231965 6.691035 7.302405 4.985883 0.000000 2.801049 7.086178 5.556033 6.093246 5.774751 6.466404 6.257595 6.055108 3.970528 4.744082 7.462972 6.227769 6.760449 3.459598 8.266224 3.454426 2.177559 2.194807 1.094005 8.357114 8.828759 2.595700 7.190697 5.307840 7.240623 6.016999 6.179677 7.329908 6.802052 5.121612 5.120831 4.814135 8.035081 8.267156 5.316629 7.054420 7.773903 7.020040 8.530819 9.149431 4.333383 2.486279 0.000000 9.341878 2.731592 5.682659 4.636605 3.449079 5.375786 7.049767 5.410957 5.961619 3.763758 4.174290 7.579086 6.799961 5.251753 2.214899 7.301444 6.179467 7.983129 7.504957 1.099838 2.133882 10.237408 4.641686 4.079274 6.273581 5.613283 7.871364 7.106763 5.040997 5.721304 3.903322 3.461426 4.423363 4.570900 7.860110 8.573184 6.834257 7.495861 3.122434 2.598404 8.006404 6.038887 8.268276 0.000000 10.485699 4.500576 6.836567 5.438002 4.743980 7.002467 7.978718 5.556053 7.099170 4.687065 5.922159 8.054767 6.889845 6.232667 3.542598 8.475893 7.049983 9.081732 8.454561 2.145179 1.095897 11.309013 5.396117 5.687078 7.864321 7.459312 8.960756 8.033044 4.758575 5.838741 4.190541 4.638320 6.452370 6.010242 8.325529 8.978192 6.898454 7.270006 3.759361 4.128300 9.242183 6.731956 9.141063 2.486374 0.000000 10.041494 3.970946 5.881169 4.378679 4.190895 6.152314 6.776142 4.398382 6.471128 4.530495 5.112102 6.776956 5.501861 5.920592 2.811476 7.863334 6.975820 8.680720 8.298196 2.145340 1.097645 11.028310 4.082132 5.252562 6.858721 6.845115 7.831056 6.676924 3.501514 4.965339 4.017458 4.896732 5.821818 4.909234 7.226283 7.588456 5.315692 5.898181 2.466746 3.497076 8.479929 6.916567 9.123064 3.119255 1.868103 0.000000 2.133710 8.817896 6.585997 7.422024 7.487795 7.594147 6.776375 7.250665 5.161769 6.702674 8.879962 6.593267 7.487690 5.219887 10.036630 4.093189 4.234383 2.775997 2.872155 10.337847 10.796886 1.107969 8.456884 6.958683 8.104470 7.179538 6.391841 7.875767 8.140309 6.364561 7.048636 6.980053 9.468549 9.572870 5.561083 7.114182 8.516197 7.617397 10.151733 10.898152 4.488083 4.762689 2.383243 10.368395 11.209081 10.943270 0.000000 2.132970 8.496056 6.605494 7.566306 7.334022 7.263103 7.045828 7.745401 5.151866 6.630243 8.514630 7.245987 8.173885 5.199350 9.840239 4.087456 4.218527 2.771047 2.870329 10.160023 10.808118 1.107898 8.586174 6.605590 7.799492 6.611819 6.588142 8.097068 8.652565 6.948763 7.208651 6.688431 8.912832 9.349666 6.347154 7.875735 9.125370 8.517669 10.135475 10.591239 4.490812 4.736978 2.390488 10.028661 11.218095 11.105581 1.808578 0.000000 2.048567 9.394484 7.003209 8.119081 8.206473 7.765838 7.048744 8.187449 5.739217 7.680919 9.191886 7.132021 8.278885 6.138224 10.723613 4.431277 5.365301 3.330241 3.959725 11.211238 11.827624 1.100082 9.070023 7.498736 8.092343 7.229057 6.405681 8.078888 9.180347 7.453913 8.209011 7.945892 9.643475 9.896807 6.212196 7.525902 9.207636 8.544950 10.872359 11.469664 4.456670 6.052114 3.689314 11.215151 12.334941 11.987452 1.804841 1.805196 0.000000 C20H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:21,22,20,13,12,8,17,19,7,6,15,11,10,16,14,18,4,9,5,3,2,1/CRV:1.3,3.3,7.3,8.3,14.3,15.3,16.3,18.3/rA:49ONCCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s1s16;s17s18;s15;s20;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4900392 0.1841099 0.1666743 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= 17391 NPrTT= 87279 LenC2= 15666 LenP2D= 49998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.40D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.569110908458 -906.683304461468 -0.114193553010 -906.911136457627 -0.227831996159 -906.910548085438 0.000588372188 -906.935217643570 -0.024669558131 -906.936153006335 -0.000935362765 -906.936178746669 -0.000025740334 -906.936187279845 -0.000008533177 -906.936424840986 -0.000237561141 -906.936425021416 -0.000000180430 -906.936425545375 -0.000000523959 -906.936425910802 -0.000000365426 -906.936425950503 -0.000000039701 -906.936425950856 -0.000000000353 -906.936425950987 -0.000000000131 -906.936425951013 -0.000000000026 -906.936425951013 0.000000000000 -906.936425951 17 9.021372791377e+02 -5.899362523109e+03 2.194601913566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134192. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.75D+02 8.74D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.04D+02 2.43D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.10D-01 4.59D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.28D-04 1.40D-03. 75 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.27D-08 7.82D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 8.30D-13 6.35D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 8.52D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 669 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.997 -2.250 201.836 8.287 17.745 183.355 436.653 -0.882 365.687 25.454 55.228 337.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6595.400S 2017-11-22T00:51:34.000+01:00 -18.78632 -13.98432 -9.95588 -9.94722 -9.91969 -9.91509 -9.91437 -9.91074 -9.90531 -9.90309 -9.90005 -9.89928 -9.89918 -9.89808 -9.89378 -9.89132 -9.88917 -9.88468 -9.88281 -9.88235 -9.88092 -9.87791 -0.96122 -0.83730 -0.78161 -0.74958 -0.71515 -0.70299 -0.68922 -0.67239 -0.66227 -0.64523 -0.63503 -0.61759 -0.59195 -0.56966 -0.54800 -0.54177 -0.51544 -0.51380 -0.49682 -0.48690 -0.47714 -0.45262 -0.43457 -0.42192 -0.41894 -0.40827 -0.40783 -0.40487 -0.40022 -0.38913 -0.38397 -0.37957 -0.37401 -0.36532 -0.36297 -0.35352 -0.35124 -0.34190 -0.33259 -0.32593 -0.32194 -0.31678 -0.31437 -0.30549 -0.30072 -0.29648 -0.28837 -0.28700 -0.27655 -0.27437 -0.26773 -0.26198 -0.25447 -0.24943 -0.23172 -0.22255 -0.21121 -0.18198 -0.15378 -0.03176 -0.02306 -0.02090 0.04826 0.06355 0.08206 0.08271 0.09186 0.09261 0.09667 0.10188 0.10594 0.10973 0.11591 0.11929 0.12425 0.13020 0.13464 0.13680 0.13968 0.14867 0.15142 0.15293 0.15554 0.15701 0.16504 0.16553 0.17085 0.17423 0.17522 0.17933 0.18138 0.18661 0.19231 0.19403 0.19597 0.20169 0.20262 0.21048 0.22046 0.22308 0.22630 0.23026 0.23410 0.23688 0.24301 0.24680 0.25299 0.26393 0.26980 0.27381 0.27819 0.29015 0.29370 0.30311 0.30493 0.31013 0.31109 0.31624 0.31894 0.32552 0.32571 0.33087 0.33840 0.34635 0.34898 0.35838 0.36164 0.36733 0.37535 0.38038 0.38706 0.38936 0.39731 0.40253 0.40801 0.41646 0.42391 0.42531 0.43114 0.43490 0.43859 0.44172 0.44637 0.46183 0.46910 0.47392 0.48805 0.49710 0.50471 0.51413 0.51995 0.52367 0.53800 0.54194 0.54764 0.56684 0.57478 0.58619 0.59133 0.60527 0.60785 0.62098 0.62291 0.64303 0.64818 0.66115 0.67644 0.70012 0.72270 0.74520 0.75149 0.76628 0.77357 0.78516 0.80464 0.80971 0.82703 0.84968 0.85502 0.86832 0.87340 0.88729 0.90762 0.91898 0.93457 0.95001 0.95548 0.97838 0.98512 0.99346 0.99458 1.01044 1.02121 1.03205 1.04914 1.05247 1.06091 1.06876 1.08259 1.10783 1.11361 1.12153 1.12497 1.12840 1.14023 1.15446 1.16313 1.17115 1.17953 1.19334 1.20281 1.21169 1.21362 1.22294 1.24608 1.27028 1.28926 1.32229 1.34189 1.39088 1.39902 1.42270 1.43547 1.45296 1.48709 1.49749 1.54725 1.60400 1.68070 1.80231 22.35924 22.42510 22.51596 22.52232 22.57159 22.57994 22.60172 22.61581 22.63078 22.65491 22.66504 22.68632 22.69349 22.70242 22.70991 22.72078 22.74117 22.76061 22.78887 22.80909 31.61663 41.56741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C 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 H H -0.270519 -0.097748 0.219312 -0.156931 -0.039240 -0.586321 -0.548123 -0.462543 0.298294 -0.625440 -0.386638 -0.389360 -0.405551 0.293977 -0.478194 -0.596844 -0.426959 0.304149 -0.395590 -0.028089 -0.587057 -0.536565 0.222518 0.254924 0.228919 0.243074 0.200718 0.201576 0.195077 0.230060 0.234750 0.229159 0.221206 0.185898 0.219647 0.189108 0.183976 0.200922 0.177050 0.216846 0.254633 0.233236 0.240388 0.227591 0.215538 0.214571 0.218566 0.219393 0.242635 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 N C C C C C C C C C C C C C C C C C C C C -0.270519 -0.097748 0.219312 0.065588 0.215684 -0.114328 -0.145830 -0.037406 0.298294 -0.161531 0.020466 0.019396 -0.020653 0.293977 -0.084297 -0.342211 -0.193723 0.304149 -0.155202 0.199502 -0.156949 0.144030 0.00000 4.01349164e-01 -1.88585418e-02 -2.35509337e-01 2.74997106e+02 -2.24972954e+00 2.01835819e+02 8.28673614e+00 1.77446267e+01 1.83355181e+02 -8.2917 -0.0007 -0.0006 0.0003 4.4398 13.1892 38.6252 50.5882 62.5299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5978 50.5492 62.5155 96.1877 103.3245 106.1793 125.7675 158.9477 175.2836 192.3292 223.7686 236.9789 248.8316 259.9558 275.9112 293.7351 310.2197 343.8301 369.6572 380.9031 392.6063 411.7626 414.7959 444.2299 458.0148 467.5693 492.5771 507.2786 517.2064 534.7425 567.0547 576.2652 618.2043 630.3036 664.0253 678.8117 696.9060 724.4293 766.7430 788.2413 800.3656 802.7450 836.8335 840.1674 864.8799 870.9746 892.3694 905.4114 913.3139 922.5167 928.8153 938.0810 945.0657 954.5754 964.2240 994.6246 1000.7310 1005.6331 1008.5444 1023.6703 1041.4141 1043.1307 1079.0660 1088.0182 1105.0136 1112.9476 1118.3805 1124.6657 1130.9551 1143.1018 1151.8285 1158.3944 1164.6335 1168.8642 1180.1224 1198.6822 1205.9199 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