Gaussian 09 GINC-KIMIK2019 CBGUSER 000249399 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.2943999999997 0 1 AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23508.inp" -scrdir="/scratch/" chk=000249399.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 000249399 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 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 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 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 0 0 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 16 9 15 16 5 6 10 7 31 32 8 11 8 13 14 10 12 33 12 34 35 21 36 22 37 19 20 18 19 23 20 24 25 26 22 38 39 27 40 28 41 29 42 30 43 29 44 30 45 46 47 1.2078 1.2079 1.4588 1.4447 1.4446 1.5115 1.4304 1.3821 1.5115 1.1073 1.1065 1.4682 1.3871 1.4307 1.384 1.387 1.4137 1.4011 1.0911 1.404 1.0882 1.0928 1.4079 1.0864 1.4068 1.0869 1.4954 1.4955 1.477 1.4031 1.4065 1.4031 1.4065 1.4048 1.4048 1.3946 1.0888 1.0885 1.3951 1.0904 1.3952 1.0904 1.3948 1.0931 1.3948 1.0931 1.4001 1.0906 1.4001 1.0906 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 5 5 6 4 4 4 7 7 31 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 7 7 21 8 8 22 1 1 3 2 2 3 18 18 19 17 17 20 15 15 17 16 16 18 13 13 22 14 14 21 17 17 27 18 18 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 6 10 10 7 31 32 31 32 32 8 11 11 8 13 13 7 14 14 10 12 12 9 33 33 12 34 34 11 35 35 21 36 36 22 37 37 3 19 19 3 20 20 19 23 23 20 24 24 17 25 25 18 26 26 22 38 38 21 39 39 27 40 40 28 41 41 29 42 42 30 43 43 29 44 44 30 45 45 27 46 46 28 47 47 118.3024 118.3196 123.3781 110.2453 128.6197 121.1349 102.975 111.6576 111.8823 111.9172 111.966 106.5676 108.272 120.4182 131.3098 110.2302 129.0552 120.7147 108.2772 131.1819 120.5409 118.8864 119.4485 121.6651 117.6922 121.6145 120.6795 118.9835 121.0192 119.9972 120.1028 120.2564 119.6288 118.3807 121.3021 120.3172 118.4522 121.0518 120.4959 120.8085 123.9382 114.9839 120.8945 123.9056 114.9336 121.1705 119.6739 119.1536 121.1638 119.6811 119.1532 123.609 116.134 120.2563 123.5826 116.1553 120.2615 121.0043 119.1736 119.8221 120.9072 119.2553 119.8375 120.4045 119.7225 119.8688 120.402 119.7251 119.8684 120.1042 119.6586 120.2369 120.0998 119.666 120.234 120.2129 119.8956 119.8915 120.2142 119.8942 119.8916 119.8501 120.0223 120.1276 119.8512 120.0214 120.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 9 9 16 16 9 9 15 15 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 31 31 32 32 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 34 34 7 7 36 36 8 8 37 37 1 1 3 3 2 2 3 3 19 19 23 23 18 18 23 23 18 18 19 19 17 17 24 24 17 17 20 20 15 15 17 17 16 16 18 18 13 13 38 38 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 23 23 44 44 24 24 45 45 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 9 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 10 12 10 12 1 19 1 19 2 20 2 20 7 31 32 7 31 32 8 11 8 11 9 33 9 33 8 13 8 13 8 13 7 14 7 14 12 34 12 34 6 14 6 14 21 36 21 36 22 37 22 37 4 33 4 33 11 35 11 35 9 35 9 35 22 38 22 38 21 39 21 39 17 25 17 25 18 26 18 26 20 24 20 24 15 25 15 25 27 40 27 40 16 26 16 26 28 41 28 41 29 42 29 42 30 43 30 43 14 39 14 39 29 44 29 44 30 45 30 45 27 46 27 46 28 47 28 47 25 46 25 46 26 47 26 47 -129.5472 50.4356 50.4172 -129.6001 -30.6115 143.6551 149.4261 -36.3073 -30.9052 143.3915 149.0573 -36.6461 -0.1688 120.072 -120.5799 179.7349 -60.0243 59.3237 0.1709 -179.7774 -179.7411 0.3105 179.5554 0.8987 -0.5501 -179.2069 0.1062 -179.8962 -119.956 60.0416 120.4598 -59.5425 -0.0996 179.8818 179.841 -0.1776 0.2414 -179.8643 -179.6932 0.2011 -0.0094 -179.9931 179.9927 0.009 -179.9988 -0.0172 -0.0013 179.9802 -179.9884 -0.0059 -0.0089 179.9736 -179.7589 -1.089 0.2587 178.9286 -179.6986 -0.9639 0.2837 179.0184 -0.5289 -179.2716 179.5757 0.8329 -0.0061 179.9914 -179.9879 0.0097 0.0015 179.9981 -179.9811 0.0154 -126.2844 53.4104 59.6518 -120.6534 -126.1168 53.6204 59.7807 -120.4821 -46.1497 134.3588 134.3667 -45.1248 1.7343 -177.9484 -178.7795 1.5378 178.8507 -1.8955 -0.6434 178.6104 1.751 -177.9758 -178.7549 1.5183 178.8698 -1.8934 -0.6319 178.6049 178.9528 -1.2417 -1.3415 178.464 178.9289 -1.2422 -1.3246 178.5043 0.0062 -179.9904 -179.9914 0.0121 -0.4568 179.6106 -179.7095 0.3579 -0.4572 179.5969 -179.6929 0.3612 0.2306 -179.7478 -179.5737 0.4479 0.2248 -179.7326 -179.6031 0.4394 0.6657 -179.356 -179.4017 0.5766 0.6632 -179.3794 -179.3909 0.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23005 NPrTT= 119997 LenC2= 18315 LenP2D= 56515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.88D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00894 0.01001 0.01079 0.01196 0.01327 0.01503 0.01512 0.01567 0.01629 0.01687 0.01719 0.01724 0.01827 0.01870 0.01879 0.02022 0.02043 0.02051 0.02064 0.02067 0.02071 0.02076 0.02082 0.02085 0.02089 0.02110 0.02117 0.02118 0.02119 0.02132 0.02134 0.02137 0.02140 0.02152 0.02165 0.02169 0.02186 0.02224 0.02284 0.04351 0.04601 0.04893 0.07109 0.08510 0.09306 0.15314 0.15883 0.15982 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16012 0.16038 0.16128 0.18031 0.21992 0.22000 0.22001 0.22407 0.22476 0.22552 0.22572 0.22795 0.23539 0.23624 0.24150 0.24524 0.24583 0.24612 0.24862 0.24964 0.24993 0.25005 0.25114 0.25403 0.27336 0.30156 0.30471 0.31567 0.32803 0.32894 0.32977 0.34459 0.34474 0.34509 0.34525 0.34718 0.34742 0.34755 0.34762 0.34840 0.34861 0.34910 0.34958 0.34989 0.35029 0.35139 0.35195 0.35313 0.36041 0.36305 0.38271 0.38646 0.40057 0.40644 0.41238 0.41344 0.41561 0.41621 0.42200 0.43506 0.43688 0.44347 0.44573 0.44947 0.45140 0.45485 0.45738 0.45742 0.45959 0.46292 0.46599 0.46848 0.47027 0.47974 0.50587 0.88419 1.00961 RFO step: Lambda=-8.37892984D-07. 1 2 3 0.00150511 0.00000104 0.00000000 0.00000096 0.00000072 0.00000072 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 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-0.00053 0.00076 0.00009 -0.00060 0.00005 -0.00086 -0.00021 -0.00052 0.00015 -0.00080 -0.00013 2.38373 2.38416 2.77251 2.71240 2.71250 2.87943 2.69939 2.65118 2.88164 2.09347 2.09341 2.78761 2.66907 2.70063 2.65630 2.66942 2.67266 2.67286 2.06682 2.66700 2.06963 2.06630 2.67959 2.07156 2.67235 2.07090 2.84170 2.84104 2.80751 2.69358 2.69209 2.69343 2.69191 2.68875 2.68870 2.67897 2.07082 2.07079 2.65824 2.06875 2.65840 2.06872 2.65738 2.06732 2.65740 2.06728 2.67346 2.06973 2.67354 2.06973 2.06892 2.06889 2.02971 2.02829 2.22518 1.92090 2.25490 2.10738 1.79538 1.94958 1.95499 1.95292 1.95363 1.85975 1.89435 2.10074 2.28809 1.91977 2.26100 2.10241 1.89436 2.28482 2.10400 2.08355 2.07851 2.12111 2.06507 2.12446 2.09347 2.07775 2.11327 2.09216 2.09429 2.08331 2.10544 2.07653 2.10960 2.09705 2.07337 2.11097 2.09885 2.08778 2.10040 2.08031 2.08770 2.10094 2.07963 2.14995 2.07255 2.05987 2.14893 2.07340 2.05986 2.20903 1.98326 2.09050 2.20862 1.98330 2.09099 2.10453 2.09089 2.08776 2.10552 2.09080 2.08687 2.12624 2.07461 2.08191 2.12591 2.07477 2.08211 2.11587 2.05881 2.10849 2.11533 2.05908 2.10876 2.09042 2.09191 2.10086 2.09062 2.09192 2.10064 2.08250 2.09581 2.10487 2.08262 2.09584 2.10471 -1.90043 1.24585 1.24124 -1.89566 -0.31652 2.64243 2.82498 -0.49925 -0.33762 2.61993 2.80405 -0.52157 -0.00625 2.09114 -2.10719 3.13965 -1.04614 1.03871 0.00594 -3.13427 -3.13954 0.00344 3.12990 0.00904 -0.00698 -3.12785 0.00435 -3.13666 -2.09075 1.05143 2.10623 -1.03478 -0.00305 3.13737 3.13696 -0.00580 0.00299 -3.13686 -3.13686 0.00647 -0.00103 3.14159 3.14003 -0.00053 3.14111 -0.00063 0.00016 -3.14158 -3.13964 0.00101 0.00066 3.14131 -3.13248 -0.01124 0.00430 3.12554 3.13884 -0.02059 0.00205 3.12580 -0.00566 -3.12919 3.13422 0.01069 0.00006 3.14154 -3.14138 0.00010 -0.00044 3.14116 -3.14110 0.00051 -2.51316 0.59795 0.81242 -2.35965 -2.51456 0.60177 0.81249 -2.35436 -0.68712 2.50352 2.49887 -0.59368 0.05538 -3.05405 -3.13031 0.04346 3.08651 -0.08670 -0.01300 3.09698 0.06684 -3.04809 -3.12345 0.04481 3.08130 -0.09086 -0.01376 3.09726 3.12531 -0.02248 -0.04449 3.09091 3.11993 -0.02647 -0.04505 3.09174 0.00008 -3.14152 -3.14140 0.00018 -0.01785 3.12285 -3.12771 0.01299 -0.01849 3.12272 -3.12939 0.01183 0.01324 -3.12400 -3.12199 0.02396 0.01238 -3.12388 -3.12427 0.02265 0.01779 -3.12817 -3.12290 0.01432 0.01924 -3.12771 -3.12197 0.01426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000044 0.006170 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009049e-06 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 16 9 15 16 5 6 10 7 31 32 8 11 8 13 14 10 12 33 12 34 35 21 36 22 37 19 20 18 19 23 20 24 25 26 22 38 39 27 40 28 41 29 42 30 43 29 44 30 45 46 47 1.2612 1.2615 1.4674 1.4355 1.4355 1.5237 1.4285 1.4028 1.5248 1.1078 1.1078 1.4751 1.4123 1.4292 1.4056 1.4125 1.4144 1.4143 1.0937 1.4113 1.0952 1.0934 1.418 1.0962 1.4142 1.0959 1.5038 1.5034 1.4859 1.4253 1.4246 1.4252 1.4245 1.4228 1.4228 1.4175 1.0958 1.0958 1.4066 1.0947 1.4067 1.0947 1.4061 1.094 1.4061 1.094 1.4147 1.0953 1.4148 1.0953 1.0948 1.0948 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 15 5 5 6 4 4 4 7 7 31 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 7 7 21 8 8 22 1 1 3 2 2 3 18 18 19 17 17 20 15 15 17 16 16 18 13 13 22 14 14 21 17 17 27 18 18 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 6 10 10 7 31 32 31 32 32 8 11 11 8 13 13 7 14 14 10 12 12 9 33 33 12 34 34 11 35 35 21 36 36 22 37 37 3 19 19 3 20 20 19 23 23 20 24 24 17 25 25 18 26 26 22 38 38 21 39 39 27 40 40 28 41 41 29 42 42 30 43 43 29 44 44 30 45 45 27 46 46 28 47 47 116.2779 116.2117 127.5104 110.0608 129.1945 120.7443 102.8675 111.7065 112.0123 111.8951 111.9355 106.5512 108.5376 120.3646 131.0977 109.998 129.5413 120.4607 108.5348 130.9146 120.5507 119.3654 119.0954 121.5387 118.3141 121.7167 119.9587 119.0497 121.084 119.8663 119.9871 119.3844 120.6209 118.9741 120.8746 120.1513 118.7934 120.9539 120.2527 119.6226 120.3573 119.1817 119.6214 120.3666 119.1463 123.1782 118.76 118.0167 123.1266 118.8036 118.0157 126.5738 113.6236 119.7801 126.5523 113.6237 119.808 120.5822 119.795 119.6228 120.6389 119.7889 119.5721 121.8242 118.8763 119.2745 121.8062 118.8849 119.2852 121.2295 117.9574 120.8123 121.2004 117.9706 120.8286 119.7719 119.8567 120.3714 119.7831 119.8575 120.3594 119.3183 120.0792 120.6018 119.3246 120.0813 120.5932 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 16 16 9 9 16 16 9 9 15 15 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 31 31 32 32 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 34 34 7 7 36 36 8 8 37 37 1 1 3 3 2 2 3 3 19 19 23 23 18 18 23 23 18 18 19 19 17 17 24 24 17 17 20 20 15 15 17 17 16 16 18 18 13 13 38 38 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 23 23 44 44 24 24 45 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 9 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 10 12 10 12 1 19 1 19 2 20 2 20 7 31 32 7 31 32 8 11 8 11 9 33 9 33 8 13 8 13 8 13 7 14 7 14 12 34 12 34 6 14 6 14 21 36 21 36 22 37 22 37 4 33 4 33 11 35 11 35 9 35 9 35 22 38 22 38 21 39 21 39 17 25 17 25 18 26 18 26 20 24 20 24 15 25 15 25 27 40 27 40 16 26 16 26 28 41 28 41 29 42 29 42 30 43 30 43 14 39 14 39 29 44 29 44 30 45 30 45 27 46 27 46 28 47 28 47 25 46 25 46 26 47 26 -108.9692 71.2815 71.062 -108.6872 -18.1711 151.3863 161.7936 -28.649 -19.2505 150.1402 160.7848 -29.8245 -0.3707 119.8043 -120.7461 179.8818 -59.9433 59.5063 0.357 -179.5816 -179.8707 0.1908 179.3228 0.5057 -0.4013 -179.2184 0.2526 -179.707 -119.7923 60.2481 120.6809 -59.2787 -0.1888 179.7441 179.7409 -0.3262 0.1756 -179.7369 -179.7472 0.3403 -0.0529 180.006 179.9109 -0.0302 179.9677 -0.0399 0.0118 -179.9958 -179.8916 0.0607 0.0346 179.9868 -179.4861 -0.6475 0.2568 179.0954 179.8484 -1.1499 0.1049 179.1065 -0.3194 -179.3086 179.5942 0.605 0.0013 179.9944 -179.9912 0.002 -0.0215 179.981 -179.9741 0.0284 -143.9927 34.2606 46.5284 -135.2183 -144.1486 34.3781 46.5416 -134.9317 -39.38 143.3521 143.1132 -34.1548 3.2114 -174.9447 -179.2644 2.5795 176.8282 -5.0058 -0.8082 177.3578 3.8057 -174.6387 -178.9061 2.6495 176.5588 -5.2209 -0.8496 177.3707 179.0107 -1.3029 -2.6055 177.0809 178.7335 -1.5072 -2.6304 177.1289 0.0037 -179.9988 -179.9895 0.008 -1.0216 178.9126 -179.1805 0.7537 -1.0538 178.9083 -179.2671 0.695 0.7514 -178.9619 -178.9261 1.3606 0.7013 -178.955 -179.0511 1.2926 1.0541 -179.2341 -178.8797 0.832 1.1319 -179.2137 -178.83 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 370.2943999999997 AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603317 0.000000 2.309392 2.310319 0.000000 5.001234 4.017824 3.725161 0.000000 6.448444 4.913270 5.078250 1.511485 0.000000 4.980313 5.007692 4.237591 1.430432 2.413929 0.000000 7.123764 6.193374 6.078924 2.365383 1.511475 2.349487 0.000000 6.385368 6.234589 5.681595 2.349194 2.413915 1.468213 1.430700 0.000000 2.832361 2.835373 1.458829 2.392614 3.848741 2.778819 4.694945 4.224925 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11.665836 11.304773 3.875662 4.422783 1.424621 2.504869 2.443083 3.751336 12.702833 12.538226 0.000000 5.438039 4.804284 4.547600 8.214257 9.488905 8.687594 10.571226 10.143080 5.951669 6.895469 7.960628 6.571403 11.952334 11.190753 4.424099 3.874980 2.505361 1.424537 3.753205 2.442925 12.851843 12.505621 2.950273 0.000000 2.808882 5.447077 3.644666 6.425799 7.513131 7.051549 8.617839 8.373550 4.652826 5.224445 6.639708 5.471768 9.913129 9.490595 2.449568 4.395331 2.463803 3.847725 1.422803 4.548243 10.870835 10.680635 2.801818 4.894132 0.000000 5.455892 2.809406 3.642389 6.598979 7.809469 7.013513 8.783642 8.366749 4.640455 5.461723 6.401221 5.197284 10.108663 9.379554 4.400157 2.449235 3.847289 2.464051 4.549149 1.422773 10.959230 10.631441 4.891811 2.802290 5.954929 0.000000 5.025007 6.391710 5.240937 8.378616 9.394946 9.143895 10.643749 10.500656 6.526018 7.051253 8.742215 7.466966 11.936343 11.685526 4.332441 5.391787 2.474190 3.812600 2.836632 4.975905 12.989928 12.874664 1.406647 4.317610 2.434500 6.210929 0.000000 6.396802 5.026355 5.236764 8.707697 9.975827 9.102632 10.992588 10.522754 6.512140 7.464416 8.342016 7.013960 12.353788 11.511225 5.394347 4.331585 3.812757 2.473964 4.978009 2.836147 13.204365 12.819727 4.316542 1.406721 6.213404 2.434620 5.700313 0.000000 4.195206 6.403985 4.875645 7.679626 8.672587 8.395358 9.851584 9.696839 5.970572 6.448699 8.031813 6.852798 11.115138 10.844953 3.774027 5.386710 2.860491 4.343762 2.464966 5.305311 12.128233 12.004703 2.440578 5.133083 1.406118 6.667089 1.414735 6.526152 0.000000 6.412204 4.196377 4.872058 7.988399 9.214557 8.348093 10.171339 9.707813 5.955520 6.843087 7.642131 6.413682 11.496576 10.669631 5.390958 3.773434 4.343482 2.860409 5.307054 2.464586 12.317574 11.941452 5.130816 2.440824 6.668520 1.406116 6.524353 1.414784 7.194645 0.000000 6.700049 4.927109 5.419314 2.190323 1.107849 3.178982 2.193715 3.181377 4.309835 3.012055 4.444745 4.894146 3.024969 4.451411 6.465336 5.679944 8.184157 8.205974 7.449353 7.159101 4.331451 4.902825 9.252629 9.530990 7.967052 7.677850 9.648564 9.922714 9.059803 9.077142 0.000000 6.140406 5.628374 5.430740 2.194081 1.107776 3.188080 2.194164 3.187524 4.319610 3.014365 4.457270 4.908107 3.020178 4.456762 6.134841 6.058991 8.046093 8.371422 7.079701 7.552028 4.328936 4.904465 9.030494 9.772727 7.298638 8.341376 9.180630 10.387023 8.375600 9.739244 1.775871 0.000000 4.167915 2.809100 2.700530 2.185688 2.951349 3.462777 4.328369 4.541975 2.177517 1.093687 3.953043 3.453542 5.592085 5.927222 3.638108 3.089228 5.151045 5.353015 4.425714 4.547597 6.760717 6.899279 6.198380 6.743185 5.008707 5.439933 6.605441 7.371299 6.083603 6.808091 3.068973 3.073458 0.000000 4.713774 5.637516 4.657698 3.464145 4.607982 2.188880 4.283609 2.952528 3.438641 3.954761 1.095192 2.175009 5.410589 3.168832 5.207976 5.548591 7.646118 7.490635 6.711488 6.606545 5.520803 4.575651 9.016939 8.582579 7.398751 7.037702 9.531773 8.896140 8.803153 8.191640 5.314025 5.326089 5.048149 0.000000 2.807844 4.165766 2.684757 3.912768 5.420248 3.431717 5.776529 4.790610 2.171052 3.449227 2.181587 1.093395 7.123190 5.473337 3.073110 3.621089 5.317491 5.105815 4.525013 4.390583 7.592699 6.879567 6.708714 6.143016 5.428812 4.971775 7.345702 6.548722 6.792987 6.035732 5.972267 5.983806 4.341266 2.513658 0.000000 8.788935 7.913745 8.053385 4.323740 2.948245 4.538153 2.181429 3.459933 6.742335 5.581980 5.924167 6.895486 1.096217 3.955871 8.895201 8.565013 10.926641 11.065288 9.992563 10.059959 2.184930 3.454920 11.992813 12.416337 10.292081 10.589615 12.219150 12.840356 11.417507 11.988625 3.074809 3.065395 5.851184 6.405651 7.946101 0.000000 7.024228 7.524309 6.912921 4.279133 4.607708 2.947451 3.466330 2.188241 5.502771 5.406053 3.164896 4.568459 3.955551 1.095878 7.548508 7.728354 10.027703 9.931317 9.023211 8.953313 3.452817 2.182298 11.361555 11.087986 9.558632 9.325878 11.779096 11.369652 10.944931 10.548508 5.317039 5.324120 6.403985 2.652431 5.136809 5.051722 0.000000 9.954736 9.547922 9.492525 5.790622 4.817884 5.366070 3.426735 3.912762 8.055318 7.186042 6.505081 7.773973 2.180776 3.447895 10.276531 10.120020 12.558063 12.615530 11.550298 11.568951 1.095832 2.178514 13.735180 13.919675 11.884376 11.997425 13.996109 14.263753 13.119792 13.357567 5.146397 5.141996 7.735184 6.572010 8.684401 2.513123 4.350911 0.000000 9.234450 9.390116 9.035962 5.773758 5.423461 4.785263 3.915815 3.428548 7.574114 7.118594 5.468129 6.872063 3.450608 2.177258 9.728031 9.780301 12.180469 12.138754 11.147676 11.109037 2.177946 1.095808 13.466158 13.352313 11.576550 11.465841 13.807350 13.631280 12.918195 12.741373 5.982754 5.984511 7.948338 5.134574 7.564497 4.352887 2.510702 2.500003 0.000000 5.772775 5.806744 5.280433 8.758201 9.844759 9.507550 11.114627 10.925769 6.724420 7.360030 9.021947 7.656591 12.449417 12.115798 4.779372 4.889927 2.175814 2.692046 3.433793 3.972364 13.505102 13.352091 1.094698 2.662222 3.896332 4.871777 2.164019 3.897342 3.428965 4.856007 9.917686 9.833598 6.912920 9.799598 7.445778 12.755498 12.170787 14.536411 14.285327 0.000000 5.806940 5.773907 5.277356 9.006866 10.282810 9.485957 11.383008 10.953069 6.716461 7.666969 8.735624 7.328207 12.769847 11.999295 4.890213 4.778644 2.693177 2.175819 3.974756 3.433687 13.676570 13.324484 2.664034 1.094681 4.875389 3.896798 3.900729 2.164187 4.860420 3.429232 10.376698 10.488723 7.485564 9.339745 6.854629 13.226964 11.880364 14.748037 14.168603 2.221999 0.000000 2.463185 5.819236 3.808977 6.057436 7.104993 6.600923 8.110156 7.845401 4.509568 5.011390 6.230366 5.207070 9.364819 8.907662 2.571538 4.832416 3.441007 4.717650 2.163485 5.230952 10.268262 10.063044 3.895358 5.829674 1.094000 6.632844 3.434169 7.100674 2.179430 7.452805 7.686971 6.821707 4.913025 6.949472 5.231000 9.767247 8.976213 11.263496 10.932259 4.989973 5.863022 0.000000 5.829083 2.463639 3.807164 6.181389 7.318671 6.558024 8.221606 7.823833 4.496472 5.189471 6.033340 4.988032 9.497676 8.804739 4.837491 2.571590 4.716947 3.441239 5.231161 2.163589 10.317825 10.007020 5.827019 3.895832 6.631791 1.093981 7.097371 3.434372 7.450181 2.179585 7.099287 7.956496 5.230144 6.658507 4.887349 9.977918 8.780384 11.331236 10.828860 5.859414 4.990434 7.204893 0.000000 6.094014 7.331874 6.311342 9.389035 10.345518 10.197822 11.628061 11.537060 7.595776 8.063616 9.827709 8.558908 12.896803 12.737689 5.426982 6.383557 3.460284 4.675232 3.931627 5.889706 13.980609 13.906375 2.170761 4.965108 3.431093 7.045858 1.095257 6.300136 2.183557 7.232117 10.567591 10.079713 7.553733 10.623429 8.438765 13.132809 12.851571 14.971250 14.849169 2.487238 4.390596 4.347976 7.961514 0.000000 7.336631 6.095566 6.306637 9.790603 11.064987 10.150651 12.066211 11.568572 7.580336 8.555546 9.345137 8.022526 13.426193 12.524186 6.385852 5.426075 4.675721 3.460116 5.892319 3.931136 14.256568 13.841997 4.964646 2.170836 7.049337 3.431099 6.301112 1.095256 7.235170 2.183474 11.003058 11.482218 8.465015 9.847354 7.492716 13.921305 12.343492 15.316658 14.631044 4.387566 2.487491 7.965853 4.348057 6.771907 0.000000 4.842285 7.353913 5.765562 8.256805 9.155693 8.977053 10.310805 10.206186 6.731914 7.109982 8.677737 7.585467 11.516981 11.334371 4.621397 6.377325 3.955273 5.438313 3.454303 6.382086 12.526297 12.441828 3.436789 6.194599 2.172306 7.753786 2.185648 7.594238 1.094815 8.287898 9.598247 8.745271 6.731407 9.432801 7.564274 11.780569 11.459556 13.484257 13.345930 4.337685 5.851375 2.515325 8.517621 2.525874 8.268563 0.000000 7.363439 4.843787 5.761841 8.626425 9.814685 8.919978 10.703607 10.219511 6.714858 7.570733 8.211260 7.072897 11.990024 11.117540 6.382099 4.621030 5.437987 3.955178 6.384013 3.454027 12.762165 12.362890 6.192000 3.436924 7.755412 2.172315 7.592052 2.185590 8.287803 1.094801 9.609383 10.417559 7.573608 8.693275 6.685157 12.490721 10.969467 13.781836 13.124668 5.846386 4.337820 8.520680 2.515598 8.264868 2.525577 9.380626 0.000000 0.3606388 0.0749642 0.0677891 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= 313 314 314 314 314 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= 23005 NPrTT= 119997 LenC2= 18149 LenP2D= 55833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.07D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 312 314 314 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1242.16952756243 -1241.96686043123 0.202667131198 -1242.48493541724 -0.518074986010 -1242.55439787802 -0.069462460782 -1242.64794301816 -0.093545140136 -1242.65358460203 -0.005641583869 -1242.65439704994 -0.000812447914 -1242.65450736462 -0.000110314678 -1242.65452170811 -0.000014343489 -1242.65446543716 0.000056270950 -1242.65450054331 -0.000035106149 -1242.65448847851 0.000012064793 -1242.65450172786 -0.000013249347 -1242.65450233198 -0.000000604115 -1242.65450233704 -0.000000005066 -1242.65450233736 -0.000000000320 -1242.65450233748 -0.000000000123 -1242.65450233744 0.000000000045 -1242.65450234 18 1.237792432351e+03 -8.040383403250e+03 2.985640838819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13136510e-01 1.56074983e-01 2.90197491e-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 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 -0.021049231 0.002693445 -0.069646824 -0.030422691 -0.005663257 0.066069886 -0.003490320 -0.000510310 -0.000676754 -0.010674483 -0.002456446 -0.003302538 0.001165104 0.002010290 0.004693822 -0.009183723 0.006715785 0.014004572 0.010294165 -0.001685543 -0.003907643 0.011761587 0.006109929 0.011688132 0.014109138 0.003482203 0.006389492 0.007298875 0.003366355 0.004464734 0.003784398 -0.004074259 -0.009298854 0.000872904 -0.007467455 -0.013507628 -0.006460222 0.001569374 0.003420972 -0.006979865 -0.004359262 -0.008361677 0.020900873 -0.007820305 0.061495585 0.028465660 0.010536486 -0.058565039 0.003728434 -0.008801895 0.006284735 0.003497075 0.009271653 -0.005787879 -0.008742404 0.000840792 -0.001634401 -0.008658519 -0.001825402 0.000471892 -0.010014630 0.004265923 0.009076767 -0.002496580 -0.005988106 -0.011910898 0.006217067 -0.001293719 0.001087559 0.006007614 0.002115568 -0.000258308 -0.007262440 0.003402742 -0.007235374 -0.007662375 -0.004402190 0.006206744 0.009618494 0.006768375 0.002853079 0.010669326 -0.005507126 -0.001399841 -0.000196377 0.010389414 -0.003421665 0.000540667 -0.010403222 0.003442076 0.000044276 0.000239104 0.000589137 -0.000016541 0.000791584 0.000636297 -0.000170196 0.000792169 -0.001540276 -0.001203649 -0.002266384 -0.004109219 -0.000483795 -0.000156176 0.002806154 -0.001353974 0.002777106 0.005647076 0.000555484 -0.002672920 -0.005449144 -0.004986871 0.000232452 0.000764572 -0.004200794 -0.001383919 -0.002542230 0.001848898 -0.001811041 0.001789713 0.001872350 0.002037064 -0.001507755 -0.001088385 -0.000635166 -0.000827869 -0.001279133 0.000460938 0.000669640 0.002419788 0.001981341 0.000997589 0.002754674 -0.001656162 -0.000622231 -0.000317769 0.003465857 -0.000954073 -0.000031886 -0.003475688 0.000917894 0.069646824 0.012762474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.67381690229 -1242.67392705043 -0.000110148138 -1242.67392164565 0.000005404780 -1242.67393013909 -0.000008493448 -1242.67394253272 -0.000012393621 -1242.67396714841 -0.000024615694 -1242.67395755679 0.000009591623 -1242.67396801003 -0.000010453243 -1242.67396853750 -0.000000527470 -1242.67396853861 -0.000000001115 -1242.67396853881 -0.000000000195 -1242.67396853880 0.000000000011 -1242.67396854 12 1.236428529727e+03 -7.975102712590e+03 2.953889646762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.97661 0.86881 1.20886 1.11788 1.04383 0.35444 0.38033 0.25376 1.13254 0.85912 0.97630 0.86969 1.22733 1.08447 1.05907 0.34650 0.36985 0.27376 1.15927 0.83085 0.81926 0.80011 0.96139 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0.75621 0.53715 0.92588 0.90605 0.77093 0.12281 0.03942 0.19392 1.17441 0.81413 0.75522 0.53891 0.88676 0.93076 0.79036 0.00720 0.15218 0.18847 1.17441 0.81413 0.75523 0.53892 0.90197 0.92581 0.78006 -0.01498 0.15397 0.20898 0.50455 0.24574 0.50531 0.24868 0.51362 0.22257 0.51560 0.24351 0.51356 0.23396 0.51635 0.24237 0.51625 0.24486 0.51598 0.25868 0.51602 0.25827 0.51609 0.23258 0.51607 0.23250 0.51101 0.21202 0.51101 0.21204 0.51532 0.24949 0.51531 0.24953 0.51477 0.24573 0.51475 0.24561 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 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 -0.196179 -0.198628 -0.359042 0.311539 -0.701318 0.187824 0.276949 0.183401 0.488055 -0.527177 -0.398212 -0.341408 -0.423899 -0.393262 0.014506 0.016572 0.297820 0.297255 0.116494 0.118755 -0.236521 -0.235852 -0.399153 -0.399533 -0.365824 -0.364657 -0.241014 -0.240895 -0.238408 -0.238484 0.249716 0.246014 0.263808 0.240890 0.252479 0.241275 0.238888 0.225342 0.225717 0.251331 0.251437 0.276965 0.276949 0.235186 0.235160 0.239501 0.239638 0.00000 1.11205568e+00 1.86756147e-01 2.80605430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8266 0.4747 0.7132 2.9536 -131.0662 -155.1001 -178.9893 -0.4314 -0.3589 8.1599 23.9857 -0.0483 -23.9374 -0.4314 -0.3589 8.1599 80.3523 2.4415 26.4061 82.3070 -2.7472 22.3128 -42.4758 -9.9483 3.9687 -46.0016 -15067.7653 -2495.6796 -1321.0473 -132.3674 58.5985 -131.8741 136.7329 34.9192 352.4258 -3062.6981 -3105.4996 -664.7126 255.4914 34.5859 -45.8843 0 -1242.6739685 8.484E-9 9.02E-5 17.8327711,-0.0358806,-17.7968905,-0.320707,-0.2668639,6.0666879 C01 [X(C27H17N1O2)] 1.1120557 0.1867561 0.2806054 @ -0.000196636 0.000126961 -0.000324415 -0.000179902 0.000009655 0.000267026 -0.000143160 0.000062227 -0.000140303 -0.000099083 -0.000043074 -0.000030554 0.000001222 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AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000249399 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C27H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2943999999997 0 1 AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24235.inp" -scrdir="/scratch/" chk=000249399-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 000249399 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 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 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 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 0 0 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000494 0.000091 0.064463 0.018592 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.065330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2542.1105939546 334 788 334 101 101 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 0 370.2943999999997 AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665165 0.000000 2.332614 2.332776 0.000000 4.698174 4.096613 3.762352 0.000000 6.061160 5.126876 5.128291 1.523668 0.000000 4.845169 4.851652 4.271295 1.428520 2.419804 0.000000 6.819120 6.250434 6.133303 2.383595 1.524845 2.357716 0.000000 6.211298 6.110813 5.723923 2.357232 2.420381 1.475121 1.429171 0.000000 2.743762 2.745551 1.467370 2.418790 3.886649 2.804007 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8.804739 4.837491 2.571590 4.716947 3.441239 5.231161 2.163590 10.317825 10.007021 5.827019 3.895831 6.631791 1.093981 7.097371 3.434371 7.450181 2.179584 7.099287 7.956497 5.230144 6.658507 4.887349 9.977918 8.780384 11.331237 10.828860 5.859414 4.990434 7.204893 0.000000 6.094014 7.331873 6.311342 9.389036 10.345518 10.197822 11.628061 11.537059 7.595776 8.063616 9.827709 8.558908 12.896803 12.737689 5.426982 6.383557 3.460284 4.675232 3.931627 5.889706 13.980608 13.906375 2.170761 4.965108 3.431093 7.045858 1.095257 6.300136 2.183558 7.232117 10.567590 10.079713 7.553733 10.623429 8.438765 13.132810 12.851571 14.971251 14.849170 2.487239 4.390597 4.347976 7.961514 0.000000 7.336632 6.095566 6.306638 9.790603 11.064987 10.150651 12.066211 11.568572 7.580337 8.555546 9.345137 8.022525 13.426194 12.524186 6.385852 5.426076 4.675722 3.460117 5.892319 3.931136 14.256567 13.841997 4.964646 2.170836 7.049338 3.431100 6.301112 1.095256 7.235170 2.183474 11.003058 11.482218 8.465015 9.847355 7.492716 13.921305 12.343492 15.316658 14.631045 4.387566 2.487491 7.965854 4.348057 6.771908 0.000000 4.842285 7.353913 5.765562 8.256805 9.155692 8.977053 10.310804 10.206185 6.731914 7.109982 8.677736 7.585467 11.516981 11.334371 4.621397 6.377325 3.955272 5.438313 3.454304 6.382086 12.526296 12.441828 3.436789 6.194599 2.172306 7.753785 2.185649 7.594238 1.094816 8.287898 9.598247 8.745272 6.731407 9.432801 7.564274 11.780569 11.459555 13.484257 13.345930 4.337685 5.851375 2.515325 8.517621 2.525874 8.268563 0.000000 7.363439 4.843787 5.761842 8.626425 9.814685 8.919978 10.703606 10.219510 6.714859 7.570733 8.211260 7.072897 11.990024 11.117540 6.382099 4.621030 5.437988 3.955178 6.384013 3.454027 12.762165 12.362890 6.192000 3.436924 7.755412 2.172315 7.592052 2.185591 8.287803 1.094801 9.609382 10.417559 7.573608 8.693275 6.685158 12.490721 10.969467 13.781836 13.124669 5.846387 4.337820 8.520681 2.515597 8.264869 2.525577 9.380626 0.000000 C27H17NO2 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 0 370.2943999999997 AuxInfo=1/0/N:21,22,27,28,29,30,13,14,23,24,25,26,12,11,5,10,7,4,9,8,6,17,18,19,20,15,16,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(22,23)(24,25)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s7;s8;s1s3;s2s3;;s17;s15s17;s16s18;s13;s14s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606388 0.0749642 0.0677891 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= 23005 NPrTT= 119997 LenC2= 18149 LenP2D= 55833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.07D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 312 313 314 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1242.19032660739 -1241.80138742719 0.388939180200 -1242.46315337837 -0.661765951182 -1242.66178975074 -0.198636372363 -1242.66670656981 -0.004916819072 -1242.67335890342 -0.006652333612 -1242.67380348622 -0.000444582804 -1242.67384413500 -0.000040648774 -1242.67385245495 -0.000008319955 -1242.67393429361 -0.000081838656 -1242.67396073265 -0.000026439038 -1242.67394195359 0.000018779059 -1242.67396388547 -0.000021931879 -1242.67396491682 -0.000001031354 -1242.67396492515 -0.000000008325 -1242.67396492563 -0.000000000488 -1242.67396492560 0.000000000032 -1242.67396492566 -0.000000000056 -1242.67396493 18 1.236428554892e+03 -7.975102570875e+03 2.953889457104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 939524096 MDV= 939294759 LenX= 939294759 LenY= 939182762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 1.07D+03 1.67D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.43D+02 3.51D+00. 141 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 9.43D-01 6.87D-02. 141 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 5.66D-04 1.49D-03. 119 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.94D-07 3.00D-05. 19 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.02D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 9.01D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 705 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.287 0.531 284.022 2.582 -12.545 211.421 818.978 -1.671 561.629 7.531 -12.455 479.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9583.600S Sat Feb 3 16:21:47 2018 -18.75917 -18.75854 -14.06186 -10.02675 -10.02633 -9.94918 -9.94337 -9.94322 -9.94022 -9.94014 -9.92596 -9.92594 -9.92401 -9.92399 -9.92338 -9.92331 -9.92299 -9.92295 -9.91349 -9.91241 -9.91200 -9.91042 -9.90920 -9.90889 -9.90887 -9.90693 -9.90539 -9.90518 -9.90486 -9.90479 -0.98162 -0.96520 -0.86696 -0.81437 -0.80734 -0.79067 -0.76722 -0.73102 -0.72456 -0.71029 -0.70493 -0.69379 -0.67455 -0.67443 -0.65197 -0.62554 -0.61099 -0.60588 -0.58595 -0.57260 -0.55578 -0.54485 -0.54329 -0.52802 -0.52130 -0.51032 -0.47882 -0.47623 -0.46386 -0.45092 -0.43899 -0.43428 -0.43296 -0.42114 -0.41470 -0.40886 -0.40053 -0.39805 -0.39344 -0.39263 -0.39222 -0.38693 -0.38244 -0.38010 -0.36668 -0.36042 -0.35879 -0.35691 -0.35429 -0.34056 -0.33447 -0.32951 -0.32555 -0.32279 -0.31816 -0.31492 -0.31437 -0.31248 -0.29652 -0.29240 -0.26896 -0.25760 -0.25212 -0.24865 -0.23998 -0.23523 -0.22449 -0.22310 -0.21654 -0.21383 -0.19428 -0.09725 -0.09071 -0.06864 -0.06158 -0.04577 -0.04304 -0.02690 -0.02179 -0.01149 -0.00141 0.06782 0.07705 0.07783 0.08927 0.09116 0.09169 0.09968 0.10833 0.11620 0.11882 0.12439 0.12538 0.12553 0.12850 0.13176 0.13199 0.13700 0.14151 0.14351 0.15326 0.16534 0.16956 0.17792 0.18064 0.18196 0.18590 0.18881 0.19308 0.19822 0.20121 0.20429 0.21361 0.22019 0.22068 0.22546 0.23241 0.23728 0.24066 0.24524 0.24994 0.25337 0.26315 0.26376 0.26791 0.26989 0.27534 0.27667 0.28117 0.28609 0.29278 0.29757 0.29948 0.30373 0.30466 0.30633 0.31539 0.31740 0.33409 0.33865 0.34281 0.34603 0.34842 0.34975 0.35274 0.35555 0.35968 0.36071 0.36194 0.36239 0.36783 0.37140 0.37301 0.37450 0.38169 0.38696 0.38826 0.39185 0.39463 0.39700 0.40056 0.40469 0.40974 0.41326 0.41495 0.41607 0.41917 0.42803 0.43277 0.43540 0.43841 0.44400 0.44673 0.44805 0.44976 0.45282 0.46219 0.47426 0.47526 0.48497 0.48822 0.49292 0.50120 0.51340 0.51616 0.52872 0.53103 0.53592 0.53692 0.54684 0.55243 0.56635 0.56832 0.58700 0.59106 0.60044 0.60327 0.60784 0.61380 0.61735 0.62091 0.62862 0.63252 0.63552 0.64855 0.66142 0.66647 0.68204 0.68886 0.70421 0.71628 0.72426 0.73301 0.74781 0.76125 0.76698 0.78535 0.79753 0.80075 0.82037 0.82906 0.84560 0.86607 0.87058 0.88997 0.90914 0.91535 0.92040 0.92751 0.92930 0.93768 0.94416 0.94775 0.95401 0.96599 0.97106 0.98865 0.99033 1.00004 1.00297 1.01104 1.01644 1.02460 1.04028 1.04506 1.06594 1.10675 1.11456 1.13141 1.13943 1.14177 1.15196 1.16224 1.17805 1.18246 1.19313 1.20441 1.21845 1.22298 1.22470 1.24833 1.26066 1.29049 1.31145 1.31824 1.41359 1.43057 1.46219 1.46377 1.47133 1.47506 1.53218 1.69219 1.75036 22.24453 22.31983 22.43044 22.44919 22.50205 22.52663 22.55454 22.55771 22.56600 22.57499 22.58319 22.59768 22.60866 22.62363 22.64955 22.65512 22.66762 22.67727 22.70101 22.70928 22.71442 22.74133 22.74933 22.77310 22.77431 22.79199 22.82045 31.53785 41.54444 41.57111 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 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 -0.196138 -0.198657 -0.358900 0.311553 -0.701374 0.187796 0.276970 0.183362 0.488019 -0.527208 -0.398158 -0.341376 -0.423942 -0.393243 0.014345 0.016448 0.297768 0.297288 0.116580 0.118788 -0.236487 -0.235854 -0.399194 -0.399369 -0.365779 -0.364711 -0.240985 -0.240978 -0.238427 -0.238460 0.249730 0.246023 0.263817 0.240892 0.252459 0.241289 0.238893 0.225327 0.225725 0.251337 0.251408 0.276968 0.276954 0.235172 0.235199 0.239507 0.239624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.196138 -0.198657 -0.358900 0.311553 -0.205622 0.187796 0.276970 0.183362 0.488019 -0.263390 -0.157266 -0.088918 -0.182652 -0.154349 0.014345 0.016448 0.297768 0.297288 0.116580 0.118788 -0.011161 -0.010129 -0.147857 -0.147961 -0.088811 -0.087756 -0.005813 -0.005779 0.001079 0.001164 0.00000 -1.11365441e+00 6.85643951e-02 -3.23916074e-01 4.83287459e+02 5.30819902e-01 2.84021635e+02 2.58204002e+00 -1.25446334e+01 2.11420896e+02 -3.4840 -0.0008 -0.0006 0.0002 2.1665 5.2906 16.0198 23.1275 32.6019 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 16.0050 23.1178 32.5837 58.7233 76.0110 88.8441 113.6417 124.2833 131.7653 138.8024 149.4715 210.4748 225.0371 226.1207 240.0317 283.5164 302.2687 335.9041 343.6697 363.8322 394.3461 402.8467 420.3365 423.5850 436.2445 440.4556 455.6519 458.5794 504.5509 514.0006 534.7295 551.0715 558.1506 564.2401 590.1359 615.0511 620.7283 639.8296 659.1472 661.2598 687.5751 702.1349 711.0833 737.4867 741.5121 746.9065 763.9225 777.2012 780.6709 782.4111 788.3781 791.3504 822.2220 831.0555 866.4035 874.5482 883.9048 894.4369 896.1045 913.8824 939.2139 958.0648 966.4503 970.1593 971.6588 986.7938 995.0165 996.6081 997.9832 998.1755 1025.4694 1042.0792 1055.7645 1069.5176 1096.7097 1103.0500 1123.2684 1126.5908 1133.1973 1135.0364 1155.8915 1169.3068 1180.4280 1182.5707 1187.4609 1202.8902 1214.2606 1229.6164 1249.6587 1263.7994 1280.0635 1282.6099 1293.5306 1301.8701 1307.1221 1375.5752 1378.8788 1381.5339 1389.8105 1422.6930 1426.3232 1427.8821 1437.6069 1446.3434 1463.1499 1471.4853 1487.3857 1497.2317 1554.4306 1564.4473 1588.2274 1590.6946 1591.2066 1595.5206 1608.5472 1609.7019 1621.7999 1626.8262 2982.8614 3026.9680 3121.4975 3129.1448 3133.7057 3135.3481 3138.9155 3142.6442 3147.3563 3150.1719 3160.2288 3160.3780 3161.1883 3162.2541 3173.6726 3174.2413 3175.0305 6.4359 4.4274 5.7626 9.1959 4.6940 5.7161 6.9542 4.4289 6.2432 3.8722 6.0384 5.1082 5.3232 5.5348 2.1516 5.3409 6.4464 5.8775 6.2251 5.0546 7.7576 7.0502 4.2959 3.2125 3.0636 4.4532 4.7253 4.5790 3.6954 4.0089 7.5633 6.1698 3.3565 4.8832 3.5533 6.9641 6.0255 6.2265 6.1829 6.4069 4.9588 4.4617 3.3903 5.4463 1.7388 1.7712 6.6807 1.9643 3.6809 1.6395 2.2039 3.7550 4.8282 1.6995 1.5700 1.8671 1.4094 1.5098 2.2385 4.0593 1.5584 1.4346 1.3896 1.8111 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