Gaussian 09 GINC-KIMIK2022 CBGUSER 000298535 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.1858999999998 0 1 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16203.inp" -scrdir="/scratch/" chk=000298535.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 000298535 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 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 23 23 27 27 27 28 28 28 14 16 13 18 17 18 15 41 22 24 25 26 27 26 16 21 22 22 24 43 25 26 44 14 15 29 17 30 16 31 32 33 34 19 20 35 36 37 38 39 40 23 42 24 25 28 45 46 47 48 49 1.4694 1.4178 1.4237 1.4456 1.431 1.4355 1.4129 1.0006 1.2159 1.2145 1.2134 1.3841 1.4664 1.2027 1.5196 1.3827 1.4464 1.4022 1.4471 1.0341 1.4179 1.4197 1.0454 1.5482 1.5552 1.1109 1.5296 1.1123 1.5624 1.1125 1.1172 1.1052 1.1138 1.5204 1.518 1.0928 1.0988 1.0985 1.105 1.1022 1.0933 1.3768 1.1153 1.4508 1.4897 1.5126 1.1045 1.1064 1.0965 1.0979 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 17 15 26 16 16 21 22 22 24 25 25 26 2 2 2 14 14 15 1 1 1 13 13 17 4 4 4 13 13 16 1 1 1 10 10 15 3 3 3 14 14 33 2 2 2 3 3 19 18 18 18 35 35 36 18 18 18 38 38 39 10 10 23 5 5 10 21 21 24 6 6 11 7 7 12 8 8 9 8 8 8 28 28 45 27 27 27 47 47 48 1 2 3 4 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 16 18 18 41 27 21 22 22 24 43 43 26 44 44 14 15 29 15 29 29 13 17 30 17 30 30 13 16 31 16 31 31 10 15 32 15 32 32 14 33 34 33 34 34 3 19 20 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 23 42 42 10 11 11 24 25 25 11 23 23 12 23 23 9 12 12 28 45 46 45 46 46 47 48 49 48 49 49 110.9361 117.4937 116.8171 108.7717 116.6346 121.1819 117.2915 121.4575 125.1766 117.2501 117.5723 124.2982 119.7439 115.9558 114.4057 106.1404 107.7091 104.0456 112.3955 112.0144 107.0029 105.3573 104.9474 115.4492 111.8341 111.3722 109.271 109.5195 109.9872 104.2785 111.0231 112.5915 105.997 108.6978 107.5926 111.1973 108.9491 114.0357 113.8113 108.7403 101.9034 111.4436 110.556 109.9648 107.5751 111.5537 103.4985 112.4608 104.6018 116.3588 113.3765 110.5689 110.6525 107.2064 107.166 107.6199 110.0684 110.5036 112.9401 106.5067 108.1926 108.3928 121.8159 117.1166 121.0669 120.8083 123.6459 115.5386 121.3697 115.7684 122.8614 116.023 129.374 114.603 122.6439 120.9776 116.3784 124.5411 105.3442 130.1115 110.1475 108.4117 100.0132 112.8715 113.48 111.0715 111.517 111.6715 111.263 107.7509 107.3338 107.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 18 18 18 13 13 13 18 18 18 17 17 17 41 41 41 27 27 26 26 26 21 21 21 22 22 22 16 16 22 22 16 16 21 21 24 24 43 43 22 22 43 43 26 26 44 44 25 25 44 44 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 1 1 1 13 13 13 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 10 10 42 42 21 21 25 25 21 21 24 24 8 8 8 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 16 16 16 13 13 13 18 18 18 17 17 17 18 18 18 15 15 15 26 26 27 27 27 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 13 17 30 10 15 32 14 15 29 3 19 20 14 33 34 2 19 20 13 16 31 9 12 28 45 46 1 15 32 1 15 32 23 42 23 42 5 11 5 11 5 10 5 10 6 23 6 23 7 23 7 23 8 9 8 9 1 17 30 1 17 30 1 17 30 4 16 31 4 16 31 4 16 31 3 33 34 3 33 34 3 33 34 1 10 32 1 10 32 1 10 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 25 24 25 6 11 6 11 7 12 7 12 47 48 49 47 48 49 47 48 49 -15.0939 -138.4591 103.8646 -118.1956 1.4168 125.3627 -41.2071 -155.3338 84.531 57.7602 -66.0193 168.1246 45.7891 -79.0786 164.8177 -60.1092 63.1164 -169.7144 -170.6262 75.7237 -48.5152 -3.1227 177.4657 -74.2648 49.6848 166.0164 -4.2586 -122.2199 111.264 178.7238 60.7625 -65.7535 -177.7643 2.5247 -0.8715 179.4174 -4.5378 176.3977 178.4534 -0.6111 -178.2974 0.7375 2.0816 -178.8835 -179.4956 0.5269 0.1243 -179.8532 0.2489 -179.6861 179.7022 -0.2329 179.5978 0.2315 0.1257 -179.2405 -93.1975 23.689 152.4039 22.1554 139.0418 -92.2433 143.555 -99.5586 29.1563 -16.6244 100.3905 -138.1105 -137.6757 -20.6608 100.8381 100.6712 -142.3139 -20.815 92.1581 -144.4328 -21.8124 -25.6516 97.7575 -139.6221 -154.5938 -31.1847 91.4357 129.4281 -114.2568 9.4071 12.5854 128.9005 -107.4356 -107.8681 8.447 132.1109 61.4241 -59.0013 -178.1422 -59.5467 -179.9721 60.887 179.8363 59.4109 -59.73 3.472 -113.8872 124.5068 116.0186 -1.3406 -122.9466 -119.2521 123.3887 1.7827 2.2771 -177.4514 -178.0232 2.2484 177.9901 -2.036 -2.301 177.6729 4.2206 -175.8431 -175.5034 4.4329 -171.12 -50.5021 69.0737 67.5544 -171.8277 -52.252 -59.9397 60.6782 -179.746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 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= 22155 NPrTT= 114177 LenC2= 16412 LenP2D= 49973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.22D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00120 0.00264 0.00496 0.00566 0.00614 0.00778 0.01021 0.01122 0.01143 0.01266 0.01328 0.01385 0.01408 0.01459 0.01571 0.01856 0.01942 0.01966 0.02164 0.02480 0.03001 0.03558 0.03664 0.03782 0.04184 0.04370 0.04656 0.04940 0.05058 0.05130 0.05248 0.05279 0.05359 0.05502 0.05582 0.05658 0.05766 0.05794 0.05859 0.05862 0.05912 0.06050 0.06125 0.06274 0.06791 0.06932 0.07573 0.08306 0.08656 0.09241 0.10974 0.11517 0.11615 0.11791 0.12347 0.13652 0.13833 0.15485 0.15761 0.15839 0.15964 0.15974 0.16000 0.16004 0.16010 0.16025 0.16043 0.16081 0.16216 0.16318 0.16785 0.17224 0.18427 0.19693 0.20224 0.21856 0.22035 0.22921 0.23681 0.24192 0.24541 0.24867 0.24970 0.24999 0.25025 0.25037 0.25142 0.25342 0.26219 0.27546 0.28447 0.29455 0.30110 0.31046 0.31658 0.31871 0.32029 0.32172 0.32243 0.32367 0.32481 0.32932 0.32972 0.33109 0.33179 0.33196 0.33441 0.33484 0.33674 0.33835 0.33848 0.33920 0.34090 0.34442 0.34502 0.34596 0.35599 0.35935 0.36422 0.36815 0.37680 0.38390 0.40245 0.40643 0.40736 0.41827 0.42228 0.42601 0.43305 0.43456 0.47100 0.47623 0.48724 0.48818 0.59449 0.64340 0.83268 0.96927 0.98136 1.02578 RFO step: Lambda=-3.89340338D-07. 1 2 3 0.00182669 0.00000200 0.00000000 0.00000141 0.00000035 0.00000035 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 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 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 2.84048 2.73541 2.76895 2.80640 2.76885 2.79355 2.70828 1.89208 2.39378 2.40461 2.38268 2.65655 2.82054 2.35426 2.87321 2.60554 2.67056 2.63390 2.68960 1.93925 2.64947 2.65850 1.96398 2.91877 2.91663 2.09187 2.89321 2.09760 2.96746 2.11026 2.08883 2.09894 2.08237 2.91444 2.87924 2.08560 2.08461 2.08466 2.08287 2.08118 2.08333 2.61684 2.06557 2.76511 2.85097 2.89344 2.08710 2.08174 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1.98144 1.97106 1.91060 1.91004 1.88573 1.88495 1.90013 1.92286 1.90555 1.92051 1.90230 1.91131 1.90105 2.15342 2.03010 2.09965 2.14325 2.14092 1.99900 2.07703 2.03649 2.16965 2.07713 2.21829 1.98776 2.18618 2.11152 1.98548 2.18366 1.85566 2.24383 1.93690 1.89433 1.80435 1.94241 1.95746 1.92295 1.91360 1.93555 1.93342 1.88930 1.88736 1.90343 -0.38108 -2.51991 1.68190 -2.18104 -0.05497 2.05149 -0.90979 -2.84027 1.29801 1.03854 -1.12628 3.00679 0.85993 -1.27931 2.95473 -0.99675 1.16360 -2.96060 2.85660 0.83810 -1.31648 -0.03429 3.11546 -1.46696 0.67276 2.71449 -0.01010 -2.06687 2.07189 -3.09864 1.12777 -1.01665 -3.09165 0.04312 -0.00548 3.12929 -0.07881 3.06872 3.11578 -0.01987 -3.11045 0.02520 0.01359 -3.13394 3.13686 -0.00464 0.01288 -3.12861 0.00530 -3.13411 3.13854 -0.00087 3.14021 0.00714 0.00700 -3.12606 -1.33094 0.74294 2.92157 0.66197 2.73585 -1.36870 2.75345 -1.45586 0.72277 -0.80462 1.35797 -2.95712 -2.84111 -0.67852 1.28957 1.33980 -2.78080 -0.81271 1.29622 -2.82223 -0.75012 -0.72724 1.43750 -2.77358 -2.91900 -0.75426 1.31785 2.58357 -1.63716 0.47870 0.46587 2.52833 -1.63900 -1.50485 0.55761 2.67346 1.08958 -1.01211 -3.09329 -1.05502 3.12647 1.04529 -3.13138 1.05011 -1.03106 1.07641 -1.01210 -3.09765 3.09690 1.00840 -1.07716 -1.04789 -3.13639 1.06124 0.02759 -3.11946 -3.10692 0.02922 3.11981 -0.02189 -0.01589 3.12560 0.02979 -3.11389 -3.11758 0.02193 -3.05666 -0.97127 1.14487 1.11491 -3.08288 -0.96675 -1.04831 1.03708 -3.12997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.008072 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.689072e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 23 23 27 27 27 28 28 28 14 16 13 18 17 18 15 41 22 24 25 26 27 26 16 21 22 22 24 43 25 26 44 14 15 29 17 30 16 31 32 33 34 19 20 35 36 37 38 39 40 23 42 24 25 28 45 46 47 48 49 1.5031 1.4475 1.4653 1.4851 1.4652 1.4783 1.4332 1.0012 1.2667 1.2725 1.2609 1.4058 1.4926 1.2458 1.5204 1.3788 1.4132 1.3938 1.4233 1.0262 1.402 1.4068 1.0393 1.5445 1.5434 1.107 1.531 1.11 1.5703 1.1167 1.1054 1.1107 1.1019 1.5423 1.5236 1.1037 1.1031 1.1032 1.1022 1.1013 1.1025 1.3848 1.0931 1.4632 1.5087 1.5311 1.1044 1.1016 1.106 1.1036 1.1029 -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|-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 = 0.0001|-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 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 14 13 17 15 26 16 16 21 22 22 24 25 25 26 2 2 2 14 14 15 1 1 1 13 13 17 4 4 4 13 13 16 1 1 1 10 10 15 3 3 3 14 14 33 2 2 2 3 3 19 18 18 18 35 35 36 18 18 18 38 38 39 10 10 23 5 5 10 21 21 24 6 6 11 7 7 12 8 8 9 8 8 8 28 28 45 27 27 27 47 47 48 1 2 3 4 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 16 18 18 41 27 21 22 22 24 43 43 26 44 44 14 15 29 15 29 29 13 17 30 17 30 30 13 16 31 16 31 31 10 15 32 15 32 32 14 33 34 33 34 34 3 19 20 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 23 42 42 10 11 11 24 25 25 11 23 23 12 23 23 9 12 12 28 45 46 45 46 46 47 48 49 48 49 49 109.0488 114.2419 113.7709 107.1434 115.4558 121.5328 116.9605 121.4328 127.7197 115.9151 116.3585 126.188 116.6803 117.1298 110.9113 107.4939 111.667 101.8994 112.6281 111.7337 103.9552 108.9943 108.3873 114.5381 111.0525 109.6085 111.8507 115.6082 111.9015 101.6134 107.6656 107.4606 107.4976 106.928 110.6117 113.1931 107.8542 110.7224 113.1278 111.2538 105.1722 108.6062 109.951 108.6145 109.6582 111.2515 104.9835 111.6812 105.3642 113.5277 112.9362 109.462 109.4396 108.0516 107.996 108.8676 110.1743 109.1813 110.0315 108.995 109.5079 108.9247 123.3839 116.3161 120.299 122.7951 122.6647 114.5389 119.0073 116.6807 124.311 119.0127 127.0993 113.8879 125.2568 120.9825 113.7605 125.1101 106.3203 128.5679 110.9823 108.5389 103.3707 111.2876 112.1601 110.178 109.6304 110.9023 110.7791 108.2518 108.1366 109.0616 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 14 18 18 18 13 13 13 18 18 18 17 17 17 41 41 41 27 27 26 26 26 21 21 21 22 22 22 16 16 22 22 16 16 21 21 24 24 43 43 22 22 43 43 26 26 44 44 25 25 44 44 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 1 1 1 13 13 13 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 10 10 42 42 21 21 25 25 21 21 24 24 8 8 8 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 14 14 14 16 16 16 13 13 13 18 18 18 17 17 17 18 18 18 15 15 15 26 26 27 27 27 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 13 17 30 10 15 32 14 15 29 3 19 20 14 33 34 2 19 20 13 16 31 9 12 28 45 46 1 15 32 1 15 32 23 42 23 42 5 11 5 11 5 10 5 10 6 23 6 23 7 23 7 23 8 9 8 9 1 17 30 1 17 30 1 17 30 4 16 31 4 16 31 4 16 31 3 33 34 3 33 34 3 33 34 1 10 32 1 10 32 1 10 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 25 24 25 6 11 6 11 7 12 7 12 47 48 49 47 48 49 47 48 -21.804 -144.359 96.4034 -125.0319 -3.1891 117.4502 -52.1385 -162.7398 74.3732 59.5073 -64.5388 172.2668 49.2531 -73.3212 169.27 -57.1042 66.6907 -169.616 163.7393 48.0996 -75.3571 -1.9918 178.4538 -83.9223 38.6746 155.6536 -0.57 -118.4234 118.7268 -177.4876 64.6589 -58.1908 -177.0991 2.5244 -0.3191 179.3044 -4.6064 175.7917 178.4727 -1.1293 -178.2135 1.3891 0.8072 -179.5902 179.7107 -0.1788 0.6937 -179.1958 0.2622 -179.5817 179.7416 -0.1024 179.9641 0.4303 0.4868 -179.047 -76.2443 42.5794 167.4008 37.9216 156.7453 -78.4333 157.7776 -83.3987 41.4227 -46.1229 77.7817 -169.4545 -162.7937 -38.8891 73.8747 76.723 -159.3724 -46.6086 74.2787 -161.6857 -42.9668 -41.6669 82.3687 -158.9124 -167.2467 -43.2111 75.5078 148.0444 -93.7705 27.4756 26.7217 144.9067 -93.8471 -86.1961 31.9889 153.2351 62.4349 -57.9894 -177.2269 -60.4567 179.119 59.8815 -179.4085 60.1672 -59.0703 61.8346 -57.8324 -177.3263 177.6006 57.9336 -61.5603 -59.8854 -179.5524 60.9538 1.6204 -178.7162 -177.9888 1.6746 178.7935 -1.3278 -0.8424 179.0364 1.6695 -178.4792 -178.6869 1.1644 -175.1657 -55.6828 65.5708 63.844 -176.6731 -55.4195 -60.1021 59.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-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 0 378.1858999999998 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231666 0.000000 3.177099 2.324517 0.000000 3.470368 2.448841 4.395574 0.000000 4.156396 5.106041 6.557596 2.934514 0.000000 6.175114 8.615156 9.333438 7.119531 4.570244 0.000000 4.530148 7.572591 7.290578 7.322456 6.207675 4.250189 0.000000 8.383668 11.328677 11.374659 10.482172 8.408921 4.150544 4.192111 0.000000 7.393452 10.420203 10.086056 10.061342 8.544127 5.131972 2.865964 2.291233 0.000000 2.346644 4.626904 5.372051 3.465207 2.317777 4.070659 4.101635 7.076801 6.712864 0.000000 4.752701 6.723172 7.750416 4.966314 2.309544 2.260744 4.792559 6.201626 6.648228 2.409814 0.000000 6.174283 9.112646 9.212296 8.298694 6.398909 2.769174 2.310621 2.229613 2.379563 4.879076 4.348185 0.000000 2.426241 1.423656 2.838347 2.421819 4.450866 7.477099 6.374338 10.071215 9.182235 3.631541 5.732298 7.877865 0.000000 1.469397 2.499060 2.480920 3.569787 4.947528 7.141305 5.248222 9.210602 8.072164 3.389521 5.716256 7.037955 1.548232 0.000000 2.423114 2.382538 3.986667 1.412850 2.903758 6.343795 6.076102 9.397026 8.833439 2.543107 4.393858 7.198941 1.555215 2.446314 0.000000 1.417761 3.219972 3.988858 2.431561 2.784419 5.587414 5.038447 8.444348 7.827350 1.519612 3.792757 6.220061 2.461399 2.378650 1.562429 0.000000 2.385234 2.848524 1.431019 4.581105 6.256720 8.414119 6.014862 10.149455 8.770714 4.672737 7.065787 8.029147 2.602310 1.529612 3.742055 3.538701 0.000000 3.817998 1.445566 1.435466 3.854896 6.444695 9.694825 8.096782 12.070355 10.926871 5.679119 7.926900 9.875406 2.452876 2.892859 3.704733 4.242832 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2.781274 3.167503 4.292710 5.071607 2.787532 2.218842 1.103654 3.533206 6.933902 7.338263 8.257300 9.096974 8.947520 11.305564 13.729614 14.374421 2.324192 3.564976 4.685186 5.472594 2.290853 3.829723 0.000000 5.371992 2.732114 3.443500 4.788335 7.388932 11.077394 9.715988 13.624062 12.623877 7.020458 9.089780 11.391792 3.386231 4.286663 4.692126 5.575736 4.036016 2.174656 1.103126 2.815688 7.819787 7.742080 9.168290 9.824702 10.051240 12.498036 14.930591 15.537487 3.043170 4.926193 5.322827 5.679742 3.865801 5.077697 1.785907 0.000000 5.429351 3.444607 2.750408 5.977325 8.327908 11.559331 9.546494 13.685554 12.416287 7.498638 9.756910 11.476456 4.038193 4.315235 5.532482 6.056811 3.441899 2.174388 1.103154 2.806816 8.050497 8.460415 9.419881 10.292962 10.086730 12.457035 14.902284 15.411243 3.885982 4.948589 6.146774 6.191286 3.105751 4.288490 1.785300 1.794685 0.000000 5.294395 2.638347 3.364250 4.769280 6.933959 10.873441 9.855849 13.639983 12.784466 6.809240 8.783469 11.396534 4.055991 4.872943 4.954421 5.310029 4.591658 2.166713 2.819451 1.102209 7.739909 7.406380 9.086201 9.627791 10.083809 12.569488 14.987279 15.386464 4.400663 5.872002 5.950355 4.898346 4.997906 5.378174 3.837494 2.621641 3.164855 0.000000 4.292926 2.588705 2.593244 4.789617 6.393070 9.893237 8.669924 12.452480 11.548026 5.919272 7.954813 10.239968 3.932344 4.286160 4.677769 4.484765 3.915966 2.153361 3.504103 1.101313 6.702980 6.653118 8.026090 8.659037 8.934196 11.365725 13.761940 14.033590 4.655499 5.386282 5.731650 3.931751 4.645953 4.410585 4.354466 3.809158 3.806701 1.793865 0.000000 5.332451 3.364755 2.637422 5.953934 7.912891 11.341938 9.663579 13.675604 12.553117 7.281758 9.453027 11.456146 4.602924 4.880751 5.743550 5.795674 4.062419 2.165081 2.825773 1.102453 7.950711 8.136765 9.316987 10.083524 10.094494 12.502803 14.932611 15.232186 5.012432 5.872850 6.683223 5.467545 4.422516 4.620534 3.836455 3.190121 2.618846 1.800506 1.793278 0.000000 3.977791 3.569432 5.677891 1.001245 1.842001 6.312714 7.205033 9.842549 9.787674 3.106867 4.022055 7.761883 3.301762 4.316044 1.975444 2.627675 5.608849 5.051143 5.861034 5.601985 4.459230 2.744255 5.368316 5.230877 6.787006 9.136574 11.319253 11.997046 3.815571 4.754926 2.467392 2.608086 6.253129 6.252674 5.860802 5.761711 6.913200 5.504119 5.354338 6.690418 0.000000 2.216197 5.145326 5.119093 5.038134 4.456524 4.584985 2.434333 6.258977 5.335667 2.105255 3.804439 4.027299 4.286385 3.267624 3.803468 2.677733 4.204251 5.833391 6.788517 6.802487 1.093053 3.396830 2.153983 3.455764 2.644936 5.103938 7.546131 8.069244 5.059229 3.137801 3.689810 3.423642 4.950605 3.901418 6.428875 7.474019 7.480998 7.495206 6.393641 7.479033 5.008899 0.000000 5.670062 7.207846 8.545546 5.155383 2.530080 2.503547 5.754029 6.496770 7.318870 3.283109 1.026208 4.937050 6.565299 6.684787 5.085883 4.554543 8.063911 8.533559 9.530622 9.149415 3.738919 2.060581 3.347179 2.091831 4.695207 6.289165 7.967866 8.639999 7.201280 6.705300 4.862869 4.710116 8.829534 8.196268 9.333270 9.717663 10.506600 9.346858 8.599128 10.146617 4.304635 4.830374 0.000000 6.547662 9.217902 9.567112 8.070357 6.070911 1.860696 3.252151 2.314996 3.266192 4.869214 3.809004 1.039291 8.291504 7.591383 7.261305 6.321348 8.663199 10.158659 11.107354 11.023795 3.894547 4.889487 2.517496 2.402056 2.086715 2.095882 3.807083 4.567116 8.925860 7.236014 6.800968 6.826158 9.320827 8.315765 10.684612 11.659115 11.886982 11.587078 10.477110 11.792037 7.558677 4.474896 4.262402 0.000000 9.788156 12.678336 12.476977 11.942593 10.258776 6.038652 5.284491 2.120326 2.473054 8.723995 8.057594 3.904873 11.629549 10.597591 10.907793 10.003467 11.358670 13.351448 14.136298 14.349416 7.479192 9.037465 6.313732 6.643821 5.032897 2.573859 1.104443 2.189081 12.136466 10.007202 10.326227 10.632796 11.801471 10.767263 13.556602 14.855374 14.752077 15.070642 13.878207 14.942169 11.582415 7.577055 8.503330 4.284287 0.000000 10.475123 13.275888 13.346585 12.212741 10.223702 5.664757 6.231712 2.049817 3.779491 9.044296 7.912854 4.278759 12.258816 11.391119 11.341394 10.452137 12.303467 14.099707 14.954431 15.032572 7.947022 9.080007 6.632515 6.564187 5.632897 3.281516 1.101612 2.197819 12.793482 10.861194 10.759891 10.999181 12.824246 11.795119 14.419643 15.587343 15.655051 15.672639 14.501173 15.713771 11.719511 8.276094 8.148560 4.219221 1.809058 0.000000 11.279087 14.219678 13.921373 13.533769 11.601149 7.234757 6.880396 3.443818 4.143227 10.177595 9.353683 5.405764 13.337200 12.286278 12.572861 11.467226 12.957213 14.864244 15.813987 15.688360 8.972750 10.406506 7.781317 7.971374 6.582957 4.180709 2.169174 1.105952 13.979913 11.854363 12.141676 11.909648 13.526785 12.267363 15.354074 16.557393 16.390806 16.442404 15.080414 16.247549 13.086296 9.103271 9.703229 5.623335 2.550658 2.537837 0.000000 10.331942 13.201261 13.079369 12.373734 10.263245 5.902847 6.249454 2.726427 4.010797 9.027855 8.016009 4.495393 12.406497 11.468013 11.526056 10.363745 12.225830 13.936581 14.985266 14.665114 7.933333 9.119248 6.697757 6.701241 5.716544 3.605690 2.183613 1.103628 13.120984 11.148539 11.173329 10.700143 12.901156 11.593216 14.608047 15.670044 15.615363 15.365430 13.990138 15.283285 11.846120 8.209038 8.291748 4.500168 3.106444 2.551451 1.790438 0.000000 9.686699 12.650586 12.243694 12.152576 10.343513 6.299223 5.354207 2.802313 2.851904 8.755850 8.201697 4.184073 11.831515 10.727664 11.145204 9.961751 11.323976 13.230700 14.216827 14.018921 7.514150 9.122840 6.429408 6.821758 5.174074 3.014991 2.181493 1.102880 12.524032 10.361376 10.797306 10.377080 11.930892 10.596772 13.801612 14.989380 14.758597 14.804908 13.400516 14.544306 11.755757 7.554622 8.680187 4.599403 2.513131 3.110301 1.788531 1.797041 0.000000 0.3950715 0.0669423 0.0592258 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= 300 300 300 300 300 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 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 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= 22155 NPrTT= 114177 LenC2= 16314 LenP2D= 49693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.26D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1461.12818392930 -1460.28021053055 0.847973398745 -1461.45222477754 -1.172014246987 -1461.73167480856 -0.279450031026 -1461.76265948536 -0.030984676796 -1461.81083115356 -0.048171668204 -1461.81450220191 -0.003671048349 -1461.81480967243 -0.000307470516 -1461.81486252620 -0.000052853771 -1461.81487011720 -0.000007590997 -1461.81507922920 -0.000209112007 -1461.81508482722 -0.000005598015 -1461.81508245342 0.000002373798 -1461.81508558851 -0.000003135086 -1461.81508567895 -0.000000090445 -1461.81508568143 -0.000000002476 -1461.81508568192 -0.000000000497 -1461.81508568200 -0.000000000076 -1461.81508568201 -0.000000000010 -1461.81508568 19 1.456684495764e+03 -8.887143242111e+03 3.236834436676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 5.11322727e-01 -2.48617948e-01 -9.56984179e-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 8 8 8 8 8 8 8 8 7 7 7 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 0.000111504 -0.000759971 0.012297559 0.008665321 -0.017501232 -0.000712608 0.006873148 0.002769813 0.025177221 0.013712705 -0.027050385 -0.004653738 0.051857099 -0.045898985 -0.008272134 -0.077515164 -0.018407310 -0.018905115 0.022697700 0.065536899 0.022095787 0.001167407 -0.016991760 -0.005417858 0.005105821 0.064337275 0.017792949 -0.015039423 -0.006573391 -0.001866388 0.008855670 0.014874903 0.007659208 0.000022113 -0.006344494 -0.001256142 -0.005954659 0.005212885 -0.011522379 -0.008131870 0.011410267 -0.002992249 -0.003792882 -0.002697564 0.001217133 -0.013727116 -0.004436838 0.000660815 -0.005209961 0.015233405 0.003026191 0.004811577 -0.005852052 0.004549511 0.009006199 0.005856514 -0.004424364 0.012372135 -0.007875165 0.007016189 0.013588308 0.000155593 0.002260758 -0.041009884 0.043630025 0.008960024 -0.006866498 0.000623758 -0.000706316 0.068621375 -0.000881988 0.011184100 -0.031996229 -0.049242215 -0.018364250 0.011339931 -0.058149191 -0.015471932 -0.004030300 -0.005447086 -0.009302964 -0.001423299 0.004983403 0.011100252 -0.007566136 0.000948190 -0.000505811 0.006896598 0.001905788 -0.001691104 -0.005073609 0.006418476 0.004002275 0.000489384 -0.001800785 -0.011868701 -0.004747793 0.003580579 -0.002826413 -0.003248629 0.002514763 -0.011407726 -0.007262110 0.002402269 -0.003445912 0.001919074 -0.002922066 -0.001295855 0.001722196 0.001988468 0.003030366 -0.001361366 0.002680810 -0.002894821 -0.001595833 0.003195833 -0.001099479 0.005841513 0.003144245 -0.001843209 -0.000663374 0.006556867 0.001742152 -0.003756954 -0.013274003 -0.005656629 0.001104795 0.007365548 0.002458757 0.006372515 0.008669852 0.002556986 -0.002892554 0.000981187 0.000692778 -0.004583546 0.006850474 0.002038138 -0.005742795 0.001914920 -0.001282313 -0.000850575 -0.005255003 -0.000624639 0.000888471 0.001618473 -0.001208096 0.077515164 0.017252765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1461.85703974913 -1461.85716272597 -0.000122976848 -1461.85716133467 0.000001391305 -1461.85744665603 -0.000285321363 -1461.85745046550 -0.000003809472 -1461.85744757482 0.000002890679 -1461.85745213696 -0.000004562136 -1461.85745227935 -0.000000142387 -1461.85745228314 -0.000000003793 -1461.85745228372 -0.000000000578 -1461.85745228372 -0.000000000005 -1461.85745228389 -0.000000000167 -1461.85745228 12 1.455425886253e+03 -8.843103337050e+03 3.215257723397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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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0.024677 0.029818 0.042657 0.044601 0.051096 0.057896 0.065641 0.070093 0.074615 0.084470 0.091756 0.094671 0.096422 0.102993 0.105584 0.106142 0.114129 0.118065 0.122394 0.124547 0.134061 0.136074 0.138609 0.143088 0.149417 0.153653 0.157249 0.162424 0.163976 0.167319 0.170576 0.177272 0.179393 0.183534 0.190141 0.191420 0.194693 0.197463 0.200220 0.203696 0.206157 0.213972 0.216803 0.221986 0.225160 0.239240 0.244026 0.248186 0.253884 0.257426 0.263675 0.265177 0.271243 0.275691 0.280406 0.283310 0.288073 0.293640 0.301348 0.304032 0.311045 0.317074 0.319113 0.321110 0.327543 0.331578 0.335693 0.337062 0.343134 0.348708 0.356425 0.361105 0.365415 0.371541 0.376776 0.385107 0.392007 0.393934 0.400232 0.409566 0.421802 0.425833 0.432533 0.435091 0.445949 0.446816 0.453099 0.454827 0.464649 0.476976 0.492273 0.496079 0.515689 0.519648 0.525970 0.538588 0.549917 0.561312 0.569766 0.572214 0.599300 0.602601 0.609965 0.635471 0.654781 0.668124 0.679678 0.713620 0.722164 0.724876 0.734524 0.746732 0.754810 0.766541 0.773251 0.778883 0.780351 0.786241 0.799410 0.803388 0.810582 0.819840 0.830457 0.835833 0.856897 0.864305 0.877453 0.885739 0.888143 0.911615 0.916952 0.921085 0.928938 0.938246 0.941908 0.950144 0.959565 0.969804 0.973689 0.988446 0.998204 1.013929 1.018842 1.022117 1.024872 1.032349 1.050218 1.069424 1.074830 1.080213 1.086485 1.091817 1.092288 1.101521 1.106300 1.113641 1.118416 1.130075 1.136059 1.168572 1.178845 1.184340 1.209493 1.228416 1.245542 1.258779 1.262192 1.279683 1.299024 1.321262 1.358991 1.392286 1.424575 1.475002 1.512541 1.637797 1.649322 1.660704 1.706752 1.708847 1.723863 1.766262 1.808064 1.872482 22.271872 22.354049 22.385368 22.398780 22.468593 22.489180 22.503300 22.529966 22.535994 22.547877 22.596895 22.612973 22.613786 22.633079 22.638340 22.689685 31.416821 31.447735 31.486348 41.495416 41.508291 41.515662 41.529424 41.537053 41.540760 41.548647 41.562114 41.580227 29.116539 29.116154 29.117246 29.117250 29.116221 29.116761 29.117065 29.117008 29.117042 22.044092 22.043323 22.043226 15.958194 15.956346 15.958902 15.957300 15.959423 15.962829 15.953691 15.958153 15.958037 15.957169 15.957561 15.952028 15.959792 15.955400 15.956847 15.954518 2.229298 2.406711 2.267794 2.523069 2.389429 2.546206 2.475799 2.339797 2.805218 2.684038 2.218037 2.214344 1.790759 1.684258 1.833417 1.604232 1.659184 1.712800 1.758321 1.530899 1.623340 1.802651 1.627448 1.641206 1.679331 1.581838 1.589683 1.590197 1.624378 1.498980 1.612885 1.724817 1.477888 1.438405 1.504873 1.736693 1.637605 1.469901 1.666246 1.428618 1.426432 1.781175 1.390904 1.654110 1.523866 2.208226 1.606793 2.046917 1.484419 1.443389 1.469090 2.283448 1.356003 1.472327 1.443550 1.258287 1.690532 1.512361 1.667524 1.595692 1.475835 2.085351 2.195814 1.704247 2.182897 2.314308 2.264445 2.308884 2.283981 2.289748 2.172512 2.133468 2.381851 2.234130 2.265770 2.432552 2.543397 1.859190 2.269364 2.331056 2.437469 2.264810 1.922062 2.182072 1.922613 1.693561 2.319445 2.208877 1.643455 1.676603 1.804345 1.983459 1.687678 1.541961 1.668202 1.651618 1.472439 1.841839 1.388439 1.952383 1.495546 1.623652 2.016889 1.679420 1.784987 2.044021 2.072009 2.005160 0.969791 1.359307 1.458778 1.721586 1.476804 1.472362 1.673349 1.792412 1.541057 1.332348 1.343496 1.375162 1.488274 1.813647 1.497019 1.615860 2.152526 1.715445 1.879415 1.984229 1.746465 1.578262 1.652125 1.774810 1.842406 1.826657 1.870763 1.771611 1.742332 1.618752 1.693420 1.844379 1.703122 1.827876 1.974173 1.791698 1.751400 1.886037 1.726438 2.027571 2.168568 1.698991 2.198103 2.457853 2.177638 1.953062 2.224344 1.952873 2.200697 2.046000 2.241100 2.012844 2.391365 2.148592 2.535168 2.108221 2.389294 1.886462 2.410949 1.932282 1.973876 2.149274 2.099361 2.717372 2.062351 2.040052 2.276687 2.338733 2.437570 2.427104 3.156697 2.147495 2.080535 2.143001 2.174536 2.211447 2.359051 2.127727 2.534126 2.311849 2.415877 2.616373 2.703116 2.689677 2.491580 2.632114 2.624785 2.704320 2.602241 2.688514 2.703453 2.703616 2.684343 2.562589 2.611475 2.708838 2.641449 2.843674 2.792112 2.658025 2.861497 2.919894 2.790169 2.871736 2.973155 2.911385 2.908603 2.895129 2.985725 2.949108 2.753620 2.866120 2.936257 2.862664 2.932379 2.916804 2.803985 2.985042 2.916821 2.719848 2.934665 2.896957 2.766173 2.641466 2.663948 2.588065 2.797686 2.853895 2.841985 2.741745 2.655904 2.814892 2.754266 2.909057 2.819877 2.967169 3.038083 2.982385 3.219617 2.961955 3.154350 3.115280 2.901308 3.185866 3.445110 3.557870 3.519930 3.810738 3.363037 5.115857 5.123570 5.094168 5.294044 5.207019 5.269025 5.000765 5.258306 5.461468 57.404180 57.400125 57.396192 57.410219 57.405584 57.406230 57.416069 57.397755 57.400463 57.400242 57.388035 57.382619 57.380608 57.378394 57.392582 57.398652 80.074271 80.074140 80.074556 105.845421 105.847206 105.846158 105.843729 105.842401 105.844618 105.843917 105.842572 105.843995 1.455425886253D+03 PT20230S 2018-04-19T02:36:48.000+02:00 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 O O O O O O O O N N N 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 -0.291851 -0.236966 -0.232247 -0.404947 -0.236219 -0.241182 -0.194977 -0.291698 -0.179025 -0.215892 -0.433301 -0.491509 -0.140594 -0.054594 -0.162415 -0.065551 -0.391253 0.456382 -0.762821 -0.811355 -0.145950 0.227255 -0.012337 0.171636 0.207979 0.293672 -0.252242 -0.688114 0.239586 0.238715 0.245592 0.302512 0.198728 0.257527 0.226786 0.249097 0.246970 0.267441 0.253630 0.219043 0.379433 0.333578 0.366151 0.393331 0.228055 0.219690 0.222278 0.229097 0.262878 0.00000 -18.77842 -18.76312 -18.75720 -18.75502 -14.11308 -14.09412 -14.04756 -10.09180 -10.05728 -10.05573 -10.03280 -10.03036 -10.01613 -10.00251 -9.99088 -9.98912 -9.98460 -9.96898 -9.96135 -9.95639 -9.90514 -9.89178 -9.88951 -1.03494 -1.01512 -1.00438 -0.99557 -0.97784 -0.96769 -0.94604 -0.93589 -0.93322 -0.92110 -0.89168 -0.86150 -0.77419 -0.75976 -0.72162 -0.70223 -0.70090 -0.67300 -0.66217 -0.64423 -0.64037 -0.61812 -0.58799 -0.57332 -0.56495 -0.55733 -0.52936 -0.52065 -0.51509 -0.50478 -0.50005 -0.48632 -0.47800 -0.46122 -0.45830 -0.45510 -0.45090 -0.44922 -0.43409 -0.42677 -0.42564 -0.41575 -0.41080 -0.40933 -0.40332 -0.39689 -0.39229 -0.38779 -0.37936 -0.37486 -0.37324 -0.36830 -0.36550 -0.35821 -0.34797 -0.34419 -0.33938 -0.33856 -0.33514 -0.33266 -0.32774 -0.30605 -0.30169 -0.29901 -0.28609 -0.28082 -0.27549 -0.26294 -0.25668 -0.25458 -0.24938 -0.24402 -0.24136 -0.23375 -0.23136 -0.22565 -0.21670 -0.11945 -0.09058 -0.05238 -0.00110 0.00631 0.02468 0.02982 0.04266 0.04460 0.05110 0.05790 0.06564 0.07009 0.07462 0.08447 0.09176 0.09467 0.09642 0.10299 0.10558 0.10614 0.11413 0.11806 0.12239 0.12455 0.13406 0.13607 0.13861 0.14309 0.14942 0.15365 0.15725 0.16242 0.16398 0.16732 0.17058 0.17727 0.17939 0.18353 0.19014 0.19142 0.19469 0.19746 0.20022 0.20370 0.20616 0.21397 0.21680 0.22199 0.22516 0.23924 0.24403 0.24819 0.25388 0.25743 0.26368 0.26518 0.27124 0.27569 0.28041 0.28331 0.28807 0.29364 0.30135 0.30403 0.31104 0.31707 0.31911 0.32111 0.32754 0.33158 0.33569 0.33706 0.34313 0.34871 0.35643 0.36111 0.36542 0.37154 0.37678 0.38511 0.39201 0.39393 0.40023 0.40957 0.42180 0.42583 0.43253 0.43509 0.44595 0.44682 0.45310 0.45483 0.46465 0.47698 0.49227 0.49608 0.51569 0.51965 0.52597 0.53859 0.54992 0.56131 0.56977 0.57221 0.59930 0.60260 0.60997 0.63547 0.65478 0.66812 0.67968 0.71362 0.72216 0.72488 0.73452 0.74673 0.75481 0.76654 0.77325 0.77888 0.78035 0.78624 0.79941 0.80339 0.81058 0.81984 0.83046 0.83583 0.85690 0.86431 0.87745 0.88574 0.88814 0.91162 0.91695 0.92109 0.92894 0.93825 0.94191 0.95014 0.95956 0.96980 0.97369 0.98845 0.99820 1.01393 1.01884 1.02212 1.02487 1.03235 1.05022 1.06942 1.07483 1.08021 1.08648 1.09182 1.09229 1.10152 1.10630 1.11364 1.11842 1.13008 1.13606 1.16857 1.17885 1.18434 1.20949 1.22842 1.24554 1.25878 1.26219 1.27968 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13240 0.85929 0.94508 0.93342 1.22291 0.97075 1.21502 0.42212 0.19132 0.39056 1.13243 0.85924 0.94716 0.93935 1.13920 1.11172 1.15151 0.32405 0.33988 0.30321 1.13242 0.85929 0.94895 0.91436 1.08596 1.19370 1.12605 0.27979 0.33838 0.34973 1.13231 0.85946 0.94417 0.91252 1.15521 0.95570 1.34253 0.39372 0.19949 0.51429 1.13247 0.85925 0.96494 0.87403 1.14387 1.16082 1.08949 0.32149 0.34401 0.40314 1.13251 0.85919 0.96956 0.87870 1.05973 1.26117 1.05810 0.23992 0.43047 0.39086 1.13254 0.85914 0.97801 0.85820 1.28842 1.06793 1.01465 0.42405 0.23743 0.35918 1.13240 0.85931 0.95022 0.89403 0.96984 1.17820 1.26745 0.17341 0.39493 0.47678 1.13255 0.85913 0.98005 0.84688 1.29998 1.03408 1.04179 0.42220 0.21822 0.37611 1.15923 0.83095 0.83144 0.70652 0.98690 0.98331 1.11186 0.11251 0.06274 0.39464 1.15919 0.83105 0.83163 0.73614 0.96693 1.01688 1.13526 0.03732 0.24719 0.44260 1.15915 0.83107 0.82832 0.74023 0.95947 1.03369 1.13259 0.10502 0.21238 0.45674 1.17441 0.81394 0.74122 0.57871 0.83092 0.87416 0.85712 0.05448 0.06252 0.12102 1.17447 0.81400 0.74577 0.56125 0.81333 0.87703 0.85243 0.10343 0.02442 0.08982 1.17441 0.81397 0.73801 0.58389 0.86366 0.79293 0.90039 0.11201 0.03923 0.13979 1.17453 0.81395 0.75426 0.58214 0.77120 0.78759 0.94580 0.04898 0.05899 0.13318 1.17437 0.81411 0.74257 0.62965 0.84317 0.88759 0.87350 0.12847 0.11744 0.15630 1.17468 0.81389 0.77125 0.40714 0.79337 0.75187 0.86981 0.00978 0.03753 0.04016 1.17421 0.81433 0.72698 0.68303 0.90193 0.92204 0.90380 0.18159 0.21401 0.18280 1.17420 0.81423 0.72766 0.69939 0.92106 0.92126 0.88943 0.20697 0.19301 0.16660 1.17442 0.81393 0.76877 0.53383 0.89641 0.94244 0.73504 -0.00711 0.13737 0.16242 1.17442 0.81437 0.79297 0.13389 0.86456 0.84964 0.79857 0.02722 0.13843 0.14855 1.17422 0.81395 0.74193 0.49480 0.90647 0.88351 0.85885 -0.07889 -0.06125 0.25102 1.17451 0.81391 0.78795 0.24277 0.83505 0.89604 0.76316 0.04708 0.12346 0.15969 1.17451 0.81401 0.78968 0.22305 0.85881 0.87837 0.75596 0.08756 0.05456 0.15551 1.17452 0.81429 0.80208 0.13724 0.82816 0.85570 0.78134 0.07959 0.08086 0.14872 1.17445 0.81420 0.75159 0.60202 0.71099 0.93090 0.92997 0.06694 0.16023 0.11175 1.17423 0.81441 0.72794 0.67347 0.91975 0.93490 0.86396 0.20823 0.22633 0.11988 0.51402 0.22899 0.51318 0.25833 0.51256 0.27454 0.50770 0.18997 0.51216 0.29310 0.50979 0.23237 0.51414 0.26814 0.50657 0.24872 0.50704 0.25260 0.50729 0.27066 0.50664 0.24319 0.50767 0.27443 0.46318 0.15599 0.49455 0.16372 0.47777 0.14699 0.46156 0.13905 0.51045 0.25408 0.51594 0.26006 0.50701 0.27609 0.50852 0.26394 0.50786 0.23945 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 O O O O O O O O N N N 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 -0.282863 -0.247737 -0.228629 -0.409402 -0.293508 -0.280223 -0.219550 -0.296560 -0.210991 -0.180095 -0.404191 -0.458650 -0.108496 -0.055961 -0.158299 -0.070632 -0.367168 0.330509 -0.704716 -0.713811 -0.157521 0.257385 0.015393 0.156365 0.207984 0.297517 -0.253053 -0.663097 0.256988 0.228490 0.212900 0.302334 0.194738 0.257843 0.217721 0.244706 0.240356 0.222048 0.250167 0.217897 0.380835 0.341740 0.375239 0.399393 0.235465 0.224005 0.216901 0.227543 0.252689 0.00000 6.76599889e-01 -1.24522677e-01 -8.84069604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7197 -0.3165 -2.2471 2.8473 -145.2656 -174.1211 -162.1750 23.1070 -4.2237 -9.4221 15.2550 -13.6005 -1.6545 23.1070 -4.2237 -9.4221 -154.3109 -39.9907 136.4626 41.7726 85.3343 44.1835 -8.8319 -5.0997 42.3343 -26.2976 -15442.0585 -2656.1492 -858.9537 37.7075 -115.6010 229.7082 -306.6791 -213.0334 -327.1971 -3839.9705 -3276.3568 -586.5479 -307.6920 -69.5646 -10.9124 0 -1461.8574523 5.929E-9 4.995E-5 11.3417007,-10.1116562,-1.2300445,17.179502,-3.1402327,-7.0051067 C01 [X(C16H21N3O9)] 0.6765999 -0.1245227 -0.8840696 @ -0.000037075 -0.000103018 -0.000041113 -0.000044415 0.000131407 -0.000083331 0.000031155 -0.000022604 0.000062295 -0.000046989 -0.000008536 -0.000041392 -0.000012542 -0.000015312 0.000041749 -0.000006130 -0.000023710 0.000038161 0.000000875 -0.000013668 0.000036237 0.000017082 -0.000002609 0.000027656 0.000017250 0.000021088 0.000002468 -0.000126492 -0.000042764 0.000081233 -0.000009438 -0.000016732 0.000110530 0.000026739 0.000007459 -0.000056567 0.000128863 -0.000146426 0.000110768 -0.000047340 0.000175131 0.000025031 -0.000033105 -0.000022817 -0.000018250 0.000182399 0.000046306 0.000031739 -0.000053515 0.000004341 -0.000078681 -0.000025099 -0.000053001 0.000009986 0.000008618 0.000021763 0.000000094 0.000067095 -0.000018778 0.000010263 0.000012969 0.000000069 -0.000046515 0.000058025 0.000046067 -0.000160757 0.000020027 -0.000020308 0.000097017 0.000018968 0.000029747 -0.000213051 -0.000017623 0.000059183 -0.000072391 -0.000028210 -0.000026008 0.000022071 -0.000008764 -0.000011605 -0.000034456 -0.000008154 0.000007020 -0.000021599 -0.000015878 0.000030506 -0.000040756 0.000008035 -0.000020012 0.000011823 0.000006773 0.000008871 -0.000001073 -0.000066107 -0.000003495 0.000008625 0.000002780 0.000000998 -0.000008672 0.000008554 0.000006284 -0.000003009 0.000000205 -0.000026372 0.000000371 -0.000004290 0.000014283 -0.000013771 -0.000008339 -0.000001643 0.000004439 -0.000016451 0.000005675 0.000007410 -0.000003507 0.000003940 0.000007145 -0.000004616 -0.000003995 -0.000000031 0.000035914 0.000016668 0.000055823 0.000004119 0.000001412 0.000014288 -0.000002193 -0.000001993 0.000007943 -0.000014698 -0.000021828 0.000091008 0.000006883 -0.000005871 0.000001669 -0.000017220 0.000019395 0.000003247 -0.000009130 -0.000011256 0.000012516 0.000002550 -0.000010280 0.000004662 0.000001443 -0.000002970 -0.000002852 378.1858999999998 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298535 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H21N3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.1858999999998 0 1 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31677.inp" -scrdir="/scratch/" chk=000298535-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 000298535 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 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000514 0.000109 0.081202 0.024629 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.112497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2710.5623076679 322 756 322 105 105 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 0 378.1858999999998 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992811 0.000000 3.088003 2.422367 0.000000 3.666516 2.735364 4.958846 0.000000 4.218184 4.924714 6.623745 2.743289 0.000000 6.269457 8.559798 9.348028 6.981700 4.657012 0.000000 4.580429 7.534905 7.197172 7.336027 6.317917 4.342758 0.000000 8.452687 11.271988 11.335620 10.306875 8.385290 4.003560 4.298736 0.000000 7.514061 10.463553 10.084752 10.043742 8.624472 5.096509 2.939897 2.354337 0.000000 2.393843 4.449493 5.368118 3.411297 2.353927 4.124473 4.160790 7.061809 6.773821 0.000000 4.748929 6.545964 7.705011 4.753529 2.335191 2.324139 4.830322 6.116853 6.641558 2.361335 0.000000 6.208541 9.022977 9.129686 8.162518 6.424229 2.737695 2.365661 2.250970 2.390933 4.869497 4.311053 0.000000 2.400992 1.465265 2.917632 2.466294 4.512786 7.720892 6.591292 10.299747 9.480334 3.720991 5.840290 8.070848 0.000000 1.503116 2.479549 2.500617 3.692140 5.038505 7.352219 5.430327 9.421670 8.339389 3.496278 5.803026 7.203088 1.544545 0.000000 2.425878 2.426678 4.154694 1.433160 3.015643 6.454138 6.117229 9.402580 8.904672 2.580352 4.435781 7.203385 1.543414 2.398087 0.000000 1.447518 2.949417 3.999828 2.542683 2.805379 5.642013 5.080414 8.445988 7.902942 1.520438 3.749837 6.213299 2.413256 2.403103 1.570314 0.000000 2.470103 2.883395 1.465210 4.915614 6.395716 8.602714 6.132603 10.334970 8.992905 4.803113 7.155606 8.157101 2.587233 1.531019 3.785325 3.647910 0.000000 3.639633 1.485082 1.478281 4.215889 6.333570 9.691770 8.098517 12.085858 11.032279 5.576528 7.804592 9.842362 2.477778 2.900792 3.775455 4.077550 2.465419 0.000000 4.706702 2.498875 2.499688 4.908492 7.322245 10.678409 8.952075 12.985290 11.851286 6.611878 8.813555 10.760404 3.033107 3.565287 4.503842 5.170673 3.048541 1.542257 0.000000 4.610577 2.386820 2.387527 4.878832 6.861576 10.460888 9.092528 12.992778 12.010879 6.381393 8.493253 10.756306 3.741915 4.230236 4.759613 4.878419 3.734384 1.523626 2.564383 0.000000 2.684643 5.352460 5.758914 4.686915 3.600776 3.657549 2.784113 5.932924 5.434490 1.378793 2.712749 3.690105 4.498939 3.813031 3.641257 2.530920 4.961163 6.266481 7.259187 7.165167 0.000000 3.702459 5.185344 6.498745 3.423051 1.266733 3.643875 5.083512 7.195677 7.360055 1.413202 1.393798 5.181181 4.564806 4.698543 3.136848 2.501438 6.064010 6.482468 7.502257 7.151768 2.435262 0.000000 4.063320 6.704441 7.123673 5.754365 4.144620 2.450800 2.413352 4.634968 4.487734 2.433073 2.419386 2.438502 5.815311 5.149640 4.837751 3.824815 6.282389 7.650246 8.623939 8.528753 1.384772 2.878174 0.000000 5.013594 7.297954 8.089649 5.835449 3.673795 1.272465 3.759915 4.716520 5.255976 2.856093 1.423273 2.899440 6.471228 6.106902 5.232068 4.374901 7.368254 8.419505 9.414842 9.203220 2.454339 2.528972 1.463232 0.000000 4.847653 7.712225 7.736592 7.079118 5.647671 3.089903 1.260858 3.615118 3.015459 3.768703 3.852450 1.402041 6.769442 5.832210 6.015322 4.984329 6.756616 8.474988 9.390070 9.415327 2.463699 4.381770 1.508667 2.627894 0.000000 7.318657 10.210225 10.104964 9.497415 7.829415 3.954484 2.962396 1.405787 1.245823 6.203466 5.707407 1.406819 9.233871 8.244155 8.473498 7.481247 9.069806 10.928624 11.804532 11.870088 4.952623 6.583296 3.794721 4.288884 2.504802 0.000000 9.758041 12.630473 12.548639 11.760561 9.876756 5.466719 5.386617 1.492563 2.783602 8.501084 7.608500 3.639128 11.643744 10.686125 10.813857 9.849530 11.510807 13.375955 14.248301 14.297962 7.322574 8.682374 6.068157 6.208890 4.921498 2.451057 0.000000 10.240051 13.165436 12.928263 12.452942 10.507319 6.186080 5.912958 2.491749 3.333080 9.092004 8.270705 4.357659 12.300295 11.280340 11.509582 10.390638 11.988135 13.839331 14.812670 14.649619 7.903558 9.312893 6.704268 6.890956 5.543210 3.204225 1.531144 0.000000 3.372556 2.137781 3.505547 2.895223 5.182917 8.363889 7.227279 10.889945 10.050996 4.547192 6.522985 8.701891 1.106969 2.219606 2.207443 3.396199 3.073959 2.882779 2.846613 4.232898 5.273961 5.296743 6.522368 7.151035 7.428446 9.830670 12.212566 12.963421 0.000000 2.131680 3.434617 3.435540 4.182356 5.342374 7.134640 5.007324 8.956712 7.816552 3.656274 5.803549 6.798856 2.202148 1.110001 2.800189 2.951595 2.171808 3.858209 4.223423 5.267644 3.723037 4.860084 4.926607 5.947675 5.460838 7.768225 10.177976 10.879865 2.478464 0.000000 2.875923 3.376997 4.885458 2.120120 3.190648 6.046710 5.769294 8.888826 8.434230 2.614089 4.208909 6.749578 2.162219 2.714119 1.116699 2.182938 4.218310 4.614048 5.119636 5.745464 3.464500 3.112728 4.505487 4.883793 5.624283 7.990213 10.282615 11.100819 2.437293 2.654049 0.000000 2.107997 2.948745 4.085411 2.651249 2.769520 6.020783 5.769299 8.981706 8.535248 2.136375 4.023662 6.785412 2.954110 3.140109 2.217222 1.105359 4.113237 4.062586 5.348314 4.518419 3.214847 2.747135 4.408422 4.795377 5.615562 8.071411 10.394680 10.819511 4.001904 3.895365 3.073130 0.000000 3.406999 3.446907 2.135509 5.472001 7.167589 9.323700 6.699632 10.909704 9.474678 5.617094 7.927513 8.776854 3.012375 2.159361 4.361425 4.512715 1.110711 2.857938 2.845032 4.228821 5.728769 6.855503 7.002904 8.109673 7.391828 9.623754 12.039846 12.590403 3.104770 2.386450 4.628595 5.076378 0.000000 2.584646 3.793407 2.050915 5.676561 6.776085 8.454773 5.565378 9.837051 8.347220 4.919321 7.235031 7.718206 3.501078 2.170167 4.465688 3.973630 1.101943 3.362846 4.055348 4.413913 4.810215 6.273500 6.051542 7.263505 6.324436 8.525605 10.942002 11.325453 4.082322 2.611591 4.842266 4.416536 1.797030 0.000000 4.528719 2.819595 2.808207 4.897263 7.264729 10.339499 8.474824 12.495984 11.318866 6.395765 8.585074 10.305337 2.781274 3.167503 4.292710 5.071607 2.787532 2.218842 1.103654 3.533206 6.933902 7.338263 8.257301 9.096974 8.947521 11.305564 13.729615 14.374421 2.324192 3.564975 4.685186 5.472594 2.290853 3.829722 0.000000 5.371992 2.732115 3.443501 4.788335 7.388933 11.077395 9.715989 13.624062 12.623877 7.020459 9.089780 11.391793 3.386231 4.286664 4.692126 5.575736 4.036017 2.174657 1.103127 2.815689 7.819787 7.742080 9.168290 9.824703 10.051241 12.498037 14.930592 15.537488 3.043170 4.926194 5.322827 5.679743 3.865802 5.077697 1.785908 0.000000 5.429351 3.444608 2.750408 5.977325 8.327909 11.559332 9.546494 13.685554 12.416287 7.498639 9.756910 11.476457 4.038193 4.315236 5.532482 6.056811 3.441900 2.174389 1.103154 2.806816 8.050497 8.460416 9.419882 10.292963 10.086731 12.457035 14.902284 15.411244 3.885983 4.948589 6.146775 6.191287 3.105752 4.288490 1.785301 1.794686 0.000000 5.294395 2.638347 3.364250 4.769280 6.933959 10.873440 9.855848 13.639982 12.784465 6.809240 8.783468 11.396534 4.055991 4.872943 4.954421 5.310029 4.591659 2.166713 2.819452 1.102208 7.739908 7.406380 9.086201 9.627791 10.083809 12.569488 14.987279 15.386464 4.400663 5.872001 5.950355 4.898346 4.997906 5.378173 3.837494 2.621641 3.164855 0.000000 4.292926 2.588705 2.593245 4.789617 6.393071 9.893238 8.669924 12.452479 11.548026 5.919272 7.954813 10.239969 3.932344 4.286160 4.677769 4.484765 3.915967 2.153361 3.504103 1.101312 6.702980 6.653118 8.026091 8.659038 8.934197 11.365726 13.761940 14.033590 4.655499 5.386283 5.731651 3.931752 4.645953 4.410585 4.354465 3.809158 3.806701 1.793865 0.000000 5.332451 3.364756 2.637422 5.953934 7.912891 11.341938 9.663578 13.675603 12.553116 7.281758 9.453026 11.456146 4.602924 4.880751 5.743550 5.795674 4.062419 2.165081 2.825774 1.102454 7.950711 8.136766 9.316987 10.083525 10.094494 12.502803 14.932611 15.232186 5.012432 5.872850 6.683224 5.467545 4.422516 4.620534 3.836454 3.190121 2.618846 1.800506 1.793278 0.000000 3.977791 3.569431 5.677890 1.001245 1.842001 6.312714 7.205032 9.842549 9.787673 3.106867 4.022054 7.761883 3.301762 4.316043 1.975444 2.627675 5.608849 5.051143 5.861034 5.601984 4.459230 2.744255 5.368316 5.230877 6.787006 9.136574 11.319253 11.997046 3.815571 4.754926 2.467392 2.608086 6.253128 6.252674 5.860802 5.761711 6.913201 5.504118 5.354339 6.690418 0.000000 2.216197 5.145326 5.119092 5.038134 4.456524 4.584986 2.434332 6.258976 5.335666 2.105255 3.804439 4.027299 4.286386 3.267624 3.803468 2.677734 4.204251 5.833391 6.788516 6.802487 1.093053 3.396830 2.153983 3.455765 2.644937 5.103938 7.546131 8.069244 5.059229 3.137801 3.689810 3.423642 4.950605 3.901418 6.428875 7.474020 7.480998 7.495206 6.393642 7.479033 5.008900 0.000000 5.670062 7.207846 8.545546 5.155383 2.530079 2.503547 5.754029 6.496770 7.318870 3.283109 1.026208 4.937050 6.565299 6.684787 5.085883 4.554543 8.063911 8.533558 9.530622 9.149414 3.738919 2.060581 3.347179 2.091832 4.695208 6.289165 7.967867 8.640000 7.201280 6.705301 4.862869 4.710116 8.829533 8.196268 9.333270 9.717663 10.506601 9.346858 8.599128 10.146616 4.304635 4.830375 0.000000 6.547662 9.217901 9.567111 8.070356 6.070910 1.860696 3.252150 2.314996 3.266191 4.869214 3.809004 1.039291 8.291504 7.591382 7.261305 6.321348 8.663198 10.158659 11.107354 11.023794 3.894546 4.889487 2.517496 2.402056 2.086715 2.095881 3.807083 4.567117 8.925859 7.236014 6.800967 6.826157 9.320826 8.315764 10.684612 11.659115 11.886982 11.587078 10.477110 11.792036 7.558677 4.474895 4.262402 0.000000 9.788156 12.678336 12.476977 11.942592 10.258776 6.038652 5.284492 2.120327 2.473054 8.723995 8.057594 3.904872 11.629550 10.597590 10.907793 10.003468 11.358669 13.351448 14.136297 14.349416 7.479192 9.037465 6.313731 6.643820 5.032896 2.573859 1.104444 2.189081 12.136466 10.007202 10.326226 10.632796 11.801471 10.767263 13.556602 14.855374 14.752077 15.070641 13.878207 14.942169 11.582415 7.577055 8.503331 4.284287 0.000000 10.475123 13.275887 13.346584 12.212740 10.223702 5.664756 6.231712 2.049817 3.779490 9.044296 7.912854 4.278758 12.258815 11.391118 11.341394 10.452137 12.303466 14.099706 14.954430 15.032571 7.947022 9.080006 6.632514 6.564186 5.632896 3.281516 1.101612 2.197819 12.793481 10.861194 10.759890 10.999180 12.824245 11.795119 14.419642 15.587343 15.655051 15.672638 14.501173 15.713770 11.719511 8.276093 8.148560 4.219221 1.809058 0.000000 11.279087 14.219678 13.921373 13.533768 11.601148 7.234757 6.880397 3.443818 4.143228 10.177595 9.353684 5.405764 13.337200 12.286277 12.572861 11.467226 12.957213 14.864244 15.813987 15.688360 8.972750 10.406506 7.781317 7.971374 6.582957 4.180710 2.169174 1.105952 13.979913 11.854363 12.141675 11.909648 13.526785 12.267364 15.354074 16.557394 16.390807 16.442403 15.080415 16.247549 13.086296 9.103271 9.703230 5.623336 2.550658 2.537837 0.000000 10.331943 13.201261 13.079369 12.373734 10.263244 5.902848 6.249454 2.726427 4.010798 9.027855 8.016010 4.495394 12.406498 11.468013 11.526057 10.363745 12.225830 13.936581 14.985266 14.665114 7.933334 9.119248 6.697757 6.701241 5.716544 3.605690 2.183613 1.103629 13.120984 11.148540 11.173329 10.700143 12.901156 11.593217 14.608048 15.670045 15.615364 15.365430 13.990138 15.283285 11.846120 8.209038 8.291748 4.500169 3.106445 2.551451 1.790438 0.000000 9.686699 12.650586 12.243694 12.152576 10.343512 6.299223 5.354208 2.802312 2.851905 8.755850 8.201697 4.184073 11.831515 10.727663 11.145204 9.961752 11.323976 13.230700 14.216827 14.018921 7.514151 9.122840 6.429408 6.821758 5.174073 3.014991 2.181492 1.102879 12.524032 10.361377 10.797306 10.377079 11.930892 10.596772 13.801612 14.989381 14.758597 14.804907 13.400516 14.544305 11.755757 7.554622 8.680187 4.599403 2.513131 3.110300 1.788531 1.797041 0.000000 C16H21N3O9 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 0 378.1858999999998 AuxInfo=1/0/N:28,19,20,27,21,17,23,14,15,13,24,25,16,22,26,18,11,12,10,4,6,7,5,9,8,3,1,2/E:(2,3)/CRV:5.3,7.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1/rA:49OOOOO1O1O1OO1NNNCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s13;s4s13;s1s10s15;s3s14;s2s3;s18;s18;s10;s5s10s11;s21;s6s11s23;s7s12s23;s8s9s12;s8;s27;s13;s14;s15;s16;s17;s17;s19;s19;s19;s20;s20;s20;s4;s21;s11;s12;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3950715 0.0669423 0.0592258 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= 22155 NPrTT= 114177 LenC2= 16314 LenP2D= 49693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.26D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1461.16272029577 -1460.12030217442 1.042418121348 -1461.19485603871 -1.074553864282 -1461.76014609927 -0.565290060563 -1461.77002035873 -0.009874259463 -1461.85246810042 -0.082447741692 -1461.85612468148 -0.003656581055 -1461.85700963773 -0.000884956250 -1461.85717432178 -0.000164684055 -1461.85721123936 -0.000036917573 -1461.85733892492 -0.000127685566 -1461.85733681805 0.000002106877 -1461.85734109828 -0.000004280239 -1461.85734476798 -0.000003669691 -1461.85734560967 -0.000000841698 -1461.85734563561 -0.000000025939 -1461.85734563599 -0.000000000378 -1461.85734563624 -0.000000000245 -1461.85734563623 0.000000000006 -1461.85734564 19 1.455426350058e+03 -8.843103969089e+03 3.215257965727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 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= 939523280 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= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 5.72D+02 1.02D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.37D+02 4.75D+00. 147 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.34D-01 6.37D-02. 147 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 5.27D-04 1.29D-03. 111 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.09D-07 3.71D-05. 19 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.68D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.88D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 720 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.819 -7.666 219.925 -4.471 6.351 140.875 540.822 -4.783 438.316 -16.327 15.265 231.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7475.300S 2018-04-19T03:08:05.000+02:00 -18.81100 -18.80332 -18.79768 -18.78494 -18.78060 -18.77842 -18.76311 -18.75719 -18.75503 -14.11308 -14.09412 -14.04756 -10.09180 -10.05729 -10.05573 -10.03281 -10.03036 -10.01611 -10.00252 -9.99087 -9.98911 -9.98458 -9.96898 -9.96137 -9.95639 -9.90514 -9.89179 -9.88950 -1.03494 -1.01512 -1.00437 -0.99557 -0.97782 -0.96770 -0.94603 -0.93589 -0.93322 -0.92109 -0.89168 -0.86150 -0.77420 -0.75976 -0.72162 -0.70223 -0.70090 -0.67300 -0.66218 -0.64423 -0.64037 -0.61812 -0.58799 -0.57331 -0.56495 -0.55733 -0.52936 -0.52065 -0.51509 -0.50478 -0.50005 -0.48632 -0.47800 -0.46121 -0.45830 -0.45510 -0.45090 -0.44922 -0.43410 -0.42677 -0.42563 -0.41575 -0.41080 -0.40934 -0.40332 -0.39690 -0.39229 -0.38779 -0.37936 -0.37486 -0.37324 -0.36831 -0.36550 -0.35821 -0.34797 -0.34418 -0.33937 -0.33855 -0.33514 -0.33266 -0.32774 -0.30603 -0.30169 -0.29901 -0.28609 -0.28081 -0.27549 -0.26294 -0.25668 -0.25458 -0.24939 -0.24402 -0.24136 -0.23372 -0.23135 -0.22565 -0.21671 -0.11945 -0.09058 -0.05238 -0.00110 0.00632 0.02468 0.02983 0.04266 0.04460 0.05109 0.05789 0.06566 0.07009 0.07461 0.08449 0.09175 0.09467 0.09643 0.10298 0.10558 0.10614 0.11414 0.11805 0.12238 0.12455 0.13406 0.13607 0.13859 0.14309 0.14941 0.15367 0.15724 0.16243 0.16397 0.16733 0.17057 0.17726 0.17940 0.18353 0.19010 0.19137 0.19470 0.19746 0.20022 0.20368 0.20613 0.21392 0.21677 0.22199 0.22515 0.23923 0.24392 0.24811 0.25389 0.25738 0.26367 0.26516 0.27126 0.27569 0.28041 0.28331 0.28807 0.29364 0.30136 0.30403 0.31105 0.31707 0.31911 0.32112 0.32755 0.33157 0.33569 0.33707 0.34313 0.34870 0.35642 0.36113 0.36543 0.37153 0.37675 0.38511 0.39202 0.39395 0.40025 0.40958 0.42180 0.42585 0.43254 0.43511 0.44595 0.44684 0.45313 0.45483 0.46464 0.47698 0.49227 0.49610 0.51574 0.51966 0.52601 0.53861 0.54992 0.56132 0.56979 0.57225 0.59930 0.60260 0.60998 0.63550 0.65480 0.66813 0.67967 0.71359 0.72216 0.72483 0.73452 0.74673 0.75481 0.76651 0.77323 0.77886 0.78034 0.78625 0.79941 0.80338 0.81059 0.81986 0.83047 0.83584 0.85690 0.86431 0.87744 0.88574 0.88814 0.91160 0.91695 0.92107 0.92894 0.93826 0.94191 0.95014 0.95956 0.96978 0.97369 0.98844 0.99822 1.01394 1.01885 1.02211 1.02487 1.03234 1.05018 1.06930 1.07482 1.08018 1.08648 1.09181 1.09229 1.10151 1.10630 1.11364 1.11841 1.13008 1.13606 1.16851 1.17883 1.18436 1.20946 1.22843 1.24553 1.25878 1.26217 1.27965 1.29904 1.32126 1.35901 1.39224 1.42459 1.47501 1.51256 1.63776 1.64932 1.66070 1.70675 1.70884 1.72384 1.76628 1.80809 1.87251 22.27186 22.35404 22.38537 22.39879 22.46860 22.48918 22.50330 22.52996 22.53599 22.54788 22.59690 22.61298 22.61379 22.63309 22.63835 22.68967 31.41682 31.44773 31.48635 41.49542 41.50829 41.51566 41.52943 41.53706 41.54078 41.54864 41.56213 41.58027 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 O O O O O O O O N N N 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 -0.283059 -0.248010 -0.228763 -0.409438 -0.293453 -0.280189 -0.219520 -0.296579 -0.211005 -0.180200 -0.404091 -0.458580 -0.108241 -0.055947 -0.158384 -0.070188 -0.367357 0.330945 -0.704561 -0.713855 -0.157605 0.257240 0.015461 0.156340 0.207893 0.297517 -0.253030 -0.663130 0.256923 0.228517 0.212875 0.302279 0.194775 0.257904 0.217671 0.244658 0.240312 0.222042 0.250152 0.217883 0.380820 0.341742 0.375223 0.399385 0.235461 0.224005 0.216917 0.227554 0.252690 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 O O O O O O O O O N N N C C C C C C C C C C C C C C C C -0.283059 -0.248010 -0.228763 -0.028618 -0.293453 -0.280189 -0.219520 -0.296579 -0.211005 -0.180200 -0.028867 -0.059195 0.148682 0.172570 0.054491 0.232091 0.085322 0.330945 -0.001920 -0.023777 0.184137 0.257240 0.015461 0.156340 0.207893 0.297517 0.206435 0.034031 0.00000 -6.54857627e-01 3.78834142e-01 -8.25718112e-01 3.50819296e+02 -7.66600426e+00 2.19924887e+02 -4.47097000e+00 6.35145117e+00 1.40875199e+02 -12.0381 -5.9498 -5.4760 -0.0012 -0.0006 0.0005 13.7856 17.9043 27.5686 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 11.8129 17.5531 27.5063 34.5990 49.4901 64.9524 66.5935 86.4023 90.5282 98.4356 121.2070 137.3662 143.6763 155.5671 168.0305 177.5485 190.3563 199.0959 209.0993 229.6253 246.5904 273.3465 281.4814 295.4352 304.2348 309.4078 322.4962 337.5144 357.5837 386.5897 390.8839 411.4790 423.5980 431.7935 441.9585 454.8464 480.3809 511.3183 519.2985 567.4813 584.0801 605.1735 618.0530 632.5873 658.3784 667.1424 681.7005 708.9552 714.0648 714.2514 745.7778 757.0225 758.3592 780.4291 792.7974 797.9739 808.4102 816.3635 861.0550 874.9508 906.8101 911.3176 915.5531 918.1443 927.0985 938.6748 946.7029 992.2226 999.4462 1001.4758 1014.1988 1022.2891 1027.7849 1047.6483 1084.7315 1095.3294 1095.7045 1098.7831 1108.8950 1144.6109 1154.4392 1155.9307 1175.2236 1187.5599 1215.9176 1223.7801 1231.4996 1237.9207 1256.7100 1266.5117 1275.7377 1281.5863 1291.0333 1299.5996 1308.0533 1326.1107 1333.8227 1349.2457 1355.0535 1357.9772 1369.4497 1379.6546 1392.2437 1393.9391 1410.9657 1419.4341 1447.6173 1453.7493 1456.7802 1460.8377 1463.6969 1471.1544 1482.7219 1484.7304 1510.6067 1580.3406 1592.4445 1632.4901 1666.6754 1691.7750 2904.2024 2963.1734 2984.0630 2993.1468 2998.8991 3012.6785 3013.7082 3028.0979 3042.9167 3087.3768 3088.5966 3093.4287 3093.4968 3106.2234 3119.3421 3119.5430 3124.7893 3182.5607 3259.0796 3380.2915 3513.8368 4.5007 5.9843 4.5522 4.6924 5.5831 6.7673 6.7131 5.9122 3.9603 3.7719 3.1118 2.8124 1.9399 3.0858 6.8004 5.3221 2.7353 2.3060 1.6338 2.5694 3.1286 5.5566 3.6263 3.6475 5.8119 3.5895 3.4487 7.5749 3.8558 8.5630 3.5452 3.0736 3.9172 4.3805 3.8335 6.7904 4.2690 5.8366 4.4863 6.6863 7.2915 1.1401 4.3550 5.1658 5.3676 6.7374 5.5054 3.2549 5.5275 6.2915 4.0296 6.9396 3.5322 3.9040 5.5356 2.5575 1.2786 5.3205 4.2729 3.2086 2.7463 3.7068 2.2646 1.2637 1.4914 4.9992 2.5600 1.4566 1.9423 1.6217 3.8079 4.8573 4.3380 4.3322 2.9107 2.2211 2.3656 3.9600 6.6458 1.9197 1.8477 4.6236 2.9921 2.4583 1.2455 1.4178 1.6219 1.4449 1.2485 1.7665 2.5984 1.1109 1.3645 2.1553 1.5684 1.4557 1.5209 2.0700 1.6756 1.3688 1.3023 1.2771 1.2328 1.2374 1.8124 4.1308 1.0651 1.0580 1.0899 1.0508 1.0444 1.0613 1.0507 1.0512 2.2493 5.8317 6.8970 7.6168 4.1432 10.0836 1.0824 1.0696 1.0825 1.0361 1.0384 1.0735 1.0450 1.0602 1.0868 1.0947 1.0973 1.1031 1.0986 1.1007 1.1057 1.1004 1.1004 1.0922 1.0823 1.0657 1.0772 0.0004 0.0011 0.0020 0.0033 0.0081 0.0168 0.0175 0.0260 0.0191 0.0215 0.0269 0.0313 0.0236 0.0440 0.1131 0.0988 0.0584 0.0539 0.0421 0.0798 0.1121 0.2446 0.1693 0.1876 0.3169 0.2025 0.2113 0.5084 0.2905 0.7540 0.3191 0.3066 0.4141 0.4812 0.4412 0.8277 0.5804 0.8991 0.7128 1.2686 1.4656 0.2460 0.9801 1.2179 1.3708 1.7668 1.5074 0.9639 1.6606 1.8911 1.3205 2.3432 1.1969 1.4010 2.0499 0.9595 0.4923 2.0892 1.8665 1.4472 1.3305 1.8138 1.1184 0.6276 0.7553 2.5953 1.3518 0.8449 1.1431 0.9583 2.3077 2.9908 2.6999 2.8015 2.0179 1.5701 1.6733 2.8169 4.8148 1.4818 1.4509 3.6399 2.4348 2.0426 1.0850 1.2511 1.4492 1.3046 1.1618 1.6695 2.4916 1.0751 1.3400 2.1448 1.5811 1.5083 1.5942 2.2202 1.8127 1.4872 1.4390 1.4322 1.4079 1.4166 2.1258 4.9036 1.3150 1.3174 1.3628 1.3212 1.3184 1.3533 1.3610 1.3654 3.0241 8.5812 10.3047 11.9598 6.7809 17.0040 5.3788 5.5334 5.6792 5.4691 5.5024 5.7405 5.5921 5.7277 5.9289 6.1478 6.1674 6.2192 6.1945 6.2573 6.3388 6.3092 6.3304 6.5182 6.7732 7.1747 7.8363 0.5989 3.0936 0.9921 0.8922 0.7207 0.4730 1.1540 0.8129 1.0275 1.4840 2.1123 0.6184 2.0389 7.4739 0.1373 2.4417 4.0478 8.7466 1.2744 4.3665 23.5321 4.5496 4.1434 31.0020 9.2805 2.1400 0.8690 5.4782 2.9589 9.8928 1.8956 1.2445 2.9978 5.6696 12.4892 12.4010 14.9893 19.3698 4.0716 23.9134 14.8784 131.1908 24.7838 7.8099 12.2313 3.3592 12.4827 3.8318 8.5021 26.4829 11.2812 20.8556 10.9199 18.0243 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