Gaussian 09 GINC-KIMIK2068 CBGUSER 000200384 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 1 1 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27510.inp" -scrdir="/scratch/" chk=000200384.chk nprocshared=4 mem=3GB #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 000200384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 20 4 6 10 12 11 16 37 5 8 25 7 11 13 7 26 27 28 29 9 30 31 14 15 32 14 33 34 15 17 35 36 16 18 19 20 21 38 39 40 22 41 24 42 43 23 44 23 45 46 47 48 49 1.2139 1.5642 1.5342 1.5393 1.5348 1.4048 1.4302 1.0098 1.5578 1.5295 1.1182 1.5502 1.5502 1.5132 1.5241 1.1132 1.1107 1.1115 1.1094 1.5519 1.1045 1.1129 1.5125 1.5158 1.1276 1.5096 1.1145 1.1184 1.3534 1.5169 1.1175 1.117 1.4278 1.3844 1.3436 1.475 1.3894 1.1066 1.098 1.0988 1.4058 1.0871 1.4814 1.0961 1.1012 1.4048 1.0883 1.3978 1.0912 1.094 1.1002 1.1083 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 4 4 4 6 6 10 11 11 16 2 2 2 5 5 8 4 4 4 7 7 11 2 2 2 7 7 26 5 5 5 6 6 28 4 4 4 9 9 30 8 8 8 14 14 15 2 2 2 14 14 33 3 3 5 2 2 2 17 17 35 5 5 16 9 9 10 9 9 11 3 3 13 12 12 12 38 38 39 13 13 22 14 14 24 1 1 15 16 16 23 18 18 23 21 21 22 19 19 19 47 47 48 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 10 12 10 12 12 16 37 37 5 8 25 8 25 25 7 11 13 11 13 13 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 14 15 32 15 32 32 14 33 34 33 34 34 5 15 15 17 35 36 35 36 36 16 18 18 10 19 19 11 20 20 13 21 21 38 39 40 39 40 40 22 41 41 24 42 42 15 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 105.6287 111.5055 109.3264 109.7861 110.9111 109.6325 109.4313 124.7441 123.3675 105.8856 109.0118 108.6018 112.6696 109.5604 110.9156 106.5981 112.1262 116.3465 109.5211 110.1399 102.0235 105.1598 110.0339 111.1082 111.2672 112.4632 106.8623 105.9986 110.8073 111.5287 111.3995 111.766 105.4489 108.4944 112.6312 109.9981 111.5678 109.8518 104.2356 109.4812 106.0718 109.8279 114.6894 108.5111 108.1853 113.2647 108.4519 108.8163 111.6307 108.4033 105.9882 107.8095 129.6604 122.363 113.4361 108.3134 108.5068 110.0904 109.8624 106.3704 108.4607 131.6933 119.7387 115.3037 125.1456 119.3374 116.8066 117.6487 125.0782 109.554 128.2663 122.1774 110.0089 113.8006 113.6967 105.5875 105.377 107.731 118.5784 121.4521 119.9694 125.4761 120.5122 114.006 122.1082 121.3683 116.5215 117.0613 122.1482 120.7905 121.0574 119.4232 119.5191 121.3833 118.9766 119.6401 112.4334 112.8356 111.7396 106.4246 106.873 106.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 6 6 6 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 10 10 10 16 16 37 37 11 11 37 37 2 2 2 8 8 8 25 25 25 2 2 2 5 5 5 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 7 7 11 11 2 2 2 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 8 8 15 15 32 32 8 8 14 14 32 32 2 2 33 33 34 34 3 3 5 5 2 2 2 35 35 35 36 36 36 5 5 18 18 5 5 16 16 9 9 10 10 9 9 11 11 3 3 13 13 13 13 41 41 14 14 14 42 42 42 16 16 44 44 18 18 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 5 8 25 5 8 25 5 8 25 7 26 27 7 26 27 7 26 27 14 33 34 14 33 34 14 33 34 17 35 36 17 35 36 17 35 36 5 15 5 15 13 21 13 21 7 11 13 7 11 13 7 11 13 9 30 31 9 30 31 9 30 31 6 28 29 6 28 29 6 28 29 3 15 3 15 3 15 16 18 16 18 16 18 5 28 29 5 28 29 5 28 29 14 15 32 14 15 32 14 15 32 10 19 10 19 10 19 11 20 11 20 11 20 9 19 9 19 9 19 9 20 9 20 38 39 40 38 39 40 38 39 40 3 21 3 21 22 41 22 41 24 42 24 42 1 43 1 43 23 44 23 44 23 45 23 45 47 48 49 47 48 49 22 46 22 46 21 46 21 46 -19.3054 -140.7649 98.2797 99.906 -21.5535 -142.5089 -138.7027 99.8378 -21.1177 31.8267 -88.0936 153.76 -88.517 151.5627 33.4163 150.1712 30.2509 -87.8955 -37.0443 -161.5473 83.5894 79.6659 -44.8371 -159.7005 -158.2574 77.2396 -37.6238 177.589 -59.8746 55.204 61.5093 -175.9543 -60.8758 -59.8928 62.6435 177.7221 15.0014 -160.3037 177.641 2.3359 -7.0783 172.3714 -170.0062 9.4435 -0.2108 -120.052 123.0568 118.8621 -0.979 -117.8703 -117.1524 123.0064 6.1151 68.981 -55.0336 -170.8343 -48.2556 -172.2702 71.9291 -171.4892 64.4962 -51.3045 19.8244 -101.1737 141.6812 141.336 20.3379 -96.8072 -107.2299 131.7721 14.6269 -141.7091 34.0128 100.1708 -84.1073 -16.5098 159.2121 134.6074 -49.2758 -103.983 72.1338 12.2492 -171.6341 -32.0591 88.5557 -153.7639 87.04 -152.3452 -34.6647 -153.1083 -32.4935 85.1869 -53.8815 70.3822 -172.9296 70.7654 -164.971 -48.2827 -174.1571 -49.8935 66.7948 -6.1386 179.2289 -125.2052 60.1623 113.7201 -60.9123 -40.1436 132.4233 80.8156 -106.6175 -157.9311 14.6358 53.3211 -131.7127 176.0805 -8.9533 -67.5463 107.4199 163.2269 -8.7235 -11.4796 176.5699 -177.4273 -59.1874 64.6674 61.0251 179.2651 -56.8802 -55.7969 62.4431 -173.7022 -4.0881 176.4223 179.2507 -0.2389 -176.0362 3.85 -0.2789 179.6073 0.3935 179.4692 -174.0394 5.0363 -0.6676 178.8228 171.2213 -9.2883 -179.0235 0.9911 0.3639 -179.6215 0.6638 -179.5224 -179.2241 0.5897 158.0486 37.6664 -81.7737 -21.0797 -141.4619 99.098 0.024 179.9062 -179.9904 -0.1082 -0.5444 179.5741 179.642 -0.2395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 17154 LenP2D= 54982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.21D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00313 0.00447 0.00538 0.00725 0.00945 0.01108 0.01130 0.01161 0.01339 0.01449 0.01506 0.01564 0.01701 0.01808 0.01814 0.02051 0.02076 0.02078 0.02116 0.02138 0.02153 0.02169 0.02183 0.02927 0.03050 0.03169 0.03628 0.03873 0.04296 0.04674 0.04750 0.04848 0.04869 0.04890 0.05028 0.05156 0.05284 0.05295 0.05382 0.05739 0.05764 0.05855 0.05911 0.06629 0.06768 0.06810 0.06926 0.07037 0.07121 0.07519 0.07570 0.07635 0.08614 0.08713 0.09044 0.09177 0.09272 0.09450 0.10747 0.11345 0.12377 0.13081 0.14984 0.15454 0.15946 0.15989 0.15999 0.15999 0.16000 0.16004 0.16012 0.16024 0.16043 0.16067 0.16316 0.17213 0.18292 0.19426 0.21713 0.22000 0.22171 0.22465 0.22527 0.22632 0.23332 0.23710 0.24030 0.24308 0.24515 0.25184 0.26060 0.26355 0.27542 0.27748 0.28302 0.28729 0.29170 0.29789 0.29930 0.30119 0.30697 0.30945 0.31741 0.31796 0.31852 0.31989 0.32192 0.32273 0.32343 0.32561 0.32590 0.32703 0.32749 0.32966 0.33233 0.33531 0.33583 0.33729 0.33873 0.33995 0.34130 0.34181 0.34356 0.34670 0.34995 0.35081 0.35334 0.36850 0.38448 0.38786 0.41842 0.42964 0.43885 0.45348 0.46066 0.46604 0.48472 0.50489 0.57281 0.87286 RFO step: Lambda=-8.47116541D-08. 1 2 0.00041228 0.00000014 0.00000033 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.39868 2.98233 2.90604 2.95874 2.91399 2.62696 2.69015 1.92637 2.96865 2.90604 2.08428 2.99372 2.90086 2.89154 2.88806 2.08623 2.07894 2.08032 2.08060 2.94267 2.09008 2.08566 2.91515 2.90623 2.09253 2.86661 2.08158 2.09048 2.61964 2.89712 2.08720 2.08745 2.68565 2.65192 2.57826 2.75562 2.65474 2.08615 2.08478 2.08287 2.68344 2.07365 2.84624 2.08335 2.11632 2.67868 2.06826 2.67433 2.06762 2.06861 2.08995 2.08016 2.09515 1.82670 1.91894 1.91205 1.94508 1.94657 1.91280 1.94100 2.16627 2.15348 1.85244 1.91373 1.84383 1.97776 1.91862 1.95008 1.83461 1.96648 2.04709 1.90953 1.91808 1.78726 1.82441 1.87244 1.91383 1.94894 1.99272 1.90625 1.82053 1.92568 1.93507 1.93796 1.94669 1.89755 1.89087 1.93374 1.89858 1.96253 1.91682 1.86045 1.89036 1.85696 1.93069 2.03019 1.90692 1.84776 2.00308 1.86667 1.82173 1.94967 1.93030 1.88453 1.87384 2.28350 2.12421 1.99884 1.85528 1.85171 1.93781 1.92913 1.88525 1.88240 2.30390 2.09333 2.01802 2.19521 2.06287 2.03506 2.08356 2.14471 1.90046 2.24949 2.13305 1.88645 1.96315 1.97027 1.86932 1.86746 1.90195 2.07377 2.12404 2.08532 2.22291 2.04942 2.01055 2.16306 2.08769 2.03243 2.04735 2.12864 2.10715 2.10189 2.09248 2.08881 2.11687 2.08046 2.08583 1.91770 1.97952 1.93178 1.89206 1.85072 1.88709 -0.34346 -2.48570 1.69354 1.74746 -0.39478 -2.49873 -2.43265 1.70830 -0.39565 0.63758 -1.43396 2.78094 -1.43573 2.77591 0.70763 2.70347 0.63192 -1.43636 -0.62313 -2.79617 1.49246 1.39421 -0.77882 -2.77338 -2.72576 1.38439 -0.61017 3.12353 -1.01325 0.99074 1.10950 -3.02728 -1.02329 -1.05284 1.09356 3.09755 0.21588 -2.86367 3.13751 0.05797 -0.06996 3.05062 -2.99349 0.12709 -0.06671 -2.14485 2.06983 2.03450 -0.04364 -2.11215 -2.05283 2.15221 0.08370 1.24316 -0.91736 -2.95700 -0.82290 -2.98342 1.26013 -3.00186 1.12080 -0.91883 0.45577 -1.62666 2.55329 2.57162 0.48920 -1.61403 -1.76208 2.43868 0.33545 -2.47791 0.60851 1.77130 -1.42546 -0.26285 2.82357 2.38467 -0.85016 -1.80552 1.24283 0.22247 -3.01236 -0.68065 1.39343 -2.77036 1.33820 -2.87090 -0.75152 -2.77182 -0.69773 1.42166 -0.98332 1.21139 -3.07277 1.15982 -2.92865 -0.92963 -3.05483 -0.86012 1.13890 -0.05189 -3.06283 -2.14100 1.13125 2.05242 -0.95852 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-0.00006 -0.00005 0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00008 -0.00006 0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00013 -0.00001 -0.00017 -0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00005 -0.00009 0.00016 -0.00003 -0.00007 -0.00002 0.00005 -0.00004 -0.00003 -0.00026 -0.00002 0.00014 0.00011 0.00005 0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00004 -0.00004 0.00016 -0.00009 0.00000 0.00002 -0.00001 -0.00017 0.00017 -0.00005 0.00015 -0.00008 0.00008 0.00001 0.00004 0.00000 0.00001 -0.00014 -0.00014 0.00006 -0.00004 0.00020 -0.00014 0.00007 0.00009 -0.00003 -0.00007 0.00014 0.00001 -0.00016 0.00005 -0.00004 -0.00001 -0.00011 -0.00003 0.00003 0.00004 0.00005 0.00001 0.00003 0.00004 -0.00008 -0.00007 -0.00011 0.00015 0.00006 -0.00002 -0.00007 -0.00003 -0.00003 0.00006 0.00005 0.00004 0.00003 -0.00011 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00000 0.00010 -0.00009 -0.00003 -0.00014 0.00018 -0.00002 -0.00002 0.00004 0.00003 0.00004 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0.00012 -0.00006 0.00011 -0.00007 0.00010 -0.00007 -0.00015 -0.00039 -0.00002 -0.00026 -0.00013 -0.00037 -0.00004 0.00013 -0.00002 0.00015 0.00080 0.00071 0.00077 0.00088 0.00079 0.00085 0.00080 0.00071 0.00077 -0.00003 -0.00005 0.00001 0.00000 0.00009 0.00014 0.00003 0.00007 -0.00003 0.00002 0.00023 0.00029 0.00043 0.00059 0.00026 0.00042 -0.00005 -0.00006 -0.00004 -0.00004 -0.00003 -0.00003 -0.00007 -0.00007 -0.00071 -0.00082 -0.00082 -0.00077 -0.00088 -0.00088 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 2.39866 2.98233 2.90602 2.95871 2.91394 2.62691 2.69023 1.92634 2.96863 2.90594 2.08433 2.99361 2.90087 2.89144 2.88803 2.08626 2.07896 2.08038 2.08059 2.94266 2.09011 2.08569 2.91512 2.90631 2.09259 2.86647 2.08165 2.09054 2.61958 2.89706 2.08722 2.08749 2.68569 2.65189 2.57822 2.75554 2.65468 2.08617 2.08477 2.08285 2.68338 2.07361 2.84611 2.08334 2.11615 2.67863 2.06824 2.67428 2.06761 2.06861 2.08996 2.08013 2.09517 1.82668 1.91898 1.91196 1.94525 1.94654 1.91273 1.94098 2.16632 2.15344 1.85241 1.91347 1.84380 1.97790 1.91873 1.95013 1.83463 1.96645 2.04713 1.90948 1.91810 1.78726 1.82437 1.87241 1.91399 1.94885 1.99271 1.90627 1.82052 1.92551 1.93524 1.93791 1.94683 1.89747 1.89095 1.93375 1.89863 1.96253 1.91684 1.86031 1.89022 1.85702 1.93065 2.03039 1.90678 1.84783 2.00317 1.86664 1.82166 1.94981 1.93031 1.88436 1.87389 2.28346 2.12420 1.99873 1.85525 1.85174 1.93786 1.92918 1.88527 1.88243 2.30395 2.09325 2.01795 2.19510 2.06302 2.03511 2.08355 2.14464 1.90043 2.24946 2.13311 1.88650 1.96319 1.97031 1.86920 1.86744 1.90196 2.07379 2.12399 2.08535 2.22291 2.04952 2.01045 2.16302 2.08755 2.03261 2.04733 2.12862 2.10719 2.10193 2.09252 2.08874 2.11686 2.08051 2.08579 1.91783 1.97961 1.93161 1.89201 1.85066 1.88713 -0.34352 -2.48575 1.69358 1.74760 -0.39463 -2.49848 -2.43262 1.70834 -0.39551 0.63767 -1.43372 2.78109 -1.43577 2.77602 0.70765 2.70342 0.63202 -1.43635 -0.62327 -2.79652 1.49234 1.39418 -0.77907 -2.77340 -2.72577 1.38416 -0.61016 3.12313 -1.01368 0.99033 1.10919 -3.02762 -1.02361 -1.05328 1.09309 3.09710 0.21575 -2.86378 3.13735 0.05782 -0.06986 3.05074 -2.99337 0.12723 -0.06671 -2.14477 2.06990 2.03423 -0.04383 -2.11234 -2.05284 2.15228 0.08377 1.24331 -0.91727 -2.95676 -0.82261 -2.98319 1.26050 -3.00187 1.12073 -0.91876 0.45583 -1.62644 2.55362 2.57163 0.48936 -1.61377 -1.76209 2.43882 0.33570 -2.47784 0.60856 1.77140 -1.42538 -0.26275 2.82365 2.38461 -0.85028 -1.80551 1.24278 0.22243 -3.01246 -0.68075 1.39310 -2.77074 1.33798 -2.87135 -0.75200 -2.77209 -0.69823 1.42111 -0.98381 1.21109 -3.07298 1.15940 -2.92888 -0.92976 -3.05542 -0.86052 1.13860 -0.05154 -3.06224 -2.14076 1.13173 2.05254 -0.95815 -0.69903 2.23581 1.40800 -1.94035 -2.75380 0.18103 0.88762 -2.37443 3.01634 -0.24572 -1.16740 1.85374 2.86467 -0.06227 -0.20728 -3.13423 -3.12185 -1.06188 1.09932 1.06020 3.12016 -1.00182 -1.03175 1.02821 -3.09377 -0.10765 3.05326 3.11391 -0.00836 -3.04263 0.11009 -0.00355 -3.13401 0.02382 3.13710 -2.98383 0.12945 0.09481 -3.04822 3.01606 -0.12697 -3.10731 0.02475 0.01080 -3.14032 0.01252 -3.12766 -3.13995 0.00305 2.31560 0.19494 -1.92955 -0.79822 -2.91888 1.23982 -0.00158 3.13279 -3.13378 0.00060 -0.01006 3.13877 3.13012 -0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.003205 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 20 4 6 10 12 11 16 37 5 8 25 7 11 13 7 26 27 28 29 9 30 31 14 15 32 14 33 34 15 17 35 36 16 18 19 20 21 38 39 40 22 41 24 42 43 23 44 23 45 46 47 48 49 1.2693 1.5782 1.5378 1.5657 1.542 1.3901 1.4236 1.0194 1.5709 1.5378 1.103 1.5842 1.5351 1.5301 1.5283 1.104 1.1001 1.1009 1.101 1.5572 1.106 1.1037 1.5426 1.5379 1.1073 1.5169 1.1015 1.1062 1.3863 1.5331 1.1045 1.1046 1.4212 1.4033 1.3644 1.4582 1.4048 1.1039 1.1032 1.1022 1.42 1.0973 1.5062 1.1025 1.1199 1.4175 1.0945 1.4152 1.0941 1.0947 1.106 1.1008 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 4 4 4 6 6 10 11 11 16 2 2 2 5 5 8 4 4 4 7 7 11 2 2 2 7 7 26 5 5 5 6 6 28 4 4 4 9 9 30 8 8 8 14 14 15 2 2 2 14 14 33 3 3 5 2 2 2 17 17 35 5 5 16 9 9 10 9 9 11 3 3 13 12 12 12 38 38 39 13 13 22 14 14 24 1 1 15 16 16 23 18 18 23 21 21 22 19 19 19 47 47 48 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 10 12 10 12 12 16 37 37 5 8 25 8 25 25 7 11 13 11 13 13 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 14 15 32 15 32 32 14 33 34 33 34 34 5 15 15 17 35 36 35 36 36 16 18 18 10 19 19 11 20 20 13 21 21 38 39 40 39 40 40 22 41 41 24 42 42 15 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 104.662 109.947 109.5526 111.4451 111.5304 109.5952 111.2114 124.1179 123.3851 106.1371 109.6487 105.6434 113.3173 109.9288 111.7315 105.1155 112.6709 117.2894 109.4083 109.8978 102.4026 104.5308 107.2832 109.6541 111.6662 114.1744 109.2203 104.3087 110.3334 110.8715 111.0368 111.5369 108.7216 108.3388 110.7954 108.7808 112.4449 109.8259 106.5961 108.3099 106.3959 110.6204 116.3214 109.2583 105.869 114.7679 106.9524 104.3773 111.7078 110.5979 107.9753 107.3633 130.835 121.7081 114.5252 106.2996 106.0953 111.0284 110.531 108.017 107.8536 132.0039 119.9392 115.6241 125.776 118.1938 116.6001 119.3793 122.8829 108.8882 128.886 122.2148 108.0856 112.4803 112.8883 107.1039 106.9975 108.9737 118.8184 121.6984 119.4802 127.3633 117.4229 115.1958 123.934 119.616 116.4499 117.3046 121.9621 120.7309 120.4296 119.8904 119.6799 121.2877 119.2018 119.5093 109.876 113.418 110.6831 108.4069 106.0387 108.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 6 6 6 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 10 10 10 16 16 37 37 11 11 37 37 2 2 2 8 8 8 25 25 25 2 2 2 5 5 5 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 7 7 11 11 2 2 2 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 8 8 15 15 32 32 8 8 14 14 32 32 2 2 33 33 34 34 3 3 5 5 2 2 2 35 35 35 36 36 36 5 5 18 18 5 5 16 16 9 9 10 10 9 9 11 11 3 3 13 13 13 13 41 41 14 14 14 42 42 42 16 16 44 44 18 18 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 5 8 25 5 8 25 5 8 25 7 26 27 7 26 27 7 26 27 14 33 34 14 33 34 14 33 34 17 35 36 17 35 36 17 35 36 5 15 5 15 13 21 13 21 7 11 13 7 11 13 7 11 13 9 30 31 9 30 31 9 30 31 6 28 29 6 28 29 6 28 29 3 15 3 15 3 15 16 18 16 18 16 18 5 28 29 5 28 29 5 28 29 14 15 32 14 15 32 14 15 32 10 19 10 19 10 19 11 20 11 20 11 20 9 19 9 19 9 19 9 20 9 20 38 39 40 38 39 40 38 39 40 3 21 3 21 22 41 22 41 24 42 24 42 1 43 1 43 23 44 23 44 23 45 23 45 47 48 49 47 48 49 22 46 22 46 21 46 21 -19.6791 -142.4199 97.0326 100.1218 -22.619 -143.1665 -139.3807 97.8785 -22.669 36.5308 -82.1597 159.3362 -82.2614 159.0481 40.544 154.8971 36.2066 -82.2974 -35.7029 -160.2086 85.5116 79.8824 -44.6232 -158.903 -156.1747 79.3197 -34.9602 178.9652 -58.0547 56.7655 63.5694 -173.4505 -58.6303 -60.3235 62.6566 177.4768 12.3689 -164.076 179.7662 3.3212 -4.0083 174.7877 -171.5145 7.2815 -3.8221 -122.8907 118.5926 116.5682 -2.5004 -121.0171 -117.6187 123.3126 4.7959 71.2279 -52.561 -169.4235 -47.1485 -170.9374 72.2 -171.9938 64.2173 -52.6453 26.1135 -93.2006 146.293 147.3432 28.0291 -92.4773 -100.9597 139.7262 19.2198 -141.9735 34.8652 101.4883 -81.673 -15.06 161.7788 136.6316 -48.7105 -103.4488 71.209 12.7467 -172.5954 -38.9986 79.8378 -158.7301 76.6729 -164.4907 -43.0587 -158.8135 -39.9771 81.4549 -56.3401 69.4075 -176.057 66.4531 -167.7992 -53.2638 -175.0288 -49.2812 65.2543 -2.9729 -175.487 -122.6703 64.8156 117.5949 -54.9192 -40.0582 128.1055 80.6664 -111.1699 -157.7873 10.3764 50.8658 -136.0221 172.8243 -14.0636 -66.8795 106.2326 164.1358 -3.5756 -11.8752 -179.5866 -178.9143 -60.8817 62.9425 60.6944 178.727 -57.4489 -59.161 58.8716 -177.3043 -6.1659 174.9418 178.4134 -0.4789 -174.3354 6.2998 -0.2051 -179.5699 1.3665 179.7409 -170.9742 7.4002 5.4075 -174.6841 172.7927 -7.299 -178.0328 1.4217 0.6208 -179.9248 0.7187 -179.2003 -179.9021 0.1788 132.7151 11.216 -110.5083 -45.6903 -167.1894 71.0863 -0.0932 179.4953 -179.5547 0.0338 -0.5758 179.8369 179.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.808910 0.000000 4.300878 4.802836 0.000000 5.100494 1.564212 3.672714 0.000000 4.900897 2.491497 2.389308 1.557825 0.000000 6.372565 1.534186 4.660462 2.468503 2.455255 0.000000 5.523389 2.428884 3.294427 2.491915 1.550203 1.524074 0.000000 4.069096 2.518942 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-3103.3601 -724.5833 116.7570 -37.6186 361.3476 94.0033 42.1912 -37.7409 -1334.1214 -1000.1274 -686.3884 58.4217 -23.4931 13.5979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956473 0.000000 4.354284 4.814154 0.000000 5.174040 1.578183 3.663576 0.000000 4.959436 2.517274 2.358508 1.570945 0.000000 6.525999 1.537810 4.644365 2.466600 2.458080 0.000000 5.584076 2.424850 3.303778 2.505099 1.584209 1.528297 0.000000 4.147277 2.547088 3.993557 1.537809 2.597150 3.728104 3.603857 0.000000 2.937479 3.086332 3.831839 2.509301 2.895821 3.954961 3.495885 1.557192 0.000000 5.352160 1.565698 5.393119 2.574492 3.423607 2.564538 3.154406 2.691148 2.589374 0.000000 3.663336 3.661055 1.390130 2.585203 1.535069 3.743050 2.546048 2.772008 2.489186 4.060736 0.000000 7.247082 1.542015 6.084090 2.548995 3.758047 2.546213 3.778299 3.406613 4.315874 2.539413 5.015426 0.000000 6.011975 3.670258 2.314340 2.648274 1.530136 3.352174 2.549718 3.758172 4.295948 4.842134 2.388877 4.575156 0.000000 3.931940 2.596648 4.677324 2.878336 3.283297 3.299995 3.165812 2.512744 1.542633 1.516946 3.312534 3.880464 4.812933 0.000000 2.409170 3.886726 2.524740 2.986453 2.552459 4.298503 3.301164 2.478305 1.537908 3.755545 1.386253 5.266802 3.700318 2.617017 0.000000 5.697262 4.849739 1.423564 3.706748 2.386312 4.508759 3.355803 4.451570 4.700586 5.795729 2.321851 5.899861 1.421183 5.425706 3.666555 0.000000 8.296035 2.586651 7.334688 3.953533 4.984437 3.120616 4.585976 4.737344 5.386262 3.064754 6.240713 1.533087 5.830058 4.570498 6.417129 7.164087 0.000000 7.374039 4.143600 3.638185 3.359757 2.680398 3.712948 3.369893 4.663541 5.454216 5.558108 3.777564 4.639304 1.403337 5.843253 5.047711 2.445373 5.805833 0.000000 4.052554 3.723669 5.387401 4.177773 4.311046 4.090860 3.849538 3.831360 2.588837 2.473506 4.132599 4.984496 5.816226 1.364356 3.310646 6.277745 5.387012 6.896290 0.000000 1.269325 5.316127 3.092577 4.404073 3.913094 5.706781 4.609019 3.666127 2.586877 5.000932 2.498613 6.679901 4.850209 3.663769 1.458212 4.454025 7.806849 6.235016 3.988826 0.000000 6.835673 6.116180 2.551663 4.985845 3.734703 5.665744 4.573458 5.760644 6.079702 7.157812 3.685801 7.037763 2.474259 6.828748 4.986300 1.404825 8.286343 2.870616 7.653496 5.592795 0.000000 8.293162 5.562956 4.203655 4.719629 3.916554 5.045794 4.577954 5.918389 6.680115 6.964791 4.736028 6.004921 2.430425 7.167742 6.076378 2.797152 7.132564 1.420016 8.175996 7.099395 2.468943 0.000000 8.056674 6.391537 3.781428 5.376864 4.314403 5.865949 5.058604 6.372384 6.935297 7.644803 4.693198 7.057421 2.813299 7.578353 6.044791 2.410346 8.248160 2.460663 8.494291 6.824307 1.417497 1.415195 0.000000 3.348630 5.090154 5.631426 5.254861 5.163375 5.392350 4.836886 4.680739 3.180851 3.918221 4.545096 6.408876 6.593615 2.573746 3.487281 6.758327 6.886954 7.817640 1.506168 3.583501 8.077703 8.993889 9.098928 0.000000 6.052293 2.155438 4.157362 1.102955 2.205799 2.976209 3.233290 2.199405 3.488352 3.406352 3.337531 2.472121 2.669897 3.930858 3.908125 3.867151 3.983910 2.958779 5.248312 5.264464 4.960392 4.266518 5.097158 6.346410 0.000000 7.401644 2.142989 5.007174 2.852122 2.846024 1.103983 2.190959 4.306726 4.814048 3.471188 4.313049 2.577171 3.254011 4.327585 5.080205 4.549283 3.135606 3.178005 5.187484 6.506810 5.524862 4.445947 5.456169 6.483173 2.960633 0.000000 6.995901 2.170986 5.496554 3.418794 3.443160 1.100129 2.218790 4.492458 4.491269 2.655967 4.560258 2.975223 4.387222 3.482566 4.941897 5.461855 3.010007 4.725538 3.964938 6.278443 6.604133 6.004400 6.815369 5.317107 3.984401 1.796860 0.000000 4.970086 2.839873 3.477803 3.031110 2.221174 2.180702 1.100857 3.732694 3.155888 2.993159 2.580313 4.326313 3.404364 2.609187 2.940661 3.925641 5.002998 4.397297 2.979239 4.102873 5.190157 5.556823 5.876029 3.846194 3.964533 3.094157 2.473537 0.000000 6.299073 3.388337 3.399549 3.412888 2.228179 2.187082 1.101008 4.596639 4.499342 4.211696 3.076747 4.580292 2.563073 4.213592 4.050940 3.193595 5.291276 3.187224 4.751007 5.227279 4.178811 4.166523 4.569530 5.613976 3.952852 2.458036 2.725690 1.789461 0.000000 4.792595 2.732571 5.096033 2.189943 3.551137 4.168956 4.387613 1.106022 2.227836 2.660929 3.871218 3.158753 4.673491 2.839965 3.463416 5.485600 4.387484 5.399076 4.126576 4.538358 6.763220 6.685230 7.267360 5.072839 2.582155 4.705563 4.811222 4.511010 5.423066 0.000000 4.072649 3.497013 3.778725 2.162369 2.928555 4.561686 4.246660 1.103685 2.192891 3.793560 2.816071 4.232235 3.749192 3.477116 2.617700 4.222170 5.658493 4.660833 4.721517 3.558336 5.414171 5.752836 6.065743 5.354943 2.477785 5.008169 5.429075 4.448413 5.117218 1.771644 0.000000 2.425002 4.036126 4.575272 3.483261 3.957035 5.011688 4.585189 2.205793 1.107321 3.295700 3.342741 5.116311 5.288407 2.175476 2.126648 5.566986 6.128391 6.459997 2.882294 2.572945 6.903943 7.644994 7.828456 3.102231 4.360993 5.882110 5.473032 4.152465 5.575027 2.542818 2.576928 0.000000 6.108257 2.161136 6.113557 3.483463 4.130112 2.647693 3.446751 3.784236 3.538724 1.101526 4.836351 2.903886 5.495736 2.179579 4.583369 6.475453 2.874334 6.118898 2.589485 5.778874 7.807113 7.513793 8.242542 4.091892 4.256975 3.559797 2.271254 3.192004 4.378692 3.730538 4.883696 4.200495 0.000000 5.664162 2.129627 6.100952 2.959540 4.146219 3.439715 4.143713 2.726090 2.915046 1.106233 4.747947 2.503004 5.500303 2.169242 4.315129 6.490497 2.999560 6.136558 3.117788 5.479044 7.841557 7.547841 8.284422 4.457756 3.587502 4.180090 3.567262 4.059143 5.210636 2.243390 3.780384 3.354843 1.785837 0.000000 7.074579 2.133949 6.371141 2.707843 4.177767 3.467304 4.498705 3.100035 4.185987 2.741100 5.245020 1.104497 5.038575 3.971358 5.310277 6.288339 2.187574 5.186684 5.154762 6.641025 7.447788 6.529396 7.527566 6.505913 2.547479 3.593673 3.933917 4.952786 5.393613 2.536051 3.844700 4.804589 3.322927 2.275731 0.000000 7.770193 2.131312 6.000006 2.693589 3.722178 2.722660 3.881535 3.826373 4.908125 3.473162 5.126664 1.104633 4.167033 4.674542 5.632500 5.563111 2.181385 3.929064 5.827090 7.069802 6.551081 5.211876 6.377063 7.208844 2.220439 2.313010 3.348105 4.657926 4.494482 3.733186 4.452187 5.780135 3.857120 3.541879 1.787416 0.000000 4.159996 5.741924 1.019392 4.571045 3.344875 5.603671 4.213464 4.676261 4.342430 6.179324 2.135720 7.039255 3.282157 5.288372 2.876176 2.159340 8.292709 4.543365 5.862840 2.938231 2.879244 4.924714 4.255104 5.854665 5.079868 6.009910 6.404712 4.226668 4.264390 5.771916 4.342215 4.905529 6.905699 6.863788 7.268334 6.990152 0.000000 9.192039 3.513238 8.177090 4.698092 5.825198 4.090839 5.559677 5.442450 6.263127 4.053188 7.124194 2.149383 6.525195 5.560173 7.330112 7.903278 1.103945 6.325442 6.418739 8.720991 8.952568 7.580667 8.785825 7.910226 4.510018 3.905656 4.043085 6.054905 6.215820 4.964348 6.271284 6.950732 3.923034 3.793037 2.503504 2.486056 9.147523 0.000000 8.689751 2.889544 7.373934 4.324715 5.049966 2.837728 4.362438 5.327686 5.842309 3.490367 6.378141 2.204734 5.790926 4.912885 6.695212 7.119703 1.103215 5.680028 5.593622 8.103484 8.176854 6.947505 8.077358 7.090094 4.399937 2.715233 2.502584 4.818513 4.885478 5.165598 6.255836 6.685221 3.078071 3.727900 3.119562 2.550587 8.349630 1.775431 0.000000 8.096706 2.910816 7.703359 4.351457 5.417103 3.580890 4.945112 4.848916 5.271629 2.784404 6.497945 2.208993 6.466848 4.272842 6.450615 7.722015 1.102207 6.629010 4.913764 7.756592 8.932910 7.999479 9.032032 6.398623 4.586353 3.882221 3.268119 5.131658 5.748601 4.390259 5.854298 5.881529 2.397710 2.568373 2.555008 3.117437 8.608869 1.773402 1.795174 0.000000 7.871276 3.735637 4.503042 3.254954 3.012870 3.359206 3.493322 4.681774 5.620333 5.264192 4.363887 3.913242 2.189012 5.830471 5.503311 3.452497 4.986415 1.097326 6.929893 6.810531 3.967762 2.180423 3.449361 8.015812 2.673207 2.596768 4.327113 4.580410 3.440550 5.231208 4.831270 6.640647 5.750327 5.757823 4.526746 3.062372 5.462970 5.400493 4.852000 5.899869 0.000000 5.133897 3.923915 6.194926 4.735172 4.907171 4.113919 4.142732 4.608649 3.559253 2.617647 4.968066 5.036978 6.381988 2.112435 4.314293 6.962510 5.120817 7.336264 1.102463 5.055186 8.317811 8.640882 9.061049 2.213087 5.753492 5.196504 3.696132 3.296376 4.969360 4.783155 5.589330 3.905821 2.253068 3.278806 5.325803 5.932304 6.732966 6.159544 5.213070 4.534648 7.255147 0.000000 2.066488 6.039291 2.772334 5.030649 4.248835 6.233796 4.959901 4.498661 3.581827 5.900788 2.717956 7.428755 4.891204 4.611961 2.198945 4.179771 8.593713 6.276976 4.888600 1.119908 5.122397 6.946815 6.456657 4.407935 5.808824 6.948951 6.849207 4.519164 5.370225 5.455675 4.255157 3.675930 6.643033 6.459722 7.466148 7.699381 2.273195 9.512475 8.806754 8.628923 7.000903 5.904818 0.000000 6.943998 7.035963 2.883576 5.865453 4.571339 6.592708 5.379874 6.474914 6.641478 7.961733 4.207355 8.036212 3.472541 7.469925 5.386965 2.190717 9.293651 3.965080 8.197503 5.725517 1.094476 3.460738 2.189234 8.441477 5.916680 6.532959 7.491328 5.850676 4.962245 7.513174 6.047957 7.370831 8.620989 8.658826 8.410331 7.599541 2.819732 9.991259 9.188760 9.892437 5.062182 8.914759 5.061077 0.000000 9.342272 6.185655 5.296568 5.473903 4.841972 5.647119 5.397688 6.731534 7.601896 7.666932 5.779104 6.401195 3.423852 8.023017 7.100842 3.891166 7.428492 2.182229 9.056449 8.163613 3.453509 1.094137 2.175620 9.954275 4.879389 4.880414 6.553624 6.428589 4.953753 7.399879 6.584953 8.575016 8.161935 8.198530 6.946546 5.485296 6.012768 7.746265 7.198648 8.378924 2.505301 9.454637 8.034936 4.355827 0.000000 8.972122 7.466569 4.703242 6.456787 5.406797 6.904890 6.107931 7.429009 7.996839 8.736509 5.718741 8.077322 3.907893 8.664481 7.055030 3.405287 9.244478 3.447860 9.560321 7.740860 2.172940 2.174209 1.094662 10.122481 6.127826 6.439034 7.828514 6.911395 5.544624 8.314128 7.065679 8.864488 9.321232 9.370977 8.545858 7.343076 5.032603 9.737033 9.042457 10.061890 4.345054 10.125465 7.280144 2.510896 2.496157 0.000000 4.061210 5.848243 6.731651 6.154189 6.197477 6.214491 5.813516 5.498548 4.051997 4.508868 5.631404 7.046757 7.655362 3.336585 4.528000 7.859125 7.364599 8.849238 2.150429 4.524480 9.182903 10.055747 10.194685 1.105956 7.227618 7.316052 6.012080 4.821249 6.599974 5.725362 6.200962 3.792324 4.538654 4.896855 7.085918 7.933158 6.931545 8.353944 7.600514 6.733825 8.987579 2.481324 5.359231 9.542820 10.998271 11.222871 0.000000 2.303325 5.317359 5.266993 5.169789 5.091181 5.778388 5.096295 4.357688 2.813962 4.258301 4.229371 6.638283 6.465586 2.780167 2.982746 6.497961 7.317632 7.759402 2.190455 2.765133 7.795407 8.884851 8.893305 1.100771 6.227132 6.826399 5.895855 4.199543 5.898706 4.800959 4.842301 2.472442 4.680657 4.678244 6.607358 7.384671 5.372535 8.300339 7.621708 6.895091 8.043855 3.130989 3.655336 8.087630 9.883675 9.898698 1.789877 0.000000 3.694266 5.532821 5.501653 5.683977 5.292084 5.539570 4.788093 5.320783 3.824636 4.538676 4.602889 6.945875 6.614379 3.235674 3.737391 6.643015 7.402668 7.856313 2.162724 3.732174 7.885157 8.944112 8.948521 1.108703 6.785918 6.611052 5.419571 3.714208 5.381656 5.862137 5.951328 3.918673 4.604647 5.249797 7.182906 7.660941 5.650707 8.470058 7.455731 6.990156 8.140040 2.646386 4.319058 8.172139 9.922159 9.930021 1.769156 1.788893 0.000000 0.3300352 0.2325962 0.1547390 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= 280 280 280 281 281 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 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= 18915 NPrTT= 95845 LenC2= 17097 LenP2D= 54619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.72D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.927967054675 -997.926180548271 0.001786506404 -997.701521036442 0.224659511829 -998.003451409967 -0.301930373525 -998.276830391016 -0.273378981049 -998.340948204947 -0.064117813931 -998.357350538774 -0.016402333828 -998.360508367063 -0.003157828289 -998.360969242985 -0.000460875922 -998.361099858335 -0.000130615350 -998.361112329193 -0.000012470858 -998.361116336502 -0.000004007310 -998.360837397701 0.000278938801 -998.360846823744 -0.000009426042 -998.360844706141 0.000002117603 -998.360847058035 -0.000002351895 -998.360847134728 -0.000000076693 -998.360847141474 -0.000000006746 -998.360847142069 -0.000000000594 -998.360847142196 -0.000000000127 -998.360847142109 0.000000000086 -998.360847142 21 9.939478799683e+02 -6.679799130162e+03 2.496528575411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. -8.40336019e-02 -3.16269524e+00 3.61044399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.063688601 0.031591119 -0.029160245 0.004275237 -0.014342291 -0.002063663 -0.002860588 -0.022638991 -0.002294637 0.003963961 0.000377479 -0.008749314 0.003289840 0.014885781 -0.006561600 0.004660069 -0.007252339 0.013426126 -0.004725830 0.006707351 0.020830398 -0.002199419 0.004770580 -0.010845692 -0.006308238 0.005535885 -0.016272016 -0.019926560 0.000362586 -0.000197174 0.027641079 -0.003054591 0.007036068 0.005042603 -0.007280438 -0.013257107 -0.000653459 0.017870647 -0.001061216 0.004463427 -0.016082992 -0.002386763 -0.020652881 0.017946442 -0.000821435 -0.013887233 0.000597015 0.002537163 -0.007316687 -0.012051348 0.002176777 -0.000861785 -0.006052779 -0.000428433 -0.010968393 -0.000263317 0.013460295 0.057027202 -0.036094278 0.018654453 0.003193529 0.006384606 0.001829813 0.008883513 -0.012468469 -0.001490965 0.012836909 0.004173006 0.000244390 -0.009738817 0.018224269 -0.004263464 -0.007953022 0.000527129 0.007549263 -0.004092202 0.003833499 -0.006158223 0.001737705 0.001345349 -0.007130590 0.001171336 -0.004736388 -0.004883775 -0.002415894 -0.001890967 -0.004616829 -0.000284940 -0.004718200 0.001479316 -0.000929872 -0.002524685 0.005692033 0.009477065 -0.002792806 0.006358105 0.006150863 0.003696357 -0.004952006 0.009458673 -0.002301590 0.002837537 0.002114401 0.003232625 0.007788471 -0.005448435 0.006166164 0.003449835 0.000174186 0.007885102 -0.000570662 0.001953058 0.002474643 -0.001712002 0.002872235 0.001046778 0.003341104 -0.002389474 0.002385792 -0.000601920 -0.001562051 -0.006743275 -0.001231438 0.001405457 -0.006350042 -0.000367403 0.009076093 0.007568509 0.005232099 0.001320104 0.003836782 0.000345870 0.001715306 -0.001443040 -0.000231033 0.000595922 -0.000387724 -0.000277212 -0.000876608 -0.002316819 0.002806147 0.001906847 -0.001838381 0.002408708 0.003334368 0.002200253 0.003102845 0.063688601 0.011355880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.377151444990 -998.377141636309 0.000009808681 -998.377141648975 -0.000000012666 -998.377335734987 -0.000194086012 -998.377341307143 -0.000005572156 -998.377331650741 0.000009656401 -998.377343067562 -0.000011416820 -998.377343512939 -0.000000445378 -998.377343518474 -0.000000005534 -998.377343518714 -0.000000000241 -998.377343518705 0.000000000010 -998.377343518835 -0.000000000131 -998.377343519 12 9.932522537295e+02 -6.634010253653e+03 2.474037608159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845139 -14.257086 -14.165872 -10.103332 -10.098356 -10.094305 -10.089662 -10.085304 -10.076334 -10.071930 -10.067047 -10.046973 -10.040038 -10.036969 -10.034909 -10.034512 -10.034373 -10.027961 -10.022573 -10.022261 -10.020945 -10.017015 -10.013664 -9.980294 -1.065403 -1.034315 -1.023863 -0.910871 -0.896591 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0.106843 0.114965 0.120372 0.122168 0.132193 0.140756 0.147259 0.151928 0.159795 0.164205 0.165630 0.170796 0.175291 0.178055 0.185465 0.186619 0.191895 0.193490 0.201399 0.202483 0.205252 0.211036 0.218383 0.223896 0.231969 0.232971 0.245578 0.250156 0.258887 0.261497 0.267122 0.273639 0.276556 0.278890 0.290212 0.290637 0.297717 0.301383 0.307279 0.310563 0.312936 0.320094 0.326203 0.327870 0.334531 0.338856 0.352608 0.363662 0.371894 0.381119 0.384007 0.396955 0.406568 0.410501 0.413638 0.428561 0.434846 0.438010 0.450503 0.461106 0.471126 0.485227 0.486906 0.496058 0.507056 0.512022 0.530772 0.533667 0.547831 0.561438 0.564591 0.588059 0.597704 0.603002 0.616876 0.644255 0.653081 0.669116 0.683680 0.694736 0.707712 0.721252 0.730405 0.749404 0.756003 0.765966 0.781686 0.795101 0.805948 0.811307 0.823924 0.838007 0.847397 0.856301 0.865761 0.871905 0.873874 0.896510 0.901628 0.922111 0.925805 0.949831 0.956308 0.962128 0.969318 0.975583 0.995879 1.000544 1.012441 1.025396 1.029137 1.034882 1.056093 1.068519 1.074131 1.083119 1.093618 1.110277 1.114573 1.128576 1.148413 1.186794 1.194798 1.204950 1.238145 1.249231 1.285759 1.296122 1.332933 1.369333 1.388671 1.427982 1.459352 1.560260 1.639675 22.202650 22.309749 22.359674 22.374689 22.424676 22.435668 22.440185 22.468073 22.472218 22.487041 22.492847 22.526629 22.541251 22.550686 22.565549 22.569034 22.597299 22.631599 22.639972 22.678225 22.685672 31.347507 31.411884 41.460423 29.117306 22.048980 22.044474 15.957580 15.957604 15.956471 15.956319 15.953764 15.955670 15.955239 15.953744 15.954878 15.955724 15.956902 15.954940 15.952109 15.956101 15.954761 15.952480 15.955608 15.954640 15.956108 15.955851 15.955410 1.696395 2.593197 1.843068 1.475042 1.496900 1.476306 1.451663 1.512348 1.559736 1.606628 1.501921 1.629325 1.643667 1.447639 1.467296 1.437420 1.391942 1.601998 1.496392 1.491322 1.449486 1.469063 1.222387 1.241200 1.263601 1.272290 1.273359 1.320430 1.195466 1.244991 1.192778 1.228980 1.223902 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1.909011 2.002671 1.801085 1.968190 2.155005 1.963594 1.883722 1.863948 2.282468 2.190369 1.987054 1.921658 1.911486 2.032743 1.944328 2.196502 2.222617 2.218518 2.066714 2.467236 2.080710 2.186657 2.099031 2.402766 2.334051 1.940233 2.218354 1.871903 3.297350 1.796092 2.224426 1.901640 2.131448 2.022175 2.321697 2.266419 2.458554 2.082686 2.250098 2.467741 2.434735 2.643943 2.652569 2.612477 2.794640 2.595390 2.808430 2.825135 2.731284 2.828931 2.857261 2.809310 2.855657 2.802052 2.862114 2.944864 2.790220 2.845465 2.905507 2.982627 2.947596 2.911058 2.923057 2.858717 2.832704 2.798667 2.815377 2.840189 2.833626 2.901578 2.741967 2.695994 2.782598 2.825267 2.905466 2.684601 2.737473 2.678911 2.723429 2.810417 2.743486 2.688873 2.814603 2.783851 2.744407 2.888126 2.651503 3.142712 3.007526 2.898419 3.182118 3.374220 3.038013 3.456820 3.582776 3.583028 4.067350 5.037899 57.409176 57.404994 57.407042 57.402937 57.407734 57.405745 57.410405 57.399439 57.406969 57.400630 57.388721 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13256 0.85912 0.97696 0.87846 1.08035 1.30063 0.97349 0.26219 0.41258 0.34559 1.15956 0.83066 0.83188 0.80746 0.99113 0.98688 0.98201 0.16220 0.18208 0.15747 1.15908 0.83113 0.81938 0.75809 0.95789 1.00026 1.17023 0.12828 0.16768 0.45467 1.17448 0.81382 0.73388 0.63372 0.85090 0.83433 0.86428 0.10553 0.09394 0.07899 1.17430 0.81368 0.71438 0.67600 0.88761 0.87292 0.84495 -0.07418 -0.02752 0.05867 1.17437 0.81403 0.73794 0.64711 0.90398 0.93962 0.77450 0.22348 0.11284 0.11185 1.17428 0.81397 0.72250 0.69914 0.94604 0.85398 0.86622 0.25167 0.08485 0.12017 1.17426 0.81408 0.72217 0.69226 0.89170 0.88883 0.89260 0.20125 0.16659 0.12296 1.17425 0.81397 0.71304 0.73850 0.89567 0.88131 0.86652 0.11778 0.08973 0.12151 1.17438 0.81396 0.73359 0.74176 0.71633 0.92449 0.97587 0.07707 0.14432 0.30764 1.17441 0.81374 0.75857 0.40122 0.89001 0.87980 0.78078 -0.06231 0.03600 0.15751 1.17439 0.81407 0.73882 0.63087 0.96098 0.75896 0.88890 0.18965 0.03387 0.13595 1.17429 0.81382 0.74470 0.42207 0.87621 0.92044 0.82509 -0.12632 -0.09406 0.22596 1.17438 0.81392 0.74866 0.36776 0.86515 0.84240 0.87377 0.07582 -0.25424 -0.07030 1.17427 0.81383 0.73663 0.42194 0.87855 0.89956 0.84713 -0.14725 -0.14829 0.21853 1.17436 0.81386 0.76239 0.32828 0.90559 0.86217 0.81805 -0.12655 0.04473 0.19711 1.17417 0.81437 0.72138 0.71926 0.91938 0.89066 0.92314 0.18687 0.15442 0.19591 1.17436 0.81402 0.74868 0.56165 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.221926 -0.091331 -0.446692 -0.183872 0.059204 -0.439718 -0.532824 -0.566702 -0.412280 -0.609390 0.170276 -0.326465 0.217800 0.562676 0.305107 0.220000 -0.699570 -0.397448 -0.391424 -0.241310 -0.363203 -0.251271 -0.197192 -0.753108 0.309973 0.277650 0.291406 0.293858 0.292804 0.240344 0.288621 0.312039 0.271718 0.268856 0.265393 0.252874 0.321552 0.266432 0.247700 0.256043 0.219194 0.226678 0.154570 0.259616 0.246323 0.251198 0.246794 0.291050 0.237974 1.00000 1.24537187e-01 -3.36540124e+00 4.30848537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3165 -8.5540 1.0951 8.6296 -107.3096 -108.7112 -133.2259 23.6522 -3.7582 7.7583 9.1060 7.7043 -16.8104 23.6522 -3.7582 7.7583 99.9313 -106.8593 -6.2089 46.6310 -16.7637 22.8691 -20.0363 -7.3542 12.8492 -14.0433 -4433.4638 -3260.2963 -726.1441 118.0903 -27.5838 422.4609 120.6077 52.4956 -17.7733 -1373.8179 -1033.7110 -702.2589 70.9017 -24.9775 23.4842 0 -998.3773435 4.543E-9 2.359E-5 6.7700971,5.7279933,-12.4980904,17.5848113,-2.7941121,5.7681101 C01 [X(C21H25N2O1)] 0.3165492 -3.2527584 0.4063188 @ 0.000023812 -0.000002571 0.000010302 -0.000032155 0.000008853 0.000014656 -0.000056054 0.000033841 0.000003003 0.000034953 0.000040519 -0.000018513 0.000004209 -0.000035810 0.000022182 -0.000041790 0.000005327 -0.000019022 0.000064465 -0.000036446 -0.000035957 -0.000007558 -0.000048214 0.000066944 0.000012472 0.000017751 0.000018218 0.000037960 0.000088324 -0.000019302 0.000001510 0.000022078 0.000010726 -0.000010485 -0.000000568 0.000006524 -0.000062054 -0.000027453 0.000001096 -0.000017227 -0.000058010 -0.000002407 0.000029299 0.000012411 0.000010280 0.000081832 -0.000020835 0.000004704 -0.000000443 0.000048458 -0.000002409 0.000032130 0.000006083 0.000011344 0.000012825 0.000045486 -0.000021680 0.000057714 0.000002386 0.000012102 -0.000011356 -0.000009050 0.000008993 -0.000028571 0.000003844 0.000009070 -0.000009449 -0.000008138 0.000011162 -0.000015465 -0.000050176 -0.000056259 0.000002056 -0.000013834 -0.000007244 0.000007410 -0.000000941 -0.000003558 0.000005295 -0.000003557 0.000012311 -0.000013678 0.000018321 0.000000429 -0.000022956 0.000011020 0.000015550 -0.000001122 -0.000002095 -0.000017348 0.000000780 -0.000000988 -0.000018110 -0.000015660 0.000001442 -0.000011021 -0.000015512 -0.000023118 -0.000001599 -0.000012242 -0.000013578 -0.000015364 -0.000007995 0.000014064 -0.000005284 0.000007768 -0.000001848 -0.000010016 0.000011200 -0.000015586 0.000000470 0.000001061 -0.000009887 0.000005474 -0.000010598 -0.000004386 -0.000000615 -0.000001035 -0.000005535 -0.000010912 -0.000002586 0.000008780 0.000002511 -0.000003539 0.000018502 0.000002154 -0.000041619 -0.000015006 -0.000023372 -0.000003451 -0.000010114 0.000005699 0.000003461 -0.000000958 0.000011557 0.000001154 -0.000014403 0.000010269 0.000004814 0.000022591 -0.000004521 -0.000000343 0.000005797 0.000004798 0.000006764 -0.000002773 0.000011983 296.2374999999998 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000200384 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 1 1 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28423.inp" -scrdir="/scratch/" chk=000200384-Freq.chk nprocshared=4 mem=3GB #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 000200384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000176 0.000057 0.038646 0.007757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.991611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.3430808034 290 676 290 86 86 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 0 296.2374999999998 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956473 0.000000 4.354285 4.814155 0.000000 5.174040 1.578184 3.663576 0.000000 4.959436 2.517274 2.358508 1.570944 0.000000 6.525999 1.537809 4.644366 2.466600 2.458080 0.000000 5.584076 2.424850 3.303778 2.505099 1.584209 1.528297 0.000000 4.147276 2.547088 3.993558 1.537810 2.597151 3.728104 3.603858 0.000000 2.937480 3.086332 3.831839 2.509301 2.895820 3.954961 3.495885 1.557191 0.000000 5.352160 1.565697 5.393119 2.574492 3.423606 2.564538 3.154406 2.691147 2.589374 0.000000 3.663336 3.661055 1.390130 2.585203 1.535069 3.743050 2.546048 2.772008 2.489186 4.060736 0.000000 7.247082 1.542015 6.084090 2.548995 3.758047 2.546212 3.778300 3.406613 4.315874 2.539413 5.015426 0.000000 6.011975 3.670258 2.314340 2.648274 1.530137 3.352174 2.549718 3.758172 4.295948 4.842133 2.388877 4.575156 0.000000 3.931940 2.596648 4.677325 2.878336 3.283297 3.299996 3.165812 2.512744 1.542634 1.516946 3.312534 3.880464 4.812933 0.000000 2.409171 3.886725 2.524741 2.986453 2.552458 4.298503 3.301164 2.478304 1.537908 3.755544 1.386252 5.266801 3.700318 2.617017 0.000000 5.697263 4.849738 1.423564 3.706747 2.386312 4.508759 3.355802 4.451570 4.700585 5.795728 2.321851 5.899861 1.421183 5.425706 3.666554 0.000000 8.296035 2.586651 7.334689 3.953533 4.984436 3.120616 4.585976 4.737344 5.386262 3.064754 6.240713 1.533087 5.830057 4.570498 6.417129 7.164086 0.000000 7.374040 4.143600 3.638186 3.359757 2.680399 3.712948 3.369893 4.663542 5.454216 5.558107 3.777565 4.639304 1.403337 5.843253 5.047711 2.445373 5.805833 0.000000 4.052554 3.723668 5.387402 4.177773 4.311045 4.090859 3.849538 3.831359 2.588837 2.473505 4.132599 4.984495 5.816226 1.364355 3.310646 6.277744 5.387011 6.896290 0.000000 1.269325 5.316127 3.092578 4.404072 3.913094 5.706781 4.609020 3.666127 2.586877 5.000931 2.498613 6.679901 4.850209 3.663769 1.458212 4.454025 7.806849 6.235017 3.988826 0.000000 6.835673 6.116180 2.551662 4.985844 3.734703 5.665744 4.573458 5.760644 6.079701 7.157811 3.685801 7.037762 2.474259 6.828748 4.986300 1.404825 8.286342 2.870615 7.653495 5.592795 0.000000 8.293163 5.562955 4.203655 4.719628 3.916554 5.045794 4.577954 5.918389 6.680114 6.964791 4.736028 6.004920 2.430425 7.167742 6.076377 2.797152 7.132564 1.420016 8.175996 7.099395 2.468943 0.000000 8.056674 6.391536 3.781427 5.376863 4.314403 5.865949 5.058603 6.372384 6.935297 7.644802 4.693198 7.057420 2.813299 7.578353 6.044791 2.410345 8.248159 2.460663 8.494290 6.824307 1.417496 1.415195 0.000000 3.348630 5.090153 5.631426 5.254861 5.163375 5.392350 4.836885 4.680738 3.180851 3.918221 4.545095 6.408875 6.593615 2.573746 3.487281 6.758327 6.886954 7.817640 1.506168 3.583501 8.077703 8.993889 9.098927 0.000000 6.052294 2.155438 4.157363 1.102955 2.205800 2.976209 3.233291 2.199405 3.488352 3.406352 3.337531 2.472121 2.669897 3.930858 3.908124 3.867151 3.983910 2.958779 5.248311 5.264464 4.960391 4.266517 5.097158 6.346411 0.000000 7.401644 2.142989 5.007174 2.852122 2.846023 1.103982 2.190959 4.306727 4.814048 3.471187 4.313048 2.577171 3.254011 4.327585 5.080204 4.549283 3.135606 3.178005 5.187483 6.506809 5.524862 4.445946 5.456169 6.483172 2.960634 0.000000 6.995901 2.170987 5.496555 3.418795 3.443160 1.100130 2.218790 4.492459 4.491270 2.655967 4.560258 2.975223 4.387222 3.482566 4.941897 5.461855 3.010007 4.725539 3.964937 6.278443 6.604133 6.004400 6.815369 5.317107 3.984402 1.796860 0.000000 4.970086 2.839874 3.477803 3.031110 2.221174 2.180702 1.100857 3.732694 3.155888 2.993159 2.580312 4.326313 3.404364 2.609187 2.940660 3.925640 5.002998 4.397297 2.979238 4.102873 5.190157 5.556823 5.876028 3.846193 3.964533 3.094156 2.473538 0.000000 6.299074 3.388338 3.399549 3.412888 2.228180 2.187082 1.101009 4.596640 4.499343 4.211696 3.076747 4.580293 2.563073 4.213592 4.050940 3.193595 5.291276 3.187224 4.751007 5.227279 4.178811 4.166523 4.569530 5.613976 3.952853 2.458036 2.725691 1.789461 0.000000 4.792595 2.732570 5.096034 2.189943 3.551137 4.168955 4.387613 1.106021 2.227836 2.660928 3.871218 3.158752 4.673490 2.839965 3.463416 5.485600 4.387484 5.399076 4.126575 4.538358 6.763219 6.685230 7.267359 5.072839 2.582154 4.705562 4.811222 4.511010 5.423066 0.000000 4.072650 3.497013 3.778726 2.162368 2.928555 4.561686 4.246660 1.103685 2.192891 3.793559 2.816072 4.232235 3.749192 3.477117 2.617700 4.222170 5.658492 4.660833 4.721516 3.558337 5.414171 5.752836 6.065743 5.354943 2.477785 5.008169 5.429076 4.448413 5.117219 1.771644 0.000000 2.425002 4.036126 4.575272 3.483260 3.957034 5.011687 4.585188 2.205792 1.107320 3.295699 3.342741 5.116311 5.288406 2.175476 2.126647 5.566986 6.128391 6.459997 2.882294 2.572944 6.903942 7.644993 7.828455 3.102231 4.360993 5.882109 5.473032 4.152465 5.575027 2.542818 2.576928 0.000000 6.108258 2.161136 6.113558 3.483464 4.130112 2.647693 3.446751 3.784236 3.538724 1.101527 4.836352 2.903886 5.495736 2.179579 4.583370 6.475452 2.874334 6.118898 2.589485 5.778874 7.807112 7.513793 8.242541 4.091893 4.256976 3.559796 2.271253 3.192004 4.378692 3.730538 4.883696 4.200496 0.000000 5.664162 2.129627 6.100953 2.959541 4.146218 3.439715 4.143713 2.726090 2.915046 1.106233 4.747947 2.503004 5.500303 2.169242 4.315129 6.490497 2.999561 6.136559 3.117787 5.479044 7.841556 7.547841 8.284422 4.457756 3.587502 4.180090 3.567262 4.059143 5.210636 2.243390 3.780384 3.354842 1.785837 0.000000 7.074579 2.133949 6.371142 2.707843 4.177767 3.467304 4.498705 3.100036 4.185988 2.741100 5.245020 1.104497 5.038574 3.971359 5.310277 6.288339 2.187574 5.186684 5.154762 6.641025 7.447787 6.529395 7.527565 6.505914 2.547479 3.593673 3.933917 4.952786 5.393613 2.536051 3.844700 4.804589 3.322928 2.275732 0.000000 7.770194 2.131312 6.000007 2.693590 3.722178 2.722661 3.881536 3.826373 4.908126 3.473162 5.126665 1.104633 4.167033 4.674543 5.632500 5.563111 2.181384 3.929065 5.827090 7.069802 6.551081 5.211876 6.377063 7.208844 2.220439 2.313011 3.348106 4.657927 4.494482 3.733186 4.452187 5.780135 3.857120 3.541880 1.787415 0.000000 4.159997 5.741923 1.019391 4.571044 3.344875 5.603671 4.213463 4.676261 4.342430 6.179323 2.135720 7.039255 3.282157 5.288372 2.876176 2.159339 8.292708 4.543365 5.862840 2.938232 2.879243 4.924714 4.255103 5.854665 5.079867 6.009910 6.404711 4.226667 4.264390 5.771916 4.342215 4.905529 6.905699 6.863788 7.268333 6.990153 0.000000 9.192039 3.513238 8.177090 4.698092 5.825197 4.090838 5.559677 5.442450 6.263126 4.053188 7.124194 2.149382 6.525194 5.560173 7.330111 7.903277 1.103944 6.325442 6.418739 8.720991 8.952568 7.580666 8.785824 7.910226 4.510018 3.905656 4.043085 6.054905 6.215820 4.964347 6.271284 6.950732 3.923034 3.793037 2.503503 2.486055 9.147522 0.000000 8.689751 2.889544 7.373934 4.324716 5.049965 2.837728 4.362438 5.327686 5.842309 3.490368 6.378141 2.204733 5.790925 4.912886 6.695211 7.119703 1.103215 5.680027 5.593622 8.103484 8.176853 6.947504 8.077357 7.090095 4.399937 2.715232 2.502584 4.818514 4.885478 5.165597 6.255836 6.685221 3.078071 3.727901 3.119562 2.550586 8.349630 1.775430 0.000000 8.096706 2.910816 7.703360 4.351458 5.417102 3.580890 4.945113 4.848916 5.271630 2.784405 6.497945 2.208993 6.466848 4.272842 6.450615 7.722015 1.102207 6.629010 4.913764 7.756592 8.932910 7.999479 9.032031 6.398623 4.586353 3.882221 3.268120 5.131659 5.748602 4.390259 5.854298 5.881530 2.397710 2.568374 2.555008 3.117437 8.608869 1.773401 1.795175 0.000000 7.871276 3.735636 4.503042 3.254954 3.012870 3.359205 3.493322 4.681775 5.620332 5.264191 4.363887 3.913242 2.189012 5.830471 5.503310 3.452496 4.986414 1.097326 6.929892 6.810531 3.967761 2.180422 3.449361 8.015811 2.673207 2.596768 4.327113 4.580409 3.440549 5.231207 4.831270 6.640646 5.750327 5.757822 4.526745 3.062373 5.462969 5.400493 4.851999 5.899868 0.000000 5.133897 3.923915 6.194926 4.735172 4.907171 4.113919 4.142732 4.608648 3.559253 2.617647 4.968065 5.036978 6.381988 2.112435 4.314293 6.962510 5.120817 7.336264 1.102464 5.055186 8.317810 8.640881 9.061049 2.213086 5.753492 5.196503 3.696131 3.296376 4.969360 4.783155 5.589330 3.905821 2.253068 3.278805 5.325804 5.932304 6.732966 6.159543 5.213070 4.534649 7.255146 0.000000 2.066489 6.039292 2.772335 5.030649 4.248835 6.233797 4.959902 4.498661 3.581827 5.900788 2.717956 7.428755 4.891204 4.611961 2.198946 4.179771 8.593713 6.276976 4.888600 1.119909 5.122397 6.946816 6.456657 4.407935 5.808824 6.948951 6.849208 4.519164 5.370225 5.455675 4.255158 3.675930 6.643034 6.459722 7.466149 7.699382 2.273196 9.512475 8.806754 8.628924 7.000903 5.904819 0.000000 6.943998 7.035963 2.883576 5.865453 4.571339 6.592708 5.379874 6.474914 6.641478 7.961732 4.207355 8.036212 3.472541 7.469926 5.386965 2.190718 9.293651 3.965079 8.197503 5.725517 1.094477 3.460739 2.189234 8.441477 5.916680 6.532958 7.491328 5.850676 4.962245 7.513174 6.047957 7.370831 8.620989 8.658825 8.410331 7.599542 2.819732 9.991258 9.188760 9.892437 5.062182 8.914759 5.061077 0.000000 9.342272 6.185655 5.296568 5.473903 4.841972 5.647119 5.397688 6.731534 7.601895 7.666931 5.779104 6.401196 3.423852 8.023017 7.100842 3.891165 7.428492 2.182229 9.056449 8.163613 3.453508 1.094137 2.175619 9.954275 4.879389 4.880414 6.553625 6.428589 4.953753 7.399879 6.584953 8.575016 8.161935 8.198530 6.946546 5.485297 6.012767 7.746265 7.198648 8.378925 2.505301 9.454637 8.034936 4.355826 0.000000 8.972123 7.466569 4.703242 6.456786 5.406798 6.904890 6.107931 7.429010 7.996839 8.736509 5.718742 8.077322 3.907893 8.664482 7.055030 3.405287 9.244478 3.447860 9.560321 7.740860 2.172941 2.174209 1.094663 10.122481 6.127826 6.439034 7.828514 6.911395 5.544624 8.314127 7.065680 8.864488 9.321232 9.370977 8.545858 7.343077 5.032602 9.737033 9.042457 10.061890 4.345054 10.125465 7.280145 2.510897 2.496157 0.000000 4.061210 5.848242 6.731651 6.154189 6.197476 6.214491 5.813515 5.498547 4.051997 4.508868 5.631403 7.046756 7.655361 3.336584 4.528000 7.859125 7.364598 8.849238 2.150429 4.524480 9.182902 10.055746 10.194684 1.105955 7.227618 7.316051 6.012080 4.821248 6.599974 5.725362 6.200961 3.792324 4.538654 4.896854 7.085918 7.933157 6.931545 8.353944 7.600514 6.733825 8.987578 2.481324 5.359231 9.542820 10.998271 11.222871 0.000000 2.303325 5.317359 5.266994 5.169789 5.091181 5.778388 5.096296 4.357687 2.813962 4.258301 4.229371 6.638283 6.465586 2.780167 2.982746 6.497961 7.317633 7.759402 2.190455 2.765133 7.795407 8.884851 8.893305 1.100771 6.227132 6.826399 5.895855 4.199543 5.898706 4.800959 4.842301 2.472442 4.680657 4.678244 6.607359 7.384671 5.372536 8.300339 7.621708 6.895091 8.043854 3.130989 3.655336 8.087630 9.883675 9.898698 1.789877 0.000000 3.694265 5.532821 5.501653 5.683977 5.292083 5.539571 4.788092 5.320782 3.824636 4.538676 4.602889 6.945874 6.614379 3.235674 3.737391 6.643014 7.402668 7.856313 2.162724 3.732174 7.885157 8.944112 8.948520 1.108704 6.785918 6.611051 5.419571 3.714208 5.381656 5.862137 5.951328 3.918673 4.604648 5.249796 7.182907 7.660942 5.650707 8.470058 7.455732 6.990156 8.140039 2.646386 4.319058 8.172138 9.922159 9.930021 1.769156 1.788894 0.000000 C21H25N2O(1+) 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 0 296.2374999999998 AuxInfo=1/0/N:24,17,19,12,22,23,18,21,7,6,8,10,20,14,9,15,13,16,4,11,5,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,20.3,23.4,24.1/rA:49O1N4NCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s4;s8;s2;s3s5;s2;s5;s9s10;s9s11;s3s13;s12;s13;s14;s1s15;s16;s18;s21s22;s19;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s3;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300352 0.2325962 0.1547390 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= 18915 NPrTT= 95845 LenC2= 17097 LenP2D= 54619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.72D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.952483716417 -997.909574690517 0.042909025900 -997.740489042159 0.169085648357 -997.922624922186 -0.182135880027 -998.302985372707 -0.380360450521 -998.353223178160 -0.050237805453 -998.373084867640 -0.019861689480 -998.376442527111 -0.003357659471 -998.377048481116 -0.000605954005 -998.377314123220 -0.000265642104 -998.377340669981 -0.000026546761 -998.377350587216 -0.000009917235 -998.377308789118 0.000041798098 -998.377317293569 -0.000008504451 -998.377309151912 0.000008141657 -998.377318186996 -0.000009035084 -998.377318661679 -0.000000474683 -998.377318667623 -0.000000005944 -998.377318668352 -0.000000000729 -998.377318668372 -0.000000000020 -998.377318668428 -0.000000000056 -998.377318668 21 9.932524794243e+02 -6.634010568337e+03 2.474037689441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 402652400 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= 810000000 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= 1.75D-14 1.00D-09 XBig12= 8.25D+02 2.03D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.89D+02 3.64D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.78D-01 5.12D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.04D-04 1.09D-03. 84 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.24D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.69D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.47D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.419 -29.050 255.609 -0.722 -2.869 153.664 616.263 -110.121 480.739 -26.601 0.556 287.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12402.500S Sun Nov 5 09:08:46 2017 -18.84513 -14.25707 -14.16587 -10.10333 -10.09836 -10.09430 -10.08965 -10.08530 -10.07634 -10.07192 -10.06705 -10.04698 -10.04003 -10.03696 -10.03491 -10.03451 -10.03437 -10.02797 -10.02257 -10.02226 -10.02095 -10.01702 -10.01367 -9.98030 -1.06540 -1.03431 -1.02386 -0.91087 -0.89659 -0.88229 -0.85823 -0.83952 -0.82648 -0.80860 -0.79010 -0.78141 -0.77701 -0.72939 -0.72685 -0.71829 -0.70355 -0.67612 -0.66935 -0.66292 -0.64636 -0.62148 -0.61801 -0.60181 -0.59825 -0.58861 -0.58255 -0.55964 -0.55344 -0.54266 -0.54062 -0.52955 -0.52513 -0.51969 -0.51580 -0.51075 -0.50610 -0.50121 -0.49127 -0.48751 -0.48505 -0.47590 -0.47149 -0.46796 -0.46120 -0.45617 -0.45403 -0.44985 -0.44566 -0.44435 -0.43757 -0.43155 -0.42903 -0.41968 -0.41479 -0.41012 -0.40066 -0.34712 -0.33962 -0.33134 -0.29436 -0.29284 -0.19609 -0.15587 -0.15157 -0.13766 -0.10314 -0.09399 -0.09056 -0.08400 -0.07316 -0.06706 -0.06384 -0.05065 -0.04858 -0.03740 -0.03230 -0.01945 -0.01265 -0.01161 -0.00732 0.00011 0.00575 0.01036 0.01142 0.01346 0.02503 0.02716 0.03156 0.03324 0.03681 0.03940 0.04451 0.04733 0.05454 0.05633 0.06151 0.06430 0.06597 0.07152 0.07780 0.08170 0.08311 0.08440 0.09423 0.09800 0.10041 0.10684 0.11497 0.12038 0.12216 0.13219 0.14076 0.14727 0.15192 0.15980 0.16420 0.16563 0.17080 0.17529 0.17805 0.18546 0.18662 0.19189 0.19349 0.20140 0.20248 0.20526 0.21105 0.21839 0.22389 0.23196 0.23297 0.24558 0.25017 0.25889 0.26150 0.26711 0.27364 0.27656 0.27888 0.29022 0.29063 0.29772 0.30139 0.30728 0.31056 0.31294 0.32010 0.32621 0.32788 0.33454 0.33886 0.35263 0.36367 0.37189 0.38113 0.38400 0.39698 0.40657 0.41051 0.41365 0.42856 0.43485 0.43805 0.45049 0.46110 0.47115 0.48524 0.48692 0.49604 0.50705 0.51202 0.53076 0.53366 0.54785 0.56145 0.56457 0.58806 0.59768 0.60299 0.61689 0.64426 0.65308 0.66913 0.68368 0.69474 0.70772 0.72126 0.73042 0.74942 0.75600 0.76597 0.78168 0.79511 0.80594 0.81131 0.82391 0.83801 0.84740 0.85631 0.86576 0.87190 0.87388 0.89652 0.90162 0.92211 0.92581 0.94985 0.95631 0.96213 0.96931 0.97559 0.99588 1.00055 1.01244 1.02540 1.02914 1.03489 1.05609 1.06852 1.07413 1.08313 1.09363 1.11028 1.11457 1.12858 1.14842 1.18679 1.19480 1.20494 1.23814 1.24923 1.28576 1.29612 1.33294 1.36933 1.38866 1.42798 1.45934 1.56026 1.63968 22.20265 22.30975 22.35968 22.37469 22.42468 22.43567 22.44019 22.46808 22.47222 22.48705 22.49285 22.52663 22.54125 22.55069 22.56555 22.56903 22.59730 22.63160 22.63997 22.67823 22.68567 31.34752 31.41189 41.46043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.221946 -0.091186 -0.446631 -0.184038 0.059450 -0.439731 -0.532966 -0.566415 -0.412618 -0.609452 0.170048 -0.326517 0.217759 0.562828 0.305333 0.219981 -0.699521 -0.397456 -0.391463 -0.241273 -0.363186 -0.251281 -0.197207 -0.753101 0.309933 0.277622 0.291419 0.293899 0.292828 0.240291 0.288587 0.312057 0.271725 0.268852 0.265402 0.252883 0.321552 0.266425 0.247681 0.256036 0.219178 0.226677 0.154552 0.259609 0.246331 0.251203 0.246807 0.291049 0.237991 1.00000 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.221946 -0.091186 -0.125079 0.125895 0.059450 0.129310 0.053761 -0.037536 -0.100560 -0.068876 0.170048 0.191768 0.217759 0.562828 0.305333 0.219981 0.070620 -0.178278 -0.164786 -0.086720 -0.103577 -0.004950 0.053996 0.022746 1.00000 -4.57045427e-01 3.23092102e+00 4.45008065e-01 3.17418677e+02 -2.90496729e+01 2.55608585e+02 -7.22355370e-01 -2.86893110e+00 1.53664177e+02 -13.9466 -7.0623 -0.0006 0.0003 0.0007 11.0970 52.1042 66.2946 83.0349 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 52.0678 66.2776 82.9933 93.1500 97.0504 118.6823 131.4539 159.8037 163.9977 182.1993 210.3580 220.1606 237.4229 243.5965 261.5166 264.3115 291.8269 316.7898 326.0126 343.1890 369.9364 386.8221 391.9933 422.9439 449.8047 463.8903 491.6660 504.9506 522.8949 541.7865 557.9568 568.8664 584.8796 608.7395 611.2349 634.9649 651.2639 680.8519 702.1679 710.0035 753.3417 760.7381 780.7931 792.6906 800.9733 805.2692 840.1651 856.2367 859.4057 863.1940 881.4411 914.2491 919.0923 938.0137 942.1618 946.2358 958.9889 975.4082 990.5133 990.5741 1019.2685 1019.5511 1027.3733 1039.9299 1046.8546 1047.9414 1064.3380 1090.0631 1105.2226 1109.2410 1111.8922 1137.6188 1149.5308 1164.3028 1172.0911 1177.5169 1188.2670 1200.3388 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