Gaussian 09 GINC-KIMIK2026 CBGUSER 000297956 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:24,17,23,22,20,16,19,21,9,8,14,13,7,12,10,6,15,5,11,18,4,3,2,1/CRV:5.3,6.3,7.3,15.3,17.3,19.3,20.3,24.1/rA:53O1NNNCCCCCC3C3CCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s6;s7s10;s9;s2s12;s3s7;s3s11;s10;s2;s1s4s12;s15;s16s19;s4;s21;s22;s23;s5;s6;s7;s8;s8;s9;s9;s12;s13;s13;s14;s14;s3;s16;s17;s17;s17;s19;s20;s4;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15953.inp" -scrdir="/scratch/" chk=000297956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297956 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 18 5 13 17 14 15 37 18 21 44 6 8 25 9 10 26 8 11 14 27 28 29 12 30 31 11 16 15 13 18 32 33 34 35 36 19 20 38 39 40 41 20 42 43 22 45 46 23 47 48 24 49 50 51 52 53 1.2219 1.5083 1.498 1.4975 1.5161 1.4312 1.0167 1.3946 1.4827 1.0136 1.5686 1.5595 1.1222 1.536 1.5138 1.1266 1.5305 1.502 1.557 1.1228 1.1048 1.1046 1.5333 1.109 1.1071 1.3806 1.4145 1.4196 1.5381 1.5283 1.1214 1.1133 1.1135 1.1045 1.1069 1.3917 1.3949 1.0856 1.1025 1.1 1.1024 1.4086 1.083 1.0901 1.5357 1.1126 1.1191 1.5341 1.108 1.1085 1.5269 1.1081 1.1071 1.0961 1.096 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 A107 A108 5 5 13 14 14 15 18 18 21 2 2 2 6 6 8 5 5 5 9 9 10 8 8 8 11 11 14 5 5 5 7 7 28 6 6 6 12 12 30 6 6 11 7 7 10 9 9 9 13 13 18 2 2 2 12 12 33 3 3 3 7 7 35 3 3 11 10 10 20 2 2 2 39 39 40 1 1 4 15 15 20 16 16 19 4 4 4 22 22 45 21 21 21 23 23 47 22 22 22 24 24 49 23 23 23 51 51 52 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 17 17 15 37 37 21 44 44 6 8 25 8 25 25 9 10 26 10 26 26 11 14 27 14 27 27 7 28 29 28 29 29 12 30 31 30 31 31 11 16 16 10 15 15 13 18 32 18 32 32 12 33 34 33 34 34 7 35 36 35 36 36 11 19 19 20 38 38 39 40 41 40 41 41 4 12 12 20 42 42 19 43 43 22 45 46 45 46 46 23 47 48 47 48 48 24 49 50 49 50 50 51 52 53 52 53 53 113.6978 110.6984 108.2768 107.1706 114.1238 115.5093 121.1379 121.672 116.4541 113.129 107.9873 110.702 110.7048 106.239 107.9782 111.7179 114.4875 105.3565 112.2339 107.4385 104.8652 107.92 119.3112 108.7967 102.3551 109.2926 108.7252 108.5163 110.4779 109.4443 110.8984 111.0723 106.4245 109.8137 110.0632 110.3404 110.0052 110.8044 105.7467 118.8416 123.7263 116.9461 126.5088 110.636 122.5863 108.9013 109.6603 109.2251 109.5308 108.3518 111.13 109.4674 113.8454 107.4586 109.8055 109.6509 106.4954 104.9897 112.3763 107.6292 112.1507 111.495 108.1348 109.9272 130.0308 120.0418 120.3695 119.7875 119.8361 108.7592 114.8065 109.5135 108.3093 106.7266 108.4208 121.0333 123.9929 114.9639 117.1656 121.9348 120.8994 122.3665 119.2091 118.3992 112.0772 108.5322 108.6445 110.906 109.7779 106.7308 112.8279 109.9648 108.7566 110.109 109.6799 105.2133 111.6124 109.8789 110.1112 109.6599 109.5612 105.8538 111.6979 111.1963 111.6677 107.3965 107.3095 107.3325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 17 17 17 5 5 5 17 17 17 5 5 5 13 13 13 15 15 15 37 37 37 14 14 37 37 21 21 44 44 18 18 18 44 44 44 2 2 2 8 8 8 25 25 25 2 2 2 6 6 6 25 25 25 5 5 5 10 10 10 26 26 26 5 5 9 9 26 26 11 11 11 14 14 14 27 27 27 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 6 6 6 30 30 30 31 31 31 6 6 16 16 6 6 11 11 7 7 10 10 9 9 9 18 18 18 32 32 32 9 9 13 13 32 32 3 3 11 11 10 10 38 38 15 15 42 42 4 4 4 45 45 45 46 46 46 21 21 21 47 47 47 48 48 48 22 22 22 49 49 49 50 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 21 21 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 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 8 25 6 8 25 12 33 34 12 33 34 39 40 41 39 40 41 7 35 36 7 35 36 11 19 11 19 1 12 1 12 22 45 46 22 45 46 9 10 26 9 10 26 9 10 26 7 28 29 7 28 29 7 28 29 12 30 31 12 30 31 12 30 31 11 16 11 16 11 16 5 28 29 5 28 29 5 28 29 10 15 10 15 10 15 3 35 36 3 35 36 3 35 36 13 18 32 13 18 32 13 18 32 7 15 7 15 20 38 20 38 3 19 3 19 2 33 34 2 33 34 2 33 34 1 4 1 4 1 4 20 42 20 42 19 43 19 43 16 43 16 43 23 47 48 23 47 48 23 47 48 24 49 50 24 49 50 24 49 50 51 52 53 51 52 53 51 52 53 -48.2722 -171.1528 70.8381 -170.4102 66.7093 -51.2999 56.5723 -66.7363 175.5897 -179.96 56.7314 -60.9426 -174.8874 63.6142 -58.6026 59.8547 -61.6437 176.1394 21.0197 -101.1441 139.9082 150.2362 28.0724 -90.8753 -12.1421 168.0346 -140.5622 39.6144 5.0994 -175.9979 174.9207 -6.1766 112.2059 -124.9678 -9.2754 -58.1232 64.7031 -179.6045 46.261 -82.7134 162.6146 167.6215 38.6472 -76.0249 -75.3929 155.6327 40.9607 61.4201 -60.3581 -177.2248 -62.9278 175.294 58.4273 -178.837 59.3848 -57.4819 -53.4668 67.779 -175.8921 76.6858 -162.0684 -45.7395 -168.5484 -47.3026 69.0263 -11.6344 176.6186 -140.3502 47.9028 103.3245 -68.4225 57.1687 178.6893 -63.1805 173.2375 -65.2419 52.8883 -61.3122 60.2084 178.3386 -32.5039 141.6235 -159.1982 14.9292 85.6594 -100.2132 -140.2361 -17.9259 103.5065 -21.2755 101.0347 -137.5329 94.2796 -143.4102 -21.9778 62.2619 -177.8985 -55.8929 -59.0187 60.8209 -177.1736 -175.5883 -55.7487 66.2568 9.0595 -164.4153 -178.6371 7.8882 169.3658 -9.6823 -2.5254 178.4264 -2.2269 177.6169 172.172 -7.9843 -63.2064 62.4582 179.141 176.8738 -57.4616 59.2211 55.4973 -178.8381 -62.1554 -88.9581 92.1759 30.496 -148.37 150.1818 -28.6841 -177.8752 1.9487 2.3167 -177.8594 -2.8441 179.0108 176.2035 -1.9415 2.894 -178.9466 -176.9319 1.2275 74.7337 -48.619 -163.3407 -46.7387 -170.0913 75.1869 -164.4384 72.209 -42.5127 177.9995 56.1253 -60.0906 -58.7279 179.3979 63.182 56.5957 -65.2785 178.5056 59.7921 179.755 -60.3838 -178.2074 -58.2444 61.6167 -62.4345 57.5285 177.3896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17596 LenP2D= 54177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.30D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00249 0.00293 0.00321 0.00404 0.00414 0.00464 0.00559 0.00623 0.00776 0.00818 0.00931 0.01101 0.01329 0.01409 0.01479 0.01670 0.01752 0.01856 0.01998 0.02064 0.02076 0.02119 0.02549 0.02730 0.03247 0.03363 0.03471 0.03534 0.03597 0.03864 0.04082 0.04131 0.04208 0.04379 0.04669 0.04719 0.04770 0.04833 0.04937 0.05038 0.05190 0.05305 0.05458 0.05479 0.05499 0.05572 0.05747 0.05837 0.06126 0.06643 0.06791 0.07057 0.07238 0.07624 0.07887 0.07941 0.08127 0.08314 0.08450 0.08538 0.08655 0.09050 0.09528 0.09669 0.10165 0.12080 0.12340 0.12466 0.12797 0.13881 0.14185 0.15363 0.15679 0.15987 0.15991 0.15999 0.16001 0.16010 0.16021 0.16041 0.16089 0.16148 0.16503 0.18433 0.18972 0.20865 0.21711 0.21847 0.22033 0.22100 0.22176 0.22505 0.22827 0.23512 0.24168 0.24590 0.25653 0.26249 0.26648 0.27490 0.27734 0.27948 0.28156 0.28813 0.29058 0.29450 0.29587 0.29844 0.30004 0.30857 0.31064 0.31235 0.31422 0.31474 0.31558 0.32110 0.32221 0.32268 0.32434 0.32483 0.32722 0.32782 0.32791 0.32856 0.32905 0.32926 0.32951 0.33022 0.33178 0.33261 0.33370 0.33428 0.33564 0.34111 0.34134 0.34177 0.34242 0.34819 0.35334 0.35644 0.37170 0.37758 0.39687 0.40941 0.42965 0.44830 0.45128 0.45388 0.45754 0.45827 0.48088 0.83959 RFO step: Lambda=-9.71134396D-08. 1 2 3 0.00072435 0.00000102 0.00000000 0.00000052 0.00000028 0.00000028 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 R54 R55 R56 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 A103 A104 A105 A106 A107 A108 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 2.40393 2.82686 2.80627 2.79632 2.83300 2.66912 1.92824 2.62177 2.78371 1.92976 2.96383 2.95120 2.12312 2.92309 2.90399 2.10203 2.90865 2.86015 2.94379 2.09691 2.08838 2.09400 2.92211 2.09251 2.08839 2.63775 2.69757 2.67672 2.91762 2.89317 2.09379 2.11408 2.09092 2.10653 2.08507 2.66793 2.67468 2.07084 2.08688 2.11568 2.08406 2.68746 2.07016 2.07277 2.92363 2.09471 2.08625 2.92142 2.09311 2.09658 2.91800 2.09759 2.09653 2.09032 2.08883 2.09063 1.98180 1.97326 1.91858 1.89956 2.09004 2.10886 2.14211 2.06349 2.07678 1.94657 1.92974 1.91209 1.92958 1.85942 1.88404 1.93947 1.97351 1.83609 1.98735 1.86228 1.85258 1.89904 2.10541 1.88839 1.77489 1.88590 1.89868 1.89170 1.93432 1.88809 1.96097 1.92101 1.86657 1.92828 1.92090 1.92710 1.88795 1.93291 1.86530 2.06937 2.16778 2.03862 2.21206 1.91546 2.15335 1.88570 1.93126 1.90159 1.92206 1.89095 1.93118 1.94242 1.96248 1.87986 1.88368 1.92082 1.87345 1.78654 1.93923 1.93667 1.93138 1.97108 1.89783 1.89599 2.29274 2.09420 2.09750 2.10543 2.07999 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0.00048 0.00059 0.00058 0.00025 0.00026 0.00034 0.00011 0.00012 0.00020 0.00020 0.00021 0.00029 -0.00044 -0.00044 -0.00044 -0.00049 -0.00049 -0.00049 -0.00044 -0.00044 -0.00044 -0.00023 -0.00006 0.00004 0.00002 -0.00019 -0.00028 -0.00009 0.00015 0.00003 -0.00002 0.00012 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00025 0.00008 0.00009 0.00001 0.00001 0.00001 0.00010 0.00000 -0.00001 -0.00005 0.00011 0.00008 -0.00009 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00010 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00014 0.00005 -0.00012 0.00031 0.00041 0.00040 -0.00009 0.00023 -0.00006 -0.00004 0.00005 0.00013 -0.00010 -0.00004 0.00000 0.00000 -0.00003 -0.00008 -0.00003 0.00007 0.00008 0.00003 0.00005 0.00014 0.00001 -0.00007 -0.00019 0.00000 -0.00007 -0.00002 0.00010 0.00003 -0.00004 -0.00003 0.00004 0.00007 0.00001 -0.00013 0.00005 0.00000 0.00002 0.00000 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-0.00020 -0.00010 -0.00003 -0.00011 0.00000 0.00014 0.00015 0.00028 0.00006 0.00008 0.00020 0.00019 0.00021 0.00033 -0.00014 -0.00030 -0.00008 -0.00023 -0.00020 -0.00035 0.00010 0.00007 0.00010 0.00018 0.00015 0.00019 0.00009 0.00007 0.00010 -0.00003 0.00005 -0.00012 -0.00003 0.00011 0.00020 0.00022 0.00036 0.00025 0.00030 0.00044 0.00033 0.00015 0.00030 0.00019 -0.00002 0.00007 0.00003 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00006 -0.00003 0.00021 0.00011 0.00008 -0.00002 -0.00008 -0.00017 -0.00025 -0.00013 -0.00018 -0.00006 -0.00025 -0.00031 -0.00021 -0.00017 -0.00023 -0.00013 -0.00027 -0.00033 -0.00023 0.00154 0.00114 0.00155 0.00115 0.00161 0.00121 0.00012 0.00012 -0.00004 -0.00004 -0.00001 -0.00004 0.00008 0.00005 0.00007 0.00010 0.00007 0.00010 0.00006 0.00029 0.00027 0.00029 0.00052 0.00050 0.00031 0.00054 0.00052 -0.00046 -0.00047 -0.00032 -0.00070 -0.00071 -0.00055 -0.00054 -0.00056 -0.00040 -0.00080 -0.00083 -0.00088 -0.00075 -0.00077 -0.00082 -0.00068 -0.00071 -0.00076 2.40370 2.82679 2.80631 2.79634 2.83281 2.66884 1.92815 2.62192 2.78374 1.92974 2.96395 2.95119 2.12310 2.92308 2.90399 2.10202 2.90840 2.86023 2.94388 2.09692 2.08839 2.09401 2.92221 2.09251 2.08838 2.63770 2.69768 2.67680 2.91753 2.89313 2.09375 2.11409 2.09094 2.10654 2.08508 2.66792 2.67461 2.07085 2.08689 2.11566 2.08407 2.68756 2.07018 2.07278 2.92360 2.09470 2.08622 2.92141 2.09309 2.09660 2.91795 2.09762 2.09651 2.09034 2.08887 2.09065 1.98166 1.97331 1.91847 1.89987 2.09045 2.10926 2.14202 2.06372 2.07671 1.94653 1.92979 1.91222 1.92949 1.85939 1.88404 1.93947 1.97348 1.83601 1.98731 1.86235 1.85267 1.89907 2.10546 1.88853 1.77491 1.88582 1.89849 1.89171 1.93425 1.88806 1.96107 1.92104 1.86653 1.92825 1.92094 1.92717 1.88796 1.93278 1.86535 2.06937 2.16780 2.03862 2.21200 1.91545 2.15342 1.88570 1.93113 1.90159 1.92220 1.89091 1.93122 1.94232 1.96239 1.87985 1.88384 1.92088 1.87343 1.78650 1.93930 1.93673 1.93155 1.97093 1.89773 1.89592 2.29289 2.09412 2.09745 2.10541 2.08007 1.90198 1.97276 1.94058 1.88251 1.87583 1.88692 2.13702 2.13487 2.01128 2.04384 2.13310 2.10588 2.13442 2.07780 2.07035 1.98063 1.90163 1.85092 1.91716 1.92057 1.89000 1.99067 1.89989 1.88431 1.91698 1.90466 1.86283 1.96587 1.90701 1.91259 1.91139 1.90317 1.86086 1.93574 1.94636 1.93663 1.88240 1.87793 1.88209 -0.91221 -3.06668 1.14206 -3.11332 1.01539 -1.05905 1.01321 -1.10262 3.12011 -3.04013 1.12722 -0.93323 3.09137 0.99863 -1.12732 0.85691 -1.23583 2.92140 0.48694 -1.57537 2.59410 3.01858 0.95627 -1.15744 -0.28065 2.83580 -2.80454 0.31192 0.02725 -3.11092 3.12729 -0.01088 1.84407 -2.29720 -0.26627 -1.25567 0.88624 2.91717 0.88037 -1.37972 2.88930 3.03502 0.77493 -1.23924 -1.20547 2.81763 0.80346 1.02004 -1.13955 3.10262 -1.14425 2.97934 0.93832 3.11151 0.95192 -1.08910 -0.96018 1.12365 -3.10428 1.29257 -2.90679 -0.85153 -2.95269 -0.86886 1.18639 -0.26936 3.00699 -2.50479 0.77156 1.73484 -1.27199 0.94796 3.09138 -1.11375 2.98616 -1.15361 0.92444 -1.09698 1.04643 3.12449 -0.48024 2.58982 -2.72005 0.35001 1.56643 -1.64669 -2.58637 -0.51856 1.61348 -0.48593 1.58188 -2.56927 1.50137 -2.71401 -0.58197 1.03086 3.13637 -1.01993 -1.07279 1.03272 -3.12359 -3.11150 -1.00599 1.12089 0.12974 -2.93121 -3.13666 0.08557 2.99784 -0.11900 -0.01117 -3.12801 -0.05864 3.10473 3.01432 -0.10550 -1.04999 1.11115 -3.13260 3.12211 -0.99993 1.03950 1.00767 -3.11438 -1.07494 -1.11928 2.01890 0.96437 -2.18064 3.05454 -0.09047 -3.06823 0.04417 0.04587 -3.12492 -0.04376 3.13602 3.07344 -0.02997 0.02570 3.12927 -3.08718 0.01638 1.10499 -1.04234 -3.05822 -1.02832 3.10753 1.09165 -3.10751 1.02835 -0.98754 3.10104 0.97268 -1.06031 -1.04414 3.11068 1.07769 0.99236 -1.13600 3.11419 1.03748 3.13584 -1.04878 -3.11982 -1.02146 1.07711 -1.08970 1.00866 3.10723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000012 0.004301 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.440392e-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 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 18 5 13 17 14 15 37 18 21 44 6 8 25 9 10 26 8 11 14 27 28 29 12 30 31 11 16 15 13 18 32 33 34 35 36 19 20 38 39 40 41 20 42 43 22 45 46 23 47 48 24 49 50 51 52 53 1.2721 1.4959 1.485 1.4797 1.4992 1.4124 1.0204 1.3874 1.4731 1.0212 1.5684 1.5617 1.1235 1.5468 1.5367 1.1123 1.5392 1.5135 1.5578 1.1096 1.1051 1.1081 1.5463 1.1073 1.1051 1.3958 1.4275 1.4165 1.5439 1.531 1.108 1.1187 1.1065 1.1147 1.1034 1.4118 1.4154 1.0958 1.1043 1.1196 1.1028 1.4221 1.0955 1.0969 1.5471 1.1085 1.104 1.5459 1.1076 1.1095 1.5441 1.11 1.1094 1.1062 1.1054 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 A106 A107 A108 5 5 13 14 14 15 18 18 21 2 2 2 6 6 8 5 5 5 9 9 10 8 8 8 11 11 14 5 5 5 7 7 28 6 6 6 12 12 30 6 6 11 7 7 10 9 9 9 13 13 18 2 2 2 12 12 33 3 3 3 7 7 35 3 3 11 10 10 20 2 2 2 39 39 40 1 1 4 15 15 20 16 16 19 4 4 4 22 22 45 21 21 21 23 23 47 22 22 22 24 24 49 23 23 23 51 51 52 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 17 17 15 37 37 21 44 44 6 8 25 8 25 25 9 10 26 10 26 26 11 14 27 14 27 27 7 28 29 28 29 29 12 30 31 30 31 31 11 16 16 10 15 15 13 18 32 18 32 32 12 33 34 33 34 34 7 35 36 35 36 36 11 19 19 20 38 38 39 40 41 40 41 41 4 12 12 20 42 42 19 43 43 22 45 46 45 46 46 23 47 48 47 48 48 24 49 50 49 50 50 51 52 53 52 53 53 113.5489 113.0595 109.9267 108.8367 119.7503 120.8286 122.7341 118.2293 118.9906 111.5303 110.566 109.5545 110.557 106.537 107.9473 111.1236 113.0737 105.2003 113.8666 106.7009 106.1452 108.8069 120.6312 108.1968 101.6938 108.054 108.7862 108.3866 110.8286 108.1794 112.3556 110.066 106.9465 110.4825 110.0595 110.4145 108.1715 110.7477 106.8739 118.5663 124.2047 116.8046 126.7415 109.7477 123.3781 108.0426 110.6531 108.9529 110.1261 108.3432 110.6486 111.2926 112.4416 107.7078 107.9267 110.0549 107.3409 102.3612 111.1095 110.963 110.6599 112.9346 108.7376 108.632 131.3645 119.9889 120.1779 120.6324 119.1746 108.9792 113.0324 111.188 107.855 107.4791 108.1081 122.4423 122.3111 115.2463 117.102 122.2143 120.6623 122.2911 119.0468 118.6269 113.4805 108.9636 106.0389 109.8504 110.0401 108.2874 114.0705 108.8573 107.9615 109.8373 109.1132 106.7312 112.6259 109.2638 109.5995 109.5193 109.0332 106.6192 110.9033 111.5203 110.9602 107.8575 107.5974 107.8374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 17 17 17 5 5 5 17 17 17 5 5 5 13 13 13 15 15 15 37 37 37 14 14 37 37 21 21 44 44 18 18 18 44 44 44 2 2 2 8 8 8 25 25 25 2 2 2 6 6 6 25 25 25 5 5 5 10 10 10 26 26 26 5 5 9 9 26 26 11 11 11 14 14 14 27 27 27 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 6 6 6 30 30 30 31 31 31 6 6 16 16 6 6 11 11 7 7 10 10 9 9 9 18 18 18 32 32 32 9 9 13 13 32 32 3 3 11 11 10 10 38 38 15 15 42 42 4 4 4 45 45 45 46 46 46 21 21 21 47 47 47 48 48 48 22 22 22 49 49 49 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 5 5 5 5 5 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 21 21 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 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 8 25 6 8 25 12 33 34 12 33 34 39 40 41 39 40 41 7 35 36 7 35 36 11 19 11 19 1 12 1 12 22 45 46 22 45 46 9 10 26 9 10 26 9 10 26 7 28 29 7 28 29 7 28 29 12 30 31 12 30 31 12 30 31 11 16 11 16 11 16 5 28 29 5 28 29 5 28 29 10 15 10 15 10 15 3 35 36 3 35 36 3 35 36 13 18 32 13 18 32 13 18 32 7 15 7 15 20 38 20 38 3 19 3 19 2 33 34 2 33 34 2 33 34 1 4 1 4 1 4 20 42 20 42 19 43 19 43 16 43 16 43 23 47 48 23 47 48 23 47 48 24 49 50 24 49 50 24 49 50 51 52 53 51 52 53 51 52 -52.2476 -175.6967 65.4525 -178.3761 58.1747 -60.676 58.0292 -63.1948 178.7455 -174.2019 64.5741 -53.4856 177.1243 57.221 -64.5833 49.0846 -70.8186 167.377 27.9224 -90.2277 148.664 172.8726 54.7226 -66.3857 -16.1027 162.4655 -160.6075 17.9608 1.6181 -178.209 179.1219 -0.7052 105.7337 -131.5324 -15.1723 -71.7519 50.982 167.3421 50.4366 -79.0614 165.5376 173.8909 44.3929 -71.0081 -69.0668 161.4352 46.0342 58.4564 -65.2747 177.7779 -65.5536 170.7153 53.7679 178.278 54.5469 -62.4005 -55.022 64.3715 -177.8779 74.0552 -166.5513 -48.8007 -169.1876 -49.7941 67.9565 -15.4251 172.3048 -143.5096 44.2202 99.4105 -72.8597 54.3089 177.1189 -63.819 171.084 -66.106 52.9561 -62.8576 59.9524 179.0145 -27.5141 148.3827 -155.8406 20.0562 89.7433 -94.3599 -148.2005 -29.732 92.431 -27.8588 90.6097 -147.2273 86.0133 -155.5182 -33.3552 59.0651 179.697 -58.4394 -61.4636 59.1682 -178.9681 -178.2734 -57.6415 64.2221 7.4299 -167.9444 -179.7295 4.8963 171.7592 -6.8172 -0.6354 -179.2118 -3.3451 177.8955 172.7176 -6.0417 -60.1458 63.6818 -179.4729 178.8937 -57.2787 59.5667 57.7506 -178.4218 -61.5764 -64.2182 115.6091 55.1654 -125.0073 174.9198 -5.2528 -175.8032 2.5242 2.6303 -179.0422 -2.5065 179.6828 176.0906 -1.7202 1.4685 179.2881 -176.8863 0.9333 63.3082 -59.7382 -175.2385 -58.9351 178.0186 62.5182 -178.065 58.8887 -56.6117 177.7033 55.7576 -60.733 -59.7847 178.2696 61.779 56.8894 -65.0564 178.4531 59.4888 179.7177 -60.0402 -178.7101 -58.4812 61.7609 -62.3961 57.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 298.2334999999998 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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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.8722 -1.7464 0.8507 2.6979 -129.8548 -145.4053 -146.4582 -14.7316 -5.4558 -0.0674 10.7180 -4.8325 -5.8854 -14.7316 -5.4558 -0.0674 -100.8351 -35.4501 -18.2806 -67.9841 -62.7014 -14.8304 0.3008 10.8674 -15.0397 0.7822 -8426.9003 -3619.4329 -666.6945 300.2745 -40.2229 268.5607 30.8716 32.1587 24.7916 -2182.0412 -1686.4873 -748.9024 6.6511 26.8621 73.9064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:24,17,23,22,20,16,19,21,9,8,14,13,7,12,10,6,15,5,11,18,4,3,2,1/CRV:5.3,6.3,7.3,15.3,17.3,19.3,20.3,24.1/rA:53O1NNNCCCCCC3C3CCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s6;s7s10;s9;s2s12;s3s7;s3s11;s10;s2;s1s4s12;s15;s16s19;s4;s21;s22;s23;s5;s6;s7;s8;s8;s9;s9;s12;s13;s13;s14;s14;s3;s16;s17;s17;s17;s19;s20;s4;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530945 0.1369956 0.1070355 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= 288 288 289 290 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17529 LenP2D= 53896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 291 291 292 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1017.16350383064 -1017.22425876147 -0.060754930832 -1017.50738282140 -0.283124059932 -1016.43038104083 1.077001780568 -1017.51812978319 -1.087748742355 -1017.63509525358 -0.116965470390 -1017.63619057428 -0.001095320701 -1017.63645106244 -0.000260488163 -1017.63647908098 -0.000028018542 -1017.63651655927 -0.000037478289 -1017.63652165632 -0.000005097045 -1017.63651820847 0.000003447843 -1017.63652368704 -0.000005478571 -1017.63652385001 -0.000000162962 -1017.63652385778 -0.000000007773 -1017.63652385792 -0.000000000141 -1017.63652385797 -0.000000000047 -1017.63652385797 0.000000000000 -1017.63652386 18 1.012941361084e+03 -6.620823534431e+03 2.463490041226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. -7.36582426e-01 -6.87078845e-01 3.34700763e-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 50 51 52 53 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030167410 0.058659042 0.018539318 0.004871472 0.012919194 0.009151259 0.010742082 0.008195553 0.010799522 0.012704634 0.005229870 0.001708114 -0.002071147 -0.000330636 -0.001894970 -0.000695015 0.003319094 0.012351914 -0.002206855 -0.000916825 -0.008093780 -0.001582535 0.006629902 0.000204619 0.002824698 -0.001589340 0.008502086 0.000998134 0.001610440 -0.001192220 -0.012624897 -0.007106091 -0.008905639 0.001591571 0.001651964 -0.007016134 -0.005782610 -0.004835671 -0.009180831 -0.002877896 0.000400907 -0.013452705 -0.008280343 0.015620514 -0.005152732 0.006308277 0.004598163 0.003904534 -0.005288947 -0.013349472 -0.012266470 -0.026091292 -0.055228590 -0.022679135 -0.000701311 -0.006026169 -0.001775733 0.002881358 -0.012101680 -0.000156948 -0.000302472 0.010645200 -0.001202929 0.004214089 0.001958034 -0.000213045 0.000156418 -0.000457041 -0.001124702 -0.000324769 -0.006464458 -0.000010392 0.001378170 0.000853158 -0.001675566 0.001881103 0.003211553 -0.007113529 -0.001358421 -0.002454964 0.008936261 -0.000225753 -0.000005833 0.002143951 0.000213961 -0.002601915 0.001349551 0.000104942 0.001776965 -0.002224515 -0.001024353 0.000678854 -0.000194793 0.004404192 0.004803592 0.005728970 -0.000832301 -0.000491178 0.002663702 -0.001502751 -0.001226617 0.003755266 -0.001229816 -0.001967613 0.004727005 -0.000366333 0.001980665 0.003387495 -0.005723974 -0.006601074 -0.003133453 0.005586028 -0.002273147 0.003912320 0.001948419 0.000685250 -0.000948079 0.004173870 0.004322479 0.008647876 0.000675174 0.002165594 -0.000577691 -0.003459367 -0.007352897 -0.002078829 0.002131517 -0.004012594 0.001038344 -0.007766469 -0.003213359 -0.001979228 0.000983175 -0.001208507 0.002663674 -0.009356138 -0.007155208 -0.001297386 -0.001787914 0.001023007 -0.000775078 0.001149481 -0.001464621 -0.001941694 0.000764089 0.001092323 -0.000529879 -0.002122923 -0.000602755 0.000554674 -0.002899624 0.001279989 0.005902039 -0.000546545 -0.006498642 -0.001418065 0.006178505 0.002225589 -0.000366345 0.058659042 0.009027050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.65136712746 -1017.65137902702 -0.000011899562 -1017.65137488354 0.000004143478 -1017.65137690199 -0.000002018450 -1017.65137662295 0.000000279043 -1017.65138045711 -0.000003834160 -1017.65138085337 -0.000000396260 -1017.65138087262 -0.000000019259 -1017.65138087280 -0.000000000179 -1017.65138087286 -0.000000000053 -1017.65138087292 -0.000000000066 -1017.65138087 11 1.012397752631e+03 -6.596774730535e+03 2.451866583194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V -18.719259 -14.018538 -14.001903 -13.986017 -9.987176 -9.928661 -9.927516 -9.927481 -9.925505 -9.912180 -9.907959 -9.904778 -9.903258 -9.899429 -9.897642 -9.894896 -9.894757 -9.892537 -9.892230 -9.891164 -9.888894 -9.883952 -9.883150 -9.881817 -0.931648 -0.857382 -0.839008 -0.833486 -0.761551 -0.729453 -0.728748 -0.713862 -0.683614 -0.661198 -0.653664 -0.649834 -0.622049 -0.608560 -0.581604 -0.569153 -0.552804 -0.537153 -0.533876 -0.527813 -0.510614 -0.505827 -0.476571 -0.456986 -0.447955 -0.433882 -0.427345 -0.423445 -0.413527 -0.406722 -0.402108 -0.398295 -0.392843 -0.388005 -0.383593 -0.378239 -0.365170 -0.360637 -0.355982 -0.352925 -0.346111 -0.344833 -0.336309 -0.330615 -0.327554 -0.323801 -0.320204 -0.317500 -0.314181 -0.309919 -0.302657 -0.297742 -0.293279 -0.287545 -0.283517 -0.282821 -0.273014 -0.267280 -0.256281 -0.243087 -0.207088 -0.199143 -0.191853 -0.159870 -0.154974 -0.019752 -0.013517 -0.008911 0.051194 0.061138 0.077396 0.080708 0.087939 0.096896 0.098244 0.101903 0.105815 0.112578 0.117469 0.118643 0.121469 0.125585 0.129161 0.135475 0.138504 0.142921 0.145316 0.146944 0.150012 0.152068 0.155786 0.160011 0.161373 0.166725 0.170758 0.172313 0.174058 0.176791 0.179559 0.184196 0.186594 0.192261 0.193227 0.196364 0.199642 0.208458 0.215943 0.217282 0.221486 0.225260 0.227971 0.232356 0.238487 0.243570 0.246156 0.249962 0.257280 0.261785 0.265166 0.270893 0.279190 0.280888 0.281617 0.290924 0.291762 0.301436 0.305531 0.310119 0.315547 0.319930 0.326338 0.337988 0.340909 0.345855 0.355776 0.357674 0.359830 0.364237 0.368849 0.370635 0.377799 0.380385 0.383103 0.387753 0.397370 0.400895 0.401766 0.405835 0.408310 0.412942 0.423262 0.427330 0.435248 0.441054 0.450661 0.461452 0.466362 0.475728 0.478017 0.479839 0.487129 0.491602 0.502160 0.509883 0.511354 0.514223 0.531178 0.538618 0.549461 0.554352 0.557122 0.566525 0.576797 0.577483 0.596908 0.602032 0.620492 0.643661 0.650980 0.661843 0.695487 0.703227 0.709654 0.727664 0.731935 0.762999 0.780162 0.787345 0.800805 0.820715 0.829684 0.838236 0.841063 0.851297 0.856721 0.869958 0.878659 0.888185 0.908634 0.928914 0.932885 0.942700 0.945190 0.951285 0.971134 0.975338 0.990142 1.000732 1.006633 1.011993 1.019180 1.028995 1.040151 1.051560 1.052836 1.068188 1.077618 1.077991 1.091421 1.100394 1.118349 1.126226 1.131936 1.140698 1.154574 1.158491 1.170405 1.179881 1.189391 1.201500 1.205622 1.225119 1.238342 1.242673 1.266370 1.279056 1.282058 1.303694 1.318773 1.361976 1.377257 1.384274 1.436059 1.452153 1.492451 1.534189 1.542357 1.581831 1.633255 1.750141 22.347383 22.470398 22.493259 22.542429 22.575126 22.586861 22.588944 22.600191 22.625408 22.634242 22.643088 22.651168 22.662336 22.672425 22.701657 22.705147 22.711482 22.746234 22.755472 22.839340 31.492439 31.533512 31.574429 41.588157 29.117650 22.045760 22.047361 22.049040 15.956740 15.958687 15.959433 15.954065 15.958685 15.957469 15.957100 15.957171 15.955750 15.956163 15.953676 15.959128 15.956690 15.956460 15.957992 15.956478 15.955509 15.950322 15.957746 15.954820 2.435508 1.712098 1.684832 2.094802 1.533546 1.427975 1.473462 1.398066 1.538250 1.561659 1.515710 1.606247 1.494650 1.517667 1.508521 1.448752 1.501319 1.412374 1.426272 1.434077 1.438785 1.408366 1.322824 1.181691 1.296971 1.049585 1.201399 1.191468 1.160011 1.274194 1.181914 1.206072 1.305242 1.104937 1.072775 1.257787 1.309501 1.292691 1.273437 1.348220 1.251021 1.217399 1.505851 1.409864 1.263868 1.392732 1.197249 1.217409 1.346046 1.334374 1.323251 1.331301 1.317551 1.281585 1.137225 1.243112 1.488120 1.504784 1.479957 1.256164 1.983723 1.222682 2.282492 1.696815 1.520753 1.432664 2.039710 1.630586 1.217566 1.336032 1.275319 1.158341 1.036170 1.088410 1.067742 1.354913 1.354728 1.289292 1.355640 1.129375 1.339061 1.089068 1.282151 1.249177 1.357131 1.331483 1.239872 1.381232 1.217034 1.177723 1.167124 1.348751 1.327947 1.101530 1.599280 1.286376 1.149883 1.289714 1.199852 1.304828 1.340081 1.442687 1.367013 1.280378 1.149766 1.385014 1.296314 1.420752 1.380125 1.439629 1.610378 1.415129 1.520138 1.397015 1.575767 1.458179 1.692502 1.634666 1.288510 1.540251 1.386254 1.404389 1.435450 1.430160 1.576971 1.656791 1.678953 1.510349 1.606352 1.563060 1.952163 1.540270 1.733762 1.754794 1.694142 1.973167 1.726497 2.085193 1.709013 1.694881 1.534978 2.004386 1.693609 2.097499 2.050783 2.341690 1.963486 1.934861 2.026213 2.174045 2.480502 1.967974 2.132542 2.344877 1.715033 2.020417 2.449232 2.271623 2.294837 2.191504 2.046542 2.167450 2.222033 1.982169 2.460129 2.384475 1.983107 2.182472 1.956671 1.903270 2.251513 1.720122 2.164072 1.940526 2.099677 2.204860 1.993351 3.059305 2.453128 2.285693 2.203789 2.199802 2.466025 2.281535 2.172470 2.374352 2.300120 2.379610 2.513858 2.635119 2.532274 2.734531 2.574220 2.593778 2.670856 2.436454 2.768777 2.910056 2.927021 2.944448 2.836299 2.784693 2.736669 2.973587 2.929597 2.916963 2.835153 2.913035 2.873598 2.936808 2.856878 2.960312 2.753557 2.832497 2.812099 2.641145 2.839562 2.611047 2.610032 2.667216 2.658009 2.702068 2.647164 2.779295 2.995132 2.672887 2.726018 2.783376 2.729076 2.776125 2.732741 2.705693 2.718815 2.905255 2.896013 3.156175 2.877358 2.729234 2.897551 2.938194 3.042154 3.013460 3.017431 3.116401 3.649659 3.276073 3.289061 3.217510 3.960864 5.179669 57.409625 57.406303 57.414949 57.410114 57.397274 57.407424 57.405310 57.405544 57.404796 57.409465 57.388804 57.406911 57.373294 57.394639 57.387877 57.380170 57.404609 57.390719 57.393498 57.394961 80.074086 80.071202 80.071910 105.843329 1.012397752631D+03 PT11072S 2018-04-21T04:15:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13241 0.85928 0.96825 0.83355 1.24916 1.11117 1.05981 0.37026 0.27429 0.37616 1.15950 0.83073 0.83368 0.81028 0.91756 0.99215 1.06573 0.09527 0.19013 0.23383 1.15932 0.83096 0.83205 0.78244 0.93631 0.92035 1.19594 0.12660 0.11304 0.47179 1.15919 0.83112 0.82564 0.71379 0.95870 0.99168 1.15408 0.12987 0.16875 0.44698 1.17442 0.81402 0.72452 0.61255 0.86534 0.87723 0.82224 0.01696 0.10822 0.04447 1.17428 0.81396 0.71754 0.62872 0.87124 0.86133 0.90284 0.04062 0.04286 0.14520 1.17424 0.81400 0.72105 0.58536 0.85085 0.89184 0.90845 0.01145 0.04309 0.13596 1.17428 0.81410 0.72187 0.67307 0.87021 0.90593 0.89043 0.12820 0.22594 0.18788 1.17427 0.81409 0.72050 0.66569 0.87239 0.92574 0.87140 0.11394 0.26907 0.11339 1.17432 0.81375 0.75284 0.38768 0.89161 0.91377 0.81211 -0.09474 -0.08782 0.03638 1.17427 0.81368 0.74644 0.45307 0.90642 0.89592 0.83171 0.09723 -0.04199 0.16551 1.17425 0.81398 0.72095 0.61264 0.86898 0.89155 0.88903 0.02513 0.09080 0.09279 1.17434 0.81412 0.72896 0.66514 0.78343 0.89555 0.94662 0.05706 0.11808 0.26795 1.17437 0.81415 0.73172 0.66734 0.91348 0.76374 0.93944 0.15959 0.08458 0.25416 1.17439 0.81383 0.76591 0.33726 0.83323 0.96314 0.78433 0.04249 -0.08994 0.15597 1.17428 0.81405 0.74432 0.53439 0.90744 0.91323 0.83272 0.24272 0.04370 0.27107 1.17428 0.81425 0.73437 0.69229 0.92269 0.81949 0.94069 0.19438 0.12176 0.23235 1.17451 0.81390 0.78751 0.26711 0.92187 0.83409 0.74436 0.08609 0.04746 0.14162 1.17427 0.81413 0.74244 0.54257 0.89595 0.92429 0.83772 0.12038 0.13420 0.23662 1.17439 0.81411 0.75351 0.51431 0.88730 0.93578 0.79461 0.03792 0.10664 0.20062 1.17431 0.81426 0.72819 0.64604 0.75578 0.95612 0.91934 0.06523 0.16203 0.16150 1.17430 0.81423 0.72714 0.60079 0.91180 0.86133 0.88935 0.17602 0.04157 0.14912 1.17429 0.81430 0.72637 0.59062 0.90189 0.86505 0.89444 0.16979 0.05761 0.15234 1.17422 0.81435 0.72628 0.67578 0.91245 0.90490 0.90269 0.20774 0.18934 0.19012 0.51442 0.27672 0.50759 0.27879 0.50430 0.21053 0.51766 0.26788 0.51416 0.26582 0.51249 0.25489 0.51704 0.25878 0.50654 0.23752 0.51012 0.27104 0.51309 0.26639 0.51773 0.26541 0.51677 0.25528 0.50707 0.22490 0.52304 0.24600 0.51379 0.25560 0.51534 0.28022 0.51665 0.25903 0.52005 0.23981 0.52029 0.26126 0.50097 0.19988 0.51237 0.28441 0.50175 0.24497 0.51143 0.27646 0.51254 0.29148 0.51425 0.28552 0.51663 0.29902 0.51455 0.27072 0.51509 0.26509 0.51424 0.27113 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 50 51 52 53 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234335 -0.128855 -0.368808 -0.379797 -0.059965 -0.198613 -0.136288 -0.591905 -0.540466 0.400102 -0.042255 -0.180108 -0.451269 -0.502578 0.219402 -0.477920 -0.646537 0.181479 -0.422570 -0.219176 -0.382800 -0.345651 -0.346711 -0.697864 0.208861 0.213624 0.285170 0.214459 0.220019 0.232624 0.224185 0.255935 0.218835 0.220522 0.216855 0.227950 0.268027 0.230967 0.230616 0.204437 0.224318 0.240132 0.218449 0.299156 0.203218 0.253284 0.212108 0.195979 0.200229 0.184352 0.214733 0.219817 0.214627 0.00000 -9.92866 -9.92752 -9.92748 -9.92550 -9.91218 -9.90796 -9.90478 -9.90326 -9.89943 -9.89764 -9.89490 -9.89476 -9.89254 -9.89223 -9.89116 -9.88889 -9.88395 -9.88315 -9.88182 -0.93165 -0.85738 -0.83901 -0.83349 -0.76155 -0.72945 -0.72875 -0.71386 -0.68361 -0.66120 -0.65366 -0.64983 -0.62205 -0.60856 -0.58160 -0.56915 -0.55280 -0.53715 -0.53388 -0.52781 -0.51061 -0.50583 -0.47657 -0.45699 -0.44796 -0.43388 -0.42735 -0.42344 -0.41353 -0.40672 -0.40211 -0.39829 -0.39284 -0.38800 -0.38359 -0.37824 -0.36517 -0.36064 -0.35598 -0.35292 -0.34611 -0.34483 -0.33631 -0.33062 -0.32755 -0.32380 -0.32020 -0.31750 -0.31418 -0.30992 -0.30266 -0.29774 -0.29328 -0.28754 -0.28352 -0.28282 -0.27301 -0.26728 -0.25628 -0.24309 -0.20709 -0.19914 -0.19185 -0.15987 -0.15497 -0.01975 -0.01352 -0.00891 0.05119 0.06114 0.07740 0.08071 0.08794 0.09690 0.09824 0.10190 0.10582 0.11258 0.11747 0.11864 0.12147 0.12558 0.12916 0.13547 0.13850 0.14292 0.14532 0.14694 0.15001 0.15207 0.15579 0.16001 0.16137 0.16672 0.17076 0.17231 0.17406 0.17679 0.17956 0.18420 0.18659 0.19226 0.19323 0.19636 0.19964 0.20846 0.21594 0.21728 0.22149 0.22526 0.22797 0.23236 0.23849 0.24357 0.24616 0.24996 0.25728 0.26178 0.26517 0.27089 0.27919 0.28089 0.28162 0.29092 0.29176 0.30144 0.30553 0.31012 0.31555 0.31993 0.32634 0.33799 0.34091 0.34585 0.35578 0.35767 0.35983 0.36424 0.36885 0.37064 0.37780 0.38038 0.38310 0.38775 0.39737 0.40089 0.40177 0.40583 0.40831 0.41294 0.42326 0.42733 0.43525 0.44105 0.45066 0.46145 0.46636 0.47573 0.47802 0.47984 0.48713 0.49160 0.50216 0.50988 0.51135 0.51422 0.53118 0.53862 0.54946 0.55435 0.55712 0.56653 0.57680 0.57748 0.59691 0.60203 0.62049 0.64366 0.65098 0.66184 0.69549 0.70323 0.70965 0.72766 0.73193 0.76300 0.78016 0.78734 0.80081 0.82072 0.82968 0.83824 0.84106 0.85130 0.85672 0.86996 0.87866 0.88819 0.90863 0.92891 0.93288 0.94270 0.94519 0.95128 0.97113 0.97534 0.99014 1.00073 1.00663 1.01199 1.01918 1.02900 1.04015 1.05156 1.05284 1.06819 1.07762 1.07799 1.09142 1.10039 1.11835 1.12623 1.13194 1.14070 1.15457 1.15849 1.17040 1.17988 1.18939 1.20150 1.20562 1.22512 1.23834 1.24267 1.26637 1.27906 1.28206 1.30369 1.31877 1.36198 1.37726 1.38427 1.43606 1.45215 1.49245 1.53419 1.54236 1.58183 1.63326 1.75014 22.34738 22.47040 22.49326 22.54243 22.57513 22.58686 22.58894 22.60019 22.62541 22.63424 22.64309 22.65117 22.66234 22.67242 22.70166 22.70515 22.71148 22.74623 22.75547 22.83934 31.49244 31.53351 31.57443 41.58816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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|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|V|V|V|V|V -18.71926 -14.01854 -14.00190 -13.98602 -9.98718 -9.92866 -9.92752 -9.92748 -9.92550 -9.91218 -9.90796 -9.90478 -9.90326 -9.89943 -9.89764 -9.89490 -9.89476 -9.89254 -9.89223 -9.89116 -9.88889 -9.88395 -9.88315 -9.88182 -0.93165 -0.85738 -0.83901 -0.83349 -0.76155 -0.72945 -0.72875 -0.71386 -0.68361 -0.66120 -0.65366 -0.64983 -0.62205 -0.60856 -0.58160 -0.56915 -0.55280 -0.53715 -0.53388 -0.52781 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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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13251 0.85920 0.97159 0.85338 1.25496 1.06074 1.06461 0.40466 0.31501 0.35931 1.15939 0.83085 0.82666 0.78275 0.90926 1.06314 1.03561 0.07476 0.25056 0.18048 1.15919 0.83115 0.81970 0.75758 0.95812 0.93776 1.19314 0.16061 0.12402 0.45678 1.15919 0.83114 0.82696 0.70676 0.96410 1.04457 1.09496 0.11923 0.27838 0.34268 1.17441 0.81403 0.72491 0.61055 0.86342 0.89000 0.81326 0.00482 0.14878 0.02788 1.17430 0.81397 0.71750 0.63351 0.86977 0.85335 0.90496 0.05221 0.03652 0.14199 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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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275976 -0.113473 -0.398049 -0.367958 -0.072057 -0.198074 -0.130006 -0.572033 -0.524737 0.366276 -0.035881 -0.179679 -0.439231 -0.472322 0.254467 -0.476924 -0.641398 0.186429 -0.415418 -0.210704 -0.388600 -0.331865 -0.352741 -0.686066 0.210827 0.214950 0.274728 0.221199 0.211299 0.236827 0.221125 0.240418 0.213971 0.212671 0.205584 0.223939 0.275138 0.227085 0.222543 0.194816 0.230196 0.225413 0.213144 0.302707 0.206171 0.256947 0.214845 0.192374 0.192451 0.195069 0.213439 0.216518 0.209626 0.00000 -8.93999829e-01 -6.14537565e-01 -5.33273099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2723 -1.5620 -1.3554 3.0725 -127.4607 -145.2207 -145.7277 -12.7399 -6.7589 -2.2858 12.0090 -5.7510 -6.2580 -12.7399 -6.7589 -2.2858 -113.9764 -34.4755 -44.0876 -67.1654 -63.0803 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0.000081697 -0.000019324 0.000008245 -0.000008556 0.000028878 0.000026564 0.000020414 0.000000373 0.000010824 0.000020118 0.000011451 0.000006453 -0.000002439 0.000000638 -0.000025369 0.000013105 -0.000007616 0.000017080 -0.000013350 -0.000002277 -0.000008016 0.000004748 -0.000005416 0.000005895 -0.000005086 -0.000002659 0.000004253 -0.000003906 0.000000967 0.000000598 0.000010376 0.000000369 0.000002635 0.000003465 -0.000003907 0.000001228 0.000002965 0.000001325 -0.000003369 -0.000007670 0.000006253 0.000003577 0.000004548 -0.000007650 0.000006333 0.000001669 -0.000001189 0.000003505 -0.000001222 -0.000014125 0.000008427 -0.000011710 0.000004999 0.000017371 -0.000003314 0.000023644 0.000015586 -0.000022682 0.000004588 0.000005377 -0.000000092 0.000005911 -0.000005814 -0.000004953 0.000006823 -0.000004534 0.000006762 0.000012782 -0.000002487 -0.000004080 0.000001318 -0.000007399 -0.000002176 -0.000005276 -0.000005200 -0.000006521 0.000007477 0.000014882 -0.000024706 -0.000004482 -0.000013213 0.000000487 0.000002840 -0.000005332 -0.000009429 -0.000007090 -0.000003984 -0.000000710 0.000001388 0.000006364 0.000012619 0.000003726 0.000000958 -0.000001434 -0.000003965 0.000014202 -0.000001255 0.000001253 -0.000007621 0.000009355 -0.000007543 -0.000010323 0.000001946 0.000003400 -0.000004499 -0.000001487 298.2334999999998 AuxInfo=1/0/N:24,17,23,22,20,16,19,21,9,8,14,13,7,12,10,6,15,5,11,18,4,3,2,1/CRV:5.3,6.3,7.3,15.3,17.3,19.3,20.3,24.1/rA:53O1NNNCCCCCC3C3CCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s6;s7s10;s9;s2s12;s3s7;s3s11;s10;s2;s1s4s12;s15;s16s19;s4;s21;s22;s23;s5;s6;s7;s8;s8;s9;s9;s12;s13;s13;s14;s14;s3;s16;s17;s17;s17;s19;s20;s4;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000297956 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:24,17,23,22,20,16,19,21,9,8,14,13,7,12,10,6,15,5,11,18,4,3,2,1/CRV:5.3,6.3,7.3,15.3,17.3,19.3,20.3,24.1/rA:53O1NNNCCCCCC3C3CCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s6;s7s10;s9;s2s12;s3s7;s3s11;s10;s2;s1s4s12;s15;s16s19;s4;s21;s22;s23;s5;s6;s7;s8;s8;s9;s9;s12;s13;s13;s14;s14;s3;s16;s17;s17;s17;s19;s20;s4;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16895.inp" -scrdir="/scratch/" chk=000297956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297956 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000382 0.000088 0.093516 0.023736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.8590334368 298 692 298 89 89 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 53 53 53 1.00e+00 60 F C20H29N3O 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 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:24,17,23,22,20,16,19,21,9,8,14,13,7,12,10,6,15,5,11,18,4,3,2,1/CRV:5.3,6.3,7.3,15.3,17.3,19.3,20.3,24.1/rA:53O1NNNCCCCCC3C3CCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s6;s7s10;s9;s2s12;s3s7;s3s11;s10;s2;s1s4s12;s15;s16s19;s4;s21;s22;s23;s5;s6;s7;s8;s8;s9;s9;s12;s13;s13;s14;s14;s3;s16;s17;s17;s17;s19;s20;s4;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530946 0.1369956 0.1070355 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= 20503 NPrTT= 102969 LenC2= 17529 LenP2D= 53896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 291 291 291 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1017.18489136722 -1017.19660846920 -0.011717101984 -1017.48382102700 -0.287212557799 -1017.17763031928 0.306190707719 -1017.61404652463 -0.436416205353 -1017.64760392670 -0.033557402065 -1017.65104678241 -0.003442855717 -1017.65127469230 -0.000227909890 -1017.65129727468 -0.000022582376 -1017.65130189253 -0.000004617847 -1017.65129364057 0.000008251961 -1017.65129950408 -0.000005863510 -1017.65129691771 0.000002586363 -1017.65130012873 -0.000003211022 -1017.65130019785 -0.000000069121 -1017.65130019934 -0.000000001490 -1017.65130019938 -0.000000000035 -1017.65130019940 -0.000000000025 -1017.65130019942 -0.000000000015 -1017.65130020 19 1.012397985386e+03 -6.596775083103e+03 2.451866764081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 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= 740000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.57D+02 8.93D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 9.30D+01 2.33D+00. 159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.54D-01 4.41D-02. 159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 8.12D-05 7.63D-04. 82 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.07D-08 6.74D-06. 3 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.07D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.90D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 723 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.220 -8.316 250.807 -18.654 -6.432 173.544 431.843 -13.557 431.816 -59.404 -35.547 333.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9526.700S 2018-04-21T04:55:38.000+02:00 -18.71926 -14.01853 -14.00191 -13.98602 -9.98717 -9.92866 -9.92752 -9.92748 -9.92550 -9.91217 -9.90796 -9.90477 -9.90325 -9.89942 -9.89766 -9.89489 -9.89476 -9.89255 -9.89223 -9.89116 -9.88890 -9.88396 -9.88315 -9.88183 -0.93164 -0.85738 -0.83900 -0.83348 -0.76155 -0.72945 -0.72875 -0.71386 -0.68361 -0.66120 -0.65366 -0.64983 -0.62205 -0.60856 -0.58160 -0.56915 -0.55280 -0.53715 -0.53387 -0.52781 -0.51061 -0.50583 -0.47657 -0.45698 -0.44796 -0.43388 -0.42734 -0.42344 -0.41352 -0.40672 -0.40211 -0.39829 -0.39284 -0.38800 -0.38359 -0.37823 -0.36517 -0.36064 -0.35598 -0.35293 -0.34611 -0.34483 -0.33631 -0.33061 -0.32755 -0.32380 -0.32020 -0.31750 -0.31418 -0.30992 -0.30266 -0.29774 -0.29328 -0.28754 -0.28352 -0.28282 -0.27301 -0.26728 -0.25628 -0.24309 -0.20708 -0.19915 -0.19185 -0.15988 -0.15498 -0.01975 -0.01352 -0.00892 0.05120 0.06114 0.07739 0.08072 0.08795 0.09690 0.09825 0.10190 0.10581 0.11257 0.11747 0.11865 0.12146 0.12559 0.12916 0.13548 0.13851 0.14292 0.14531 0.14695 0.15001 0.15206 0.15578 0.16001 0.16137 0.16672 0.17075 0.17230 0.17406 0.17680 0.17956 0.18420 0.18660 0.19226 0.19323 0.19636 0.19964 0.20846 0.21594 0.21728 0.22149 0.22526 0.22797 0.23235 0.23848 0.24357 0.24616 0.24996 0.25727 0.26178 0.26517 0.27088 0.27919 0.28088 0.28161 0.29093 0.29178 0.30142 0.30552 0.31007 0.31555 0.31993 0.32633 0.33799 0.34088 0.34585 0.35576 0.35767 0.35982 0.36424 0.36884 0.37063 0.37782 0.38038 0.38309 0.38775 0.39738 0.40087 0.40175 0.40580 0.40831 0.41297 0.42327 0.42729 0.43522 0.44104 0.45065 0.46146 0.46636 0.47573 0.47802 0.47984 0.48707 0.49159 0.50216 0.50987 0.51135 0.51421 0.53111 0.53862 0.54948 0.55435 0.55711 0.56655 0.57680 0.57750 0.59693 0.60203 0.62049 0.64368 0.65100 0.66184 0.69549 0.70323 0.70966 0.72767 0.73194 0.76303 0.78018 0.78736 0.80083 0.82072 0.82970 0.83823 0.84105 0.85131 0.85673 0.86995 0.87867 0.88819 0.90864 0.92891 0.93288 0.94271 0.94520 0.95129 0.97114 0.97534 0.99011 1.00074 1.00661 1.01200 1.01918 1.02898 1.04015 1.05155 1.05283 1.06818 1.07762 1.07799 1.09143 1.10038 1.11835 1.12623 1.13194 1.14070 1.15457 1.15848 1.17041 1.17988 1.18939 1.20150 1.20562 1.22512 1.23834 1.24268 1.26640 1.27907 1.28207 1.30368 1.31873 1.36194 1.37725 1.38428 1.43605 1.45216 1.49244 1.53420 1.54234 1.58181 1.63327 1.75014 22.34738 22.47041 22.49326 22.54243 22.57513 22.58686 22.58895 22.60019 22.62541 22.63424 22.64309 22.65117 22.66234 22.67243 22.70166 22.70515 22.71148 22.74623 22.75547 22.83933 31.49245 31.53351 31.57443 41.58816 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 50 51 52 53 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276027 -0.113267 -0.398044 -0.368064 -0.072086 -0.198100 -0.130013 -0.572227 -0.524585 0.366313 -0.035743 -0.179812 -0.439229 -0.472389 0.254464 -0.477024 -0.641435 0.186573 -0.415454 -0.210736 -0.388488 -0.331907 -0.352664 -0.686071 0.210830 0.214995 0.274675 0.221219 0.211328 0.236770 0.221123 0.240490 0.213964 0.212652 0.205591 0.223943 0.275153 0.227119 0.222550 0.194833 0.230197 0.225409 0.213154 0.302710 0.206124 0.256929 0.214836 0.192364 0.192421 0.195051 0.213441 0.216515 0.209630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.276027 -0.113267 -0.122891 -0.065354 0.138744 0.016894 0.144661 -0.139680 -0.066692 0.366313 -0.035743 0.060678 -0.012613 -0.042856 0.254464 -0.249905 0.006144 0.186573 -0.190045 0.002418 0.074565 0.075292 0.034808 -0.046484 0.00000 8.28584761e-01 6.90111410e-01 -5.46632885e-01 2.74220149e+02 -8.31628011e+00 2.50806955e+02 -1.86536796e+01 -6.43210549e+00 1.73544379e+02 -12.0169 -7.5144 -3.5935 -0.0006 0.0003 0.0006 11.6676 15.1593 31.2495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6697 15.0347 31.1438 40.4836 60.4218 71.5335 94.2733 106.6916 116.1312 162.0838 170.5355 187.3416 202.7264 207.7516 223.7812 227.1208 242.6433 253.2139 286.2813 292.5454 318.9833 352.8112 377.2900 385.5398 393.8784 418.4179 439.6731 454.4926 479.2632 493.5455 504.3866 526.0014 534.7145 549.2058 567.0345 583.4345 610.7018 652.2599 670.7698 689.8671 710.8537 724.4860 735.1561 745.6228 781.2273 793.1968 820.2985 838.3440 843.6524 852.4884 859.7645 903.7915 913.2942 915.6402 945.5034 948.5545 956.8674 972.2055 981.9300 989.4516 995.4441 1018.7120 1032.9019 1042.5860 1045.8318 1064.1035 1066.1941 1081.1924 1098.2524 1105.2211 1115.1436 1117.5561 1128.4127 1133.2370 1141.0771 1158.4302 1169.6976 1178.9421 1187.2536 1193.4369 1202.1061 1202.9161 1226.2639 1237.0541 1246.8940 1255.4915 1260.0782 1265.0200 1269.0065 1282.8288 1287.1337 1290.5900 1306.0864 1308.2619 1314.5708 1330.1580 1333.6241 1335.2269 1349.2645 1351.6063 1354.2887 1362.4745 1372.6663 1378.6602 1390.7001 1425.4113 1433.2639 1454.3008 1456.7678 1457.6727 1460.1357 1471.9812 1472.7911 1475.6581 1477.4544 1479.7747 1483.9155 1485.9761 1486.5277 1489.4151 1494.6745 1610.6450 1611.2972 1635.6156 2815.8557 2858.6858 2877.7820 2910.4288 2942.7337 2957.9392 2969.5836 2974.1714 2976.1986 2982.9745 2992.7467 2995.1980 2999.3805 3003.0697 3021.1925 3030.2284 3042.0617 3047.5458 3053.7494 3055.7013 3070.4648 3072.0264 3074.4449 3084.1181 3116.4277 3135.8511 3152.0030 3552.0584 3561.9517 3.6192 4.8103 4.2806 3.8184 3.7705 1.7634 3.9760 3.5392 2.7370 3.2977 2.8616 1.4397 2.3150 3.7046 3.1806 1.3467 3.2033 3.5256 2.6334 3.3726 2.8028 2.5668 3.0846 2.9283 2.8805 2.5661 2.5041 1.6063 4.1423 2.6473 4.1483 2.9115 3.0293 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