Gaussian 09 GINC-KIMIK2033 CBGUSER 000200596 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 388.15599999999984 0 1 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5451.inp" -scrdir="/scratch/" chk=000200596.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 000200596 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 16 16 16 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 28 15 18 18 23 20 24 16 43 17 44 19 45 24 27 21 46 22 47 25 50 26 51 14 14 27 28 16 17 29 20 30 24 31 19 32 21 33 25 34 22 35 23 36 26 37 38 39 40 41 42 48 49 52 53 54 1.4492 1.4295 1.424 1.4433 1.4452 1.4393 1.4152 1.0048 1.4383 0.9827 1.4229 0.9819 1.4301 1.449 1.4317 0.9888 1.4267 0.9819 1.427 0.9823 1.4412 0.9956 1.2234 1.2811 1.4681 1.5033 1.5452 1.5441 1.1166 1.5497 1.1187 1.5464 1.1172 1.5487 1.1193 1.5412 1.1236 1.5363 1.1125 1.5479 1.1131 1.5395 1.1214 1.5351 1.1177 1.1078 1.1052 1.1123 1.1049 1.1148 1.1147 1.1099 1.1025 1.1052 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 20 16 17 19 24 21 22 25 26 14 12 12 13 1 1 1 16 16 17 4 4 4 15 15 20 5 5 5 15 15 24 1 1 1 2 2 19 6 6 6 18 18 21 3 3 3 16 16 25 8 8 8 19 19 22 9 9 9 21 21 23 2 2 2 22 22 26 3 3 3 7 7 17 10 10 10 20 20 39 11 11 11 23 23 41 7 7 7 13 13 48 14 14 14 52 52 53 1 2 3 4 5 6 7 8 9 10 11 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 23 24 43 44 45 27 46 47 50 51 27 13 28 28 16 17 29 17 29 29 15 20 30 20 30 30 15 24 31 24 31 31 2 19 32 19 32 32 18 21 33 21 33 33 16 25 34 25 34 34 19 22 35 22 35 35 21 23 36 23 36 36 22 26 37 26 37 37 7 17 38 17 38 38 20 39 40 39 40 40 23 41 42 41 42 42 13 48 49 48 49 49 52 53 54 53 54 54 115.2456 119.1243 114.4839 112.4875 110.3649 111.7222 115.3625 109.8855 111.8199 110.2239 109.3382 122.535 121.646 115.3349 123.0174 104.3001 107.5694 108.9559 112.6002 112.1511 110.8955 112.8248 108.4473 103.2745 109.9343 110.3777 111.8458 103.5129 107.7391 109.8802 114.1341 110.6716 110.5881 110.0264 104.6725 112.5902 113.9978 101.8855 113.8919 106.8432 112.2781 102.9114 112.3379 111.4745 110.5697 108.2326 104.1124 109.3948 111.9584 112.1332 110.6484 104.4029 108.5418 108.4133 112.5293 111.3475 111.2636 108.9147 110.3577 101.9014 112.9747 109.7125 112.3807 112.8598 107.7406 100.778 112.1781 111.5855 111.1096 103.0518 112.49 109.9457 103.8902 111.7437 114.9446 110.0937 110.289 103.3939 111.4546 110.7644 110.5653 110.2857 104.4954 106.6068 112.704 111.9917 110.322 110.5179 110.6442 102.2041 106.4226 115.7951 111.286 110.8309 110.3844 112.0786 106.9277 108.1151 108.3215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 15 23 23 23 18 18 18 24 24 24 20 20 20 43 43 43 44 44 44 45 45 45 27 27 27 24 24 24 46 46 46 47 47 47 50 50 50 51 51 51 27 27 14 14 14 12 12 12 13 13 13 1 1 1 17 17 17 29 29 29 1 1 1 16 16 16 29 29 29 4 4 4 15 15 15 30 30 30 5 5 5 15 15 15 31 31 31 1 1 1 2 2 2 32 32 32 6 6 6 18 18 18 33 33 33 3 3 3 16 16 16 34 34 34 8 8 8 19 19 19 35 35 35 9 9 9 21 21 21 36 36 36 2 2 2 22 22 22 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 15 15 15 18 18 18 18 18 18 23 23 23 20 20 20 24 24 24 16 16 16 17 17 17 19 19 19 24 24 24 27 27 27 21 21 21 22 22 22 25 25 25 26 26 26 14 14 27 27 27 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 16 17 29 2 19 32 1 19 32 22 26 37 16 25 34 7 17 38 15 20 30 15 24 31 18 21 33 3 17 38 13 48 49 19 22 35 21 23 36 20 39 40 23 41 42 12 28 7 48 49 52 53 54 52 53 54 4 20 30 4 20 30 4 20 30 5 24 31 5 24 31 5 24 31 3 25 34 3 25 34 3 25 34 3 7 38 3 7 38 3 7 38 6 21 33 6 21 33 6 21 33 8 22 35 8 22 35 8 22 35 10 39 40 10 39 40 10 39 40 9 23 36 9 23 36 9 23 36 2 26 37 2 26 37 2 26 37 11 41 42 11 41 42 11 41 42 164.0678 -76.1502 44.1361 -77.6699 159.4487 35.2272 -63.3738 53.8436 176.9875 -38.4663 85.9354 -157.5883 64.9779 -175.7623 -57.4686 -166.8125 -55.5471 73.9341 -43.6322 78.3958 -162.8056 -168.6766 70.0996 -50.4493 -78.3413 45.2431 164.1542 -62.874 179.6213 55.125 -81.2287 36.3897 154.97 168.7105 48.4864 -72.4988 -67.3739 57.1841 176.7386 -67.5842 55.8154 174.0455 -25.3282 -146.6996 96.4647 179.9985 0.49 -62.7555 177.0617 52.8117 102.5936 -15.6826 -136.5204 -77.8694 163.8544 43.0166 -73.1411 165.6718 41.8255 170.5295 49.3425 -74.5038 44.615 -76.5721 159.5816 88.4162 -154.7732 -29.2601 -157.2257 -40.415 85.0981 -30.6358 86.1748 -148.312 176.0765 61.8964 -63.1647 -60.1462 -174.3263 60.6127 62.841 -51.3391 -176.4001 156.1322 -93.1254 29.2795 41.7922 152.5345 -85.0606 -83.7649 26.9774 149.3823 -128.1535 108.299 -16.4396 111.5779 -11.9695 -136.7082 -4.7671 -128.3145 106.9469 84.2327 -158.253 -32.5439 -155.3116 -37.7974 87.9117 -30.0761 87.4381 -146.8528 89.7858 -32.9309 -156.4799 -153.5211 83.7622 -39.7868 -27.6437 -150.3604 86.0906 -69.4457 167.5506 41.3076 175.5198 52.516 -73.7269 49.7651 -73.2386 160.5184 -137.6463 100.4185 -24.9997 -15.4476 -137.3828 97.1989 109.357 -12.5782 -137.9964 42.4906 158.8447 -76.057 167.3019 -76.344 48.7543 -67.0196 49.3345 174.4328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19638 LenP2D= 59221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.30D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 70 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00199 0.00260 0.00320 0.00392 0.00433 0.00508 0.00707 0.00746 0.00891 0.00963 0.00979 0.01122 0.01166 0.01254 0.01307 0.01356 0.01490 0.01784 0.02411 0.02743 0.02911 0.03240 0.03551 0.03844 0.04239 0.04336 0.04387 0.04450 0.04550 0.04714 0.04790 0.04900 0.04942 0.05074 0.05119 0.05202 0.05275 0.05572 0.05736 0.05842 0.05980 0.06051 0.06141 0.06371 0.06715 0.06879 0.06919 0.07096 0.07245 0.07375 0.07438 0.07760 0.07858 0.07928 0.08070 0.08442 0.09044 0.09320 0.09417 0.10419 0.11382 0.11521 0.11838 0.11964 0.12335 0.13730 0.13954 0.14078 0.14243 0.14704 0.14926 0.15308 0.15791 0.15928 0.16055 0.16096 0.16169 0.16323 0.16476 0.16882 0.17115 0.17531 0.17794 0.18355 0.18627 0.19256 0.19822 0.20037 0.20516 0.21751 0.22276 0.23096 0.23506 0.24878 0.25216 0.25358 0.25633 0.26194 0.26758 0.27215 0.27434 0.28009 0.28641 0.28706 0.29190 0.29499 0.30635 0.31416 0.31535 0.31672 0.31756 0.31852 0.31893 0.31978 0.32076 0.32160 0.32279 0.32328 0.32338 0.32599 0.32743 0.32837 0.33098 0.33132 0.33206 0.33253 0.33436 0.34749 0.35614 0.36445 0.37417 0.37725 0.38572 0.39097 0.39673 0.40601 0.40710 0.41028 0.41910 0.42022 0.42987 0.44275 0.48192 0.49082 0.49844 0.50667 0.50877 0.50944 0.51742 0.52635 0.53688 0.73488 0.76112 0.86810 2.20962 RFO step: Lambda=-1.42776696D-07. 1 2 0.00104186 0.00000064 0.00000034 0.00000003 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 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 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1.82767 2.01389 2.11144 2.00324 2.16834 1.85739 1.93329 1.91987 1.94596 1.92501 1.88278 1.98398 1.92739 1.85554 1.91789 1.88203 1.89350 1.86481 1.93309 1.94568 1.91969 1.91485 1.88596 1.97822 1.87493 1.95830 1.88512 1.79463 1.97300 1.88915 1.94469 1.85633 1.94876 1.93284 1.89020 1.91166 1.84034 1.90158 1.96621 1.92763 1.91367 1.88531 1.94206 1.92422 1.97231 1.85075 1.88713 1.92781 1.91626 1.81870 1.93618 1.92505 1.93667 1.96109 1.86482 1.85636 1.98892 1.88846 1.89904 1.88667 1.92621 1.91719 1.85880 1.93221 1.94132 1.94316 1.94263 1.85885 1.90497 1.90824 1.90508 1.93198 1.89548 1.87080 1.93179 1.92375 1.90876 1.96020 1.90888 1.81751 1.84669 2.00875 1.92179 1.89742 1.84619 1.92510 1.91724 1.92932 1.94634 2.63540 -1.52977 0.55012 -1.28967 2.91248 0.73368 -1.15852 0.91666 3.00662 0.05665 2.25026 -2.00659 1.09676 -3.06643 -1.01351 -3.13346 -1.10701 1.03971 -0.52882 1.63597 -2.59655 -3.11896 1.07359 -1.02702 -0.62719 1.52201 -2.70481 -1.24181 2.97149 0.85883 -1.29102 0.75372 2.80747 2.92713 0.75267 -1.34108 -0.96510 1.17559 -3.03236 -0.97073 1.15897 -3.04953 0.76641 -1.35772 2.86502 3.12777 -0.03475 -1.32142 2.88026 0.75420 1.73937 -0.31875 -2.42578 -1.38247 2.84260 0.73556 -1.08343 3.02982 0.96901 3.08985 0.91991 -1.14090 0.99849 -1.17144 3.05093 1.19778 -2.98616 -0.91389 -3.02046 -0.92121 1.15106 -0.90433 1.19492 -3.01600 3.09248 1.05017 -1.09630 -0.98834 -3.03065 1.10607 1.06535 -0.97695 -3.12342 3.06575 -1.17364 0.93317 1.00832 3.05210 -1.12427 -1.08161 0.96218 3.06900 -3.04029 1.09616 -1.01172 1.10316 -1.04358 3.13173 -0.87038 -3.01711 1.15819 2.21471 -1.91222 0.15209 -1.95370 0.20256 2.26687 0.17888 2.33514 -1.88374 1.08737 -1.06400 3.13644 -3.11162 1.02020 -1.06255 -0.95738 -3.10874 1.09170 -1.26650 2.88768 0.73463 2.89206 0.76306 -1.38999 0.84908 -1.27992 2.85022 -3.05009 1.10876 -1.00590 -0.91436 -3.03870 1.12983 1.23199 -0.89234 -3.00700 -0.52922 1.57341 -2.59591 1.64751 -2.53305 -0.41918 -2.52691 -0.42428 1.68958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.005480 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186157e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 28 15 18 18 23 20 24 16 43 17 44 19 45 24 27 21 46 22 47 25 50 26 51 14 14 27 28 16 17 29 20 30 24 31 19 32 21 33 25 34 22 35 23 36 26 37 38 39 40 41 42 48 49 52 53 54 1.4731 1.4388 1.5009 1.502 1.4948 1.4646 1.4496 1.0159 1.4667 0.9905 1.4698 0.9941 1.4471 1.4863 1.4608 0.9924 1.4772 0.9944 1.4643 0.9918 1.4728 0.9976 1.2979 1.3249 1.4819 1.5258 1.5489 1.5379 1.1117 1.552 1.1074 1.5415 1.1091 1.5365 1.1021 1.557 1.0998 1.5295 1.1128 1.5429 1.1168 1.5458 1.1005 1.5563 1.1119 1.1139 1.1109 1.0997 1.1058 1.1009 1.1007 1.1047 1.1028 1.097 1.0996 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 18 20 16 17 19 24 21 22 25 26 14 12 12 13 1 1 1 16 16 17 4 4 4 15 15 20 5 5 5 15 15 24 1 1 1 2 2 19 6 6 6 18 18 21 3 3 3 16 16 25 8 8 8 19 19 22 9 9 9 21 21 23 2 2 2 22 22 26 3 3 3 7 7 17 10 10 10 20 20 39 11 11 11 23 23 41 7 7 7 13 13 48 14 14 14 52 52 53 1 2 3 4 5 6 7 8 9 10 11 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 23 24 43 44 45 27 46 47 50 51 27 13 28 28 16 17 29 17 29 29 15 20 30 20 30 30 15 24 31 24 31 31 2 19 32 19 32 32 18 21 33 21 33 33 16 25 34 25 34 34 19 22 35 22 35 35 21 23 36 23 36 36 22 26 37 26 37 37 7 17 38 17 38 38 20 39 40 39 40 40 23 41 42 41 42 42 13 48 49 48 49 49 52 53 54 53 54 54 117.6433 115.6562 110.5663 112.2538 108.1782 108.0359 113.4294 108.2711 109.0635 107.23 104.7109 115.3954 120.9786 114.7758 124.2359 106.417 110.7605 109.9989 111.5025 110.3015 107.8753 113.6759 110.4363 106.3137 109.8848 107.8285 108.4896 106.8402 110.7553 111.4804 109.9997 109.7099 108.0574 113.3421 107.4286 112.2051 108.0102 102.8122 113.0513 108.2371 111.4185 106.3581 111.6563 110.7467 108.3051 109.5247 105.4404 108.9537 112.6609 110.4476 109.6447 108.0265 111.2699 110.2469 113.0034 106.035 108.129 110.4519 109.8015 104.2015 110.9438 110.2872 110.9616 112.3603 106.834 106.3726 113.9719 108.1901 108.8052 108.096 110.3723 109.8459 106.4981 110.7085 111.2271 111.337 111.3053 106.5052 109.1393 109.337 109.1533 110.6882 108.5925 107.1904 110.691 110.228 109.3653 112.3066 109.3713 104.1268 105.8141 115.0983 110.1116 108.7197 105.7773 110.2975 109.8527 110.5427 111.5116 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 18 18 18 15 15 15 23 23 23 18 18 18 24 24 24 20 20 20 43 43 43 44 44 44 45 45 45 27 27 27 24 24 24 46 46 46 47 47 47 50 50 50 51 51 51 27 27 14 14 14 12 12 12 13 13 13 1 1 1 17 17 17 29 29 29 1 1 1 16 16 16 29 29 29 4 4 4 15 15 15 30 30 30 5 5 5 15 15 15 31 31 31 1 1 1 2 2 2 32 32 32 6 6 6 18 18 18 33 33 33 3 3 3 16 16 16 34 34 34 8 8 8 19 19 19 35 35 35 9 9 9 21 21 21 36 36 36 2 2 2 22 22 22 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 15 15 15 18 18 18 18 18 18 23 23 23 20 20 20 24 24 24 16 16 16 17 17 17 19 19 19 24 24 24 27 27 27 21 21 21 22 22 22 25 25 25 26 26 26 14 14 27 27 27 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 16 17 29 2 19 32 1 19 32 22 26 37 16 25 34 7 17 38 15 20 30 15 24 31 18 21 33 3 17 38 13 48 49 19 22 35 21 23 36 20 39 40 23 41 42 12 28 7 48 49 52 53 54 52 53 54 4 20 30 4 20 30 4 20 30 5 24 31 5 24 31 5 24 31 3 25 34 3 25 34 3 25 34 3 7 38 3 7 38 3 7 38 6 21 33 6 21 33 6 21 33 8 22 35 8 22 35 8 22 35 10 39 40 10 39 40 10 39 40 9 23 36 9 23 36 9 23 36 2 26 37 2 26 37 2 26 37 11 41 42 11 41 42 11 41 150.9928 -87.6518 31.5108 -73.8585 166.9045 42.0555 -66.3849 52.5178 172.2653 3.2495 128.9433 -114.9585 62.8463 -175.685 -58.0639 -179.5128 -63.4063 59.5937 -30.3315 93.7047 -148.7992 -178.6637 61.5446 -58.8104 -35.9222 87.2141 -154.9624 -71.1315 170.2652 49.2237 -73.9023 43.258 160.9255 167.6917 43.1029 -76.8628 -55.3357 67.3307 -173.7663 -55.6518 66.3641 -174.7636 43.9313 -77.7714 164.1763 179.206 -1.9887 -75.7436 164.9931 43.1696 99.6884 -18.2391 -138.9546 -79.1835 162.889 42.1735 -62.0797 173.586 55.5143 177.04 52.7057 -65.366 57.2052 -67.1291 174.7992 68.6623 -171.0606 -52.3242 -173.0304 -52.7533 65.9831 -51.7727 68.5044 -172.7592 177.1688 60.1579 -62.8308 -56.6401 -173.6511 63.3602 61.0216 -55.9894 -178.9781 175.6108 -67.2892 53.42 57.7306 174.8306 -64.4602 -62.0156 55.0845 175.7937 -174.2071 62.8007 -57.9812 63.1946 -59.7976 179.4205 -49.8696 -172.8618 66.3563 126.9129 -109.5412 8.736 -111.9256 11.6203 129.8976 10.27 133.8159 -107.9068 62.3302 -60.9315 179.7382 -178.26 58.4783 -60.8521 -54.8239 -178.0856 62.5841 -72.5538 165.4499 42.0921 165.7084 43.7121 -79.6457 48.6587 -73.3375 163.3047 -174.7609 63.5296 -57.6314 -52.3859 -174.0954 64.7436 70.5835 -51.1261 -172.287 -30.3792 90.0809 -148.7931 94.3371 -145.2027 -24.0767 -144.8445 -24.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.15599999999984 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2563086 0.0929182 0.0752263 -18.78579 -18.78203 -18.77359 -18.77027 -18.77009 -18.75629 -18.75453 -14.19186 -14.02993 -10.01899 -10.00610 -9.99642 -9.97927 -9.97875 -9.97719 -9.97665 -9.97597 -9.96688 -9.96489 -9.96085 -9.95349 -9.94411 -9.94064 -1.11901 -1.02107 -1.01700 -0.98273 -0.97418 -0.96322 -0.96281 -0.95611 -0.95017 -0.94490 -0.93559 -0.93399 -0.90448 -0.74539 -0.73766 -0.73140 -0.72387 -0.70789 -0.67848 -0.64574 -0.62877 -0.61633 -0.60457 -0.59232 -0.57464 -0.55153 -0.54564 -0.54039 -0.52248 -0.51521 -0.50448 -0.50297 -0.49397 -0.49272 -0.48390 -0.47267 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.2906 4.6259 1.8770 5.4926 -168.2940 -183.5835 -167.9868 11.5558 -29.4823 1.6443 4.9941 -10.2954 5.3013 11.5558 -29.4823 1.6443 -304.1367 113.2509 -14.9929 42.8494 101.0971 -53.1315 -66.2034 39.4229 60.6267 -36.5776 -13167.2739 -4171.0395 -1493.5817 64.8566 -1040.5867 452.1161 -661.8896 83.4463 -578.1744 -2443.9631 -2340.2393 -884.9590 -159.8681 102.1226 -14.9976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.15599999999984 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540975 0.0922193 0.0781914 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 314 314 315 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19653 LenP2D= 59048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.53D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1558.65545949440 -1558.74140854987 -0.085949055465 -1556.04989766865 2.691510881221 -1558.91182773782 -2.861930069170 -1559.05159511682 -0.139767379002 -1558.75804771474 0.293547402072 -1559.17427156892 -0.416223854179 -1559.20289869673 -0.028627127806 -1559.20476156007 -0.001862863342 -1559.20482494836 -0.000063388286 -1559.20484031118 -0.000015362826 -1559.20479530681 0.000045004373 -1559.20479475226 0.000000554553 -1559.20480015230 -0.000005400043 -1559.20479890631 0.000001245986 -1559.20480140466 -0.000002498347 -1559.20480203294 -0.000000628280 -1559.20480203445 -0.000000001505 -1559.20480203460 -0.000000000149 -1559.20480203460 -0.000000000004 -1559.20480203 20 1.554057820597e+03 -9.809246115588e+03 3.621062787161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.01174436e-01 1.81998640e+00 7.38468684e-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 54 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 -0.000209837 0.001418994 -0.013389686 0.005706652 0.001088495 0.031946907 0.013418227 0.000686664 -0.007036960 -0.019669785 -0.024229469 0.000097833 -0.002407557 0.008572755 0.025790289 0.008800779 0.033165845 0.004521451 -0.008908744 0.016868171 0.004073833 -0.010661160 0.014252156 -0.016077444 -0.033482667 -0.003651489 -0.007221356 0.016606486 -0.023900874 0.001311918 0.017338459 -0.016951307 0.016090418 0.055780402 -0.006060388 0.081624356 0.005379627 -0.047316933 -0.025017566 -0.046288410 0.033296678 -0.052216341 0.007435287 0.002344115 -0.017577926 0.011825218 0.001281333 0.002873304 0.003176052 -0.013017165 0.003159001 0.002332268 0.009583378 -0.003742973 0.004103031 -0.006201989 -0.000065889 -0.009149064 0.004335281 -0.016964373 0.011064418 -0.007102161 -0.012067839 0.012484610 -0.001187733 -0.001545064 -0.009967729 -0.009249688 -0.003109960 -0.004902573 0.006222917 -0.015296292 -0.018470197 -0.006390958 0.002510904 -0.009977036 -0.003098075 -0.013944783 0.007648423 0.005000696 -0.000138132 -0.013159446 0.026528194 -0.004331309 0.009852953 0.000772489 -0.005038490 0.009314333 0.000836306 0.009027892 0.002462629 -0.010436791 -0.003552393 -0.005918225 0.002933084 -0.011796004 -0.006735799 -0.010101719 0.012426739 -0.005264818 -0.003453393 -0.001690840 0.003216413 -0.006459920 0.006482811 0.006542283 0.005250813 0.010328052 -0.002408837 -0.001177767 -0.009143789 -0.004401464 -0.000212170 0.005688958 -0.004594148 0.007085021 0.000548164 0.002877030 0.008402837 0.002027842 -0.003618572 0.005267832 -0.001990187 -0.009738195 0.002205139 0.004274420 -0.003316884 0.004385800 -0.001475446 0.004434289 0.004742832 0.001904325 -0.003009850 -0.000250841 0.006289820 -0.003213727 -0.001005986 0.001083500 -0.000166131 0.001126920 0.007932528 0.001163102 0.009542989 0.003036651 0.005659681 -0.002735207 0.000900223 0.005893440 0.002474066 0.001297237 -0.004675218 0.001051180 0.000174278 0.002679688 -0.003461981 -0.002059140 0.003791306 -0.008101218 0.000363295 0.003328990 -0.004967756 -0.001296767 0.081624356 0.014280833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1559.26228986156 -1559.26230690778 -0.000017046221 -1559.26230170930 0.000005198475 -1559.26230715958 -0.000005450275 -1559.26230749458 -0.000000335004 -1559.26230750699 -0.000000012413 -1559.26230751234 -0.000000005350 -1559.26230751252 -0.000000000177 -1559.26230751246 0.000000000063 -1559.26230751 9 1.552531970193e+03 -9.774291137619e+03 3.604501301312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 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 V V V V V V V V V V V V V -18.812921 -18.808925 -18.797419 -18.796129 -18.793509 -18.791188 -18.791060 -18.790499 -18.773804 -18.767819 -18.754320 -18.745740 -14.189014 -14.050962 -10.023436 -10.019060 -10.002913 -9.986557 -9.983245 -9.980491 -9.970215 -9.969974 -9.969958 -9.969316 -9.966812 -9.966125 -9.964596 -9.941573 -1.072356 -1.005931 -1.000592 -0.967778 -0.961698 -0.957357 -0.952639 -0.946761 -0.937784 -0.931380 -0.920208 -0.916066 -0.891913 -0.750480 -0.740518 -0.734156 -0.720610 -0.709709 -0.680468 -0.653005 -0.631287 -0.609534 -0.597204 -0.582848 -0.566351 -0.552411 -0.546579 -0.537096 -0.516405 -0.508457 -0.499717 -0.496790 -0.488052 -0.480132 -0.475965 -0.475770 -0.466444 -0.465622 -0.457162 -0.449937 -0.446138 -0.438923 -0.430919 -0.423101 -0.412120 -0.406575 -0.404102 -0.397119 -0.395245 -0.391008 -0.388333 -0.383417 -0.379633 -0.375654 -0.365845 -0.359700 -0.356686 -0.346233 -0.334444 -0.327136 -0.324257 -0.307840 -0.306435 -0.304868 -0.293545 -0.286149 -0.284154 -0.281829 -0.274394 -0.266869 -0.260230 -0.259619 -0.251394 -0.249046 -0.245626 -0.243267 -0.237429 -0.234304 -0.233700 -0.224307 -0.218261 -0.212049 -0.121112 -0.019972 -0.005038 0.014470 0.019851 0.024589 0.032773 0.042137 0.049138 0.053728 0.056348 0.061731 0.064488 0.067888 0.080253 0.080626 0.084672 0.088846 0.095656 0.098710 0.105148 0.108366 0.117988 0.118900 0.123316 0.126472 0.127366 0.128965 0.134144 0.135302 0.137764 0.146160 0.148038 0.152865 0.157949 0.161724 0.164995 0.168688 0.173252 0.175467 0.181045 0.186025 0.188938 0.197876 0.202420 0.205000 0.206317 0.211765 0.216958 0.221558 0.230484 0.235934 0.238874 0.247091 0.253461 0.259552 0.269127 0.272830 0.276815 0.287449 0.293044 0.302809 0.308280 0.313272 0.315895 0.320860 0.329397 0.334279 0.343560 0.352916 0.361330 0.369579 0.372181 0.375651 0.380060 0.382771 0.385120 0.393398 0.398514 0.404393 0.407055 0.419960 0.425801 0.431364 0.437242 0.452990 0.455757 0.466876 0.470386 0.473705 0.481397 0.485268 0.500008 0.507674 0.517076 0.528196 0.548348 0.549011 0.556327 0.564388 0.574291 0.585660 0.623660 0.628174 0.633052 0.635949 0.654276 0.658645 0.672335 0.677538 0.680371 0.689901 0.696961 0.710198 0.748433 0.760810 0.774872 0.780989 0.789588 0.793241 0.798363 0.815114 0.818528 0.821357 0.833680 0.837448 0.841600 0.849902 0.861201 0.864406 0.870062 0.876683 0.881526 0.889916 0.900457 0.910289 0.919380 0.930062 0.941439 0.943008 0.955023 0.961939 0.973983 0.986381 0.987345 0.998265 1.000378 1.012241 1.022841 1.029274 1.034368 1.043428 1.056522 1.070532 1.077563 1.080394 1.092880 1.095763 1.110787 1.117969 1.121132 1.133684 1.140518 1.157550 1.161623 1.168631 1.173634 1.196580 1.210078 1.237383 1.265961 1.269832 1.289410 1.304191 1.307924 1.334575 1.345963 1.367876 1.411794 1.471511 1.488225 1.527756 1.618555 1.633268 1.661897 1.683422 1.697418 1.721016 1.726516 1.760882 1.791675 1.817034 1.832540 1.899125 22.385071 22.412682 22.471167 22.496699 22.518213 22.534449 22.545719 22.553546 22.582873 22.597500 22.610907 22.633494 22.658904 22.665591 31.221876 31.466322 41.462911 41.467677 41.483408 41.487584 41.495633 41.503525 41.515621 41.525925 41.540159 41.556745 41.578780 41.593580 29.116922 29.117503 29.116060 29.118244 29.116934 29.118046 29.117901 29.117993 29.118181 29.117970 29.118837 29.117383 22.048612 22.047279 15.959121 15.959301 15.957978 15.958522 15.957274 15.957070 15.957721 15.957140 15.958929 15.958134 15.955498 15.958352 15.957540 15.958135 2.393261 2.316182 2.313766 2.476178 2.467184 2.554199 2.473990 2.563934 2.617313 2.658994 2.581144 2.605413 2.430659 1.780616 1.774711 1.785361 1.761160 1.837524 1.807342 1.750369 1.807581 1.725968 1.851276 1.726674 1.737121 1.343663 1.789417 1.564449 1.572646 1.533676 1.451304 1.617772 1.420503 1.378918 1.576090 1.456640 1.635640 1.523866 1.551339 1.567867 1.743287 1.777611 1.531380 1.748783 1.630051 1.607701 1.549435 1.667359 1.515481 1.564026 1.485283 1.462194 1.516007 1.622784 1.556780 1.737672 1.604969 1.952194 2.073364 2.019501 2.049626 2.146172 2.018420 2.232376 2.246796 2.200151 2.283232 2.235533 2.178539 2.209500 2.276117 2.320833 2.103731 2.258590 2.318413 2.242806 2.243951 2.433252 2.359512 2.277732 2.250230 2.314321 2.457151 2.060359 2.076408 1.949022 1.588906 2.030444 2.103317 1.708678 1.880355 2.014156 1.770577 1.988973 1.632196 1.933497 1.609244 1.884387 2.067827 2.112636 1.637483 1.683689 1.940590 1.718991 1.588758 1.866830 1.841750 1.800328 1.840579 1.629610 1.788815 1.597385 1.855640 1.607054 1.680811 1.614205 1.741747 1.814266 1.828324 1.895390 1.930579 1.974271 2.218087 2.037560 2.003373 2.060387 1.813209 2.172023 1.782878 1.878509 1.995176 2.057823 2.253670 1.805792 1.989455 2.042444 2.186880 2.217328 2.144881 2.240373 2.096010 2.114399 1.930020 1.684240 1.744817 1.520333 1.921727 2.072433 1.718744 2.087688 1.819156 2.106380 2.079501 2.140912 2.049498 1.797596 2.098839 2.092599 1.887099 2.155693 1.898700 2.080458 2.248766 2.056004 2.041174 1.896336 1.964886 1.950827 1.908212 2.149809 2.226236 2.495189 2.031707 2.095080 2.031268 1.909845 2.083580 2.145285 2.032673 2.153243 2.065656 1.995910 2.135482 2.170793 2.335666 2.475782 2.427672 2.496322 2.430605 2.415272 2.445755 2.498572 2.580135 2.394868 2.494878 2.583295 2.671846 2.556511 2.760343 2.569380 2.613244 2.745913 2.793583 2.847021 2.556727 2.774597 2.724836 2.829200 2.916987 2.792419 2.857954 2.805451 2.918583 2.876042 2.862897 2.919695 2.890621 2.914193 2.784528 2.695173 3.058958 2.848435 2.928098 2.870758 2.770238 2.760043 2.806865 2.837133 2.756713 2.907897 2.900615 2.927255 2.858345 2.862422 2.697473 2.900636 2.686936 2.927608 2.966227 2.905273 3.014283 2.914495 2.846829 2.771850 2.849886 2.852273 3.045236 2.884461 2.790282 3.108368 3.133187 3.251665 3.048474 3.153917 3.093808 3.117889 3.397809 3.081887 3.234803 3.228263 3.637944 3.343569 3.530143 3.454606 5.089926 4.826590 4.899056 4.622891 4.822618 4.781114 4.812703 5.165800 5.119462 5.286317 5.291618 5.413269 57.410385 57.413230 57.397880 57.407246 57.404181 57.408389 57.401535 57.397393 57.401348 57.383051 57.386851 57.377101 57.384624 57.389498 80.097104 80.051231 105.850115 105.850338 105.849151 105.846700 105.850820 105.847497 105.844929 105.842329 105.845383 105.840848 105.842284 105.842019 1.552531970193D+03 PT64262.200S Sun Nov 5 04:35:43 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85934 0.93935 0.91986 1.12365 1.18375 1.13580 0.30761 0.33840 0.32467 1.13227 0.85944 0.93400 0.89952 1.08658 1.17982 1.19444 0.23660 0.36480 0.36847 1.13233 0.85936 0.94020 0.90787 1.20087 1.11030 1.13235 0.39475 0.26874 0.33068 1.13224 0.85956 0.93663 0.90981 1.18753 1.13759 1.15073 0.40840 0.34937 0.35577 1.13230 0.85950 0.94095 0.91672 1.23455 1.18602 1.04145 0.43734 0.38788 0.30929 1.13228 0.85952 0.94333 0.89787 1.27096 1.13195 1.06494 0.48337 0.37231 0.25709 1.13233 0.85937 0.94192 0.89845 1.01367 1.13709 1.29041 0.19789 0.35342 0.46186 1.13231 0.85948 0.94387 0.91333 1.05411 1.25047 1.15286 0.26203 0.46343 0.38807 1.13228 0.85951 0.94292 0.89929 1.04344 1.33496 1.08721 0.30686 0.52403 0.27962 1.13229 0.85953 0.94434 0.89177 1.00134 1.12578 1.33469 0.21065 0.39511 0.52344 1.13227 0.85958 0.93740 0.90653 1.14050 1.16138 1.16077 0.38092 0.42581 0.37879 1.13260 0.85898 0.97984 0.91693 1.02096 1.36023 0.96728 0.30249 0.43012 0.23650 1.15980 0.83030 0.88612 0.79313 0.97425 1.02453 0.89630 0.22237 0.18178 0.03150 1.15949 0.83078 0.89450 0.56182 0.99688 1.01063 0.98803 0.22918 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0.43724 0.45299 0.45576 0.46688 0.47039 0.47370 0.48140 0.48527 0.50001 0.50767 0.51708 0.52820 0.54835 0.54901 0.55633 0.56439 0.57429 0.58566 0.62366 0.62817 0.63305 0.63595 0.65428 0.65864 0.67234 0.67754 0.68037 0.68990 0.69696 0.71020 0.74843 0.76081 0.77487 0.78099 0.78959 0.79324 0.79836 0.81511 0.81853 0.82136 0.83368 0.83745 0.84160 0.84990 0.86120 0.86441 0.87006 0.87668 0.88153 0.88992 0.90046 0.91029 0.91938 0.93006 0.94144 0.94301 0.95502 0.96194 0.97398 0.98638 0.98735 0.99827 1.00038 1.01224 1.02284 1.02927 1.03437 1.04343 1.05652 1.07053 1.07756 1.08039 1.09288 1.09576 1.11079 1.11797 1.12113 1.13368 1.14052 1.15755 1.16162 1.16863 1.17363 1.19658 1.21008 1.23738 1.26596 1.26983 1.28941 1.30419 1.30792 1.33457 1.34596 1.36788 1.41179 1.47151 1.48823 1.52776 1.61855 1.63327 1.66190 1.68342 1.69742 1.72102 1.72652 1.76088 1.79167 1.81703 1.83254 1.89912 22.38507 22.41268 22.47117 22.49670 22.51821 22.53445 22.54572 22.55355 22.58287 22.59750 22.61091 22.63349 22.65890 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13236 0.85934 0.94057 0.92437 1.09549 1.22130 1.10858 0.28942 0.38052 0.30137 1.13243 0.85930 0.94183 0.92689 1.07286 1.14690 1.17426 0.28572 0.37618 0.40452 1.13241 0.85931 0.94421 0.92261 1.16630 1.11278 1.12700 0.38383 0.29544 0.33408 1.13228 0.85951 0.93657 0.92378 1.12764 1.18375 1.14384 0.39532 0.41735 0.34168 1.13233 0.85947 0.94180 0.92790 1.17981 1.15106 1.11182 0.39688 0.36678 0.38935 1.13237 0.85943 0.94649 0.91948 1.32302 1.14281 0.96768 0.52943 0.40426 0.22323 1.13240 0.85932 0.94471 0.91644 0.94733 1.13501 1.32778 0.15785 0.37133 0.49461 1.13235 0.85944 0.94670 0.91752 1.24258 1.21801 0.97750 0.43990 0.45537 0.25358 1.13239 0.85939 0.94739 0.92748 0.96006 1.25139 1.21481 0.21833 0.48005 0.43818 1.13236 0.85947 0.94836 0.90567 0.95453 1.12626 1.35337 0.21018 0.39742 0.54391 1.13230 0.85955 0.93876 0.91483 0.98136 1.22826 1.24095 0.25903 0.45656 0.46204 1.13277 0.85886 0.98920 0.94004 1.04293 1.37099 0.86963 0.36513 0.45693 0.20434 1.16006 0.83004 0.90685 0.83439 0.90699 1.00878 0.90006 0.23847 0.19238 0.01474 1.15965 0.83071 0.89418 0.61011 0.97835 0.98923 0.95989 0.29564 0.15281 0.06315 1.17442 0.81388 0.73963 0.57012 0.75659 0.85257 0.94635 0.05382 0.09094 0.07343 1.17441 0.81397 0.73574 0.57720 0.79909 0.83189 0.92618 0.03898 0.10077 0.14603 1.17442 0.81393 0.74178 0.57194 0.89442 0.85329 0.81268 0.09234 0.13152 0.05547 1.17461 0.81383 0.76463 0.58963 0.91603 0.78414 0.77232 0.09841 0.08818 0.15872 1.17443 0.81396 0.74500 0.57910 0.86516 0.89540 0.79526 0.05540 0.16830 0.05031 1.17449 0.81390 0.74853 0.54597 0.77347 0.82313 0.94150 0.06908 0.01480 0.14497 1.17444 0.81400 0.74156 0.54715 0.91816 0.87840 0.75206 0.18909 0.04917 -0.02304 1.17442 0.81393 0.73827 0.59105 0.76555 0.88010 0.91351 0.08797 0.08627 0.21603 1.17449 0.81394 0.74530 0.54524 0.76962 0.86341 0.90034 0.09684 0.03650 0.10472 1.17453 0.81389 0.75643 0.55109 0.82745 0.81567 0.84261 0.00335 0.05002 0.15940 1.17438 0.81415 0.74255 0.62393 0.78652 0.90385 0.90745 0.08530 0.19033 0.14160 1.17441 0.81418 0.74435 0.64168 0.71440 0.88700 0.98456 0.06008 0.10496 0.21838 1.17445 0.81404 0.75798 0.63740 0.74934 0.97083 0.84715 0.10141 0.25640 0.08641 1.17427 0.81431 0.74399 0.70896 0.97064 0.74710 0.96904 0.19406 0.09967 0.20314 0.51385 0.28329 0.51219 0.25613 0.50848 0.23796 0.50950 0.16924 0.51016 0.20541 0.51183 0.26089 0.50993 0.29976 0.50618 0.14877 0.51545 0.28140 0.51001 0.25968 0.51202 0.29405 0.51124 0.23320 0.51602 0.26627 0.51014 0.22545 0.45213 0.16319 0.48210 0.15885 0.48301 0.16061 0.48308 0.16028 0.48770 0.18444 0.51178 0.22470 0.51517 0.24997 0.48611 0.17004 0.47096 0.14866 0.50518 0.23141 0.50551 0.21740 0.50638 0.22379 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 54 O O O O O O O O O O O O N N 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 -0.253318 -0.320898 -0.277960 -0.461730 -0.457210 -0.448193 -0.286779 -0.442939 -0.429456 -0.431550 -0.473664 -0.230824 0.007234 0.066275 -0.071747 -0.144274 -0.141779 -0.160480 -0.142310 -0.049851 -0.040981 -0.267097 -0.050400 0.005555 -0.370049 -0.344008 -0.395417 -0.625190 0.202859 0.231680 0.253563 0.321265 0.284427 0.227279 0.190305 0.345046 0.203154 0.230313 0.193933 0.255564 0.217710 0.264402 0.384681 0.359042 0.356381 0.356649 0.327858 0.263520 0.234858 0.343846 0.380381 0.263415 0.277086 0.269823 0.00000 -3.19941969e-01 1.53592341e+00 4.65243453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8132 3.9039 1.1825 4.1594 -141.7049 -187.5342 -177.5299 30.4813 -27.2708 -10.0617 27.2181 -18.6112 -8.6069 30.4813 -27.2708 -10.0617 -139.5273 86.5591 -18.6114 56.3927 104.0582 -62.7636 -87.6891 18.1698 40.8182 14.2068 -10823.9880 -3406.6307 -2132.9307 596.3833 -861.4576 426.0738 -750.7843 -16.8281 -625.3619 -2552.6029 -2625.1901 -992.9626 -265.2817 205.1481 42.2419 0 -1559.2623075 5.297E-9 2.51E-5 20.2360004,-13.8370011,-6.3989993,22.6620698,-20.2751475,-7.4806019 C01 [X(C14H26N2O12)] -0.319942 1.5359234 0.4652435 @ -0.000014335 -0.000016730 -0.000078362 0.000040522 0.000108647 -0.000084086 0.000003184 0.000008620 -0.000004051 -0.000000734 -0.000012577 0.000009002 -0.000016354 0.000027162 0.000027898 0.000008810 -0.000001040 0.000045259 -0.000025651 -0.000001190 -0.000011391 0.000005468 -0.000001541 -0.000024414 0.000007949 -0.000015122 0.000019142 -0.000026783 -0.000000298 -0.000008766 -0.000035454 -0.000011088 0.000036940 -0.000008791 -0.000004939 -0.000037447 0.000035864 -0.000017629 0.000025585 0.000011411 0.000006731 -0.000000906 0.000002635 0.000004311 0.000016012 0.000006355 0.000023057 0.000012154 -0.000001177 -0.000028836 -0.000036387 -0.000007072 -0.000079304 0.000156161 -0.000001963 0.000004450 -0.000024162 0.000013061 -0.000002790 0.000007513 -0.000011827 -0.000067569 0.000022025 0.000007460 0.000054634 -0.000051688 -0.000027004 0.000027254 0.000043109 -0.000003655 -0.000007338 -0.000005273 0.000015698 0.000009176 -0.000005310 0.000030386 -0.000044506 -0.000034388 -0.000027376 0.000018241 -0.000000678 -0.000013809 -0.000012933 -0.000008397 0.000007170 -0.000001777 -0.000004244 -0.000006283 -0.000007392 0.000000963 -0.000002718 0.000000090 -0.000000777 0.000005042 0.000005795 -0.000007501 -0.000002442 -0.000001587 -0.000004329 -0.000007417 0.000006433 -0.000000686 -0.000000255 -0.000003034 0.000008902 -0.000002843 -0.000005887 0.000005226 0.000013504 0.000013134 0.000019140 0.000001920 -0.000008603 0.000000284 -0.000003285 -0.000007503 -0.000007051 0.000000121 -0.000009058 0.000004240 -0.000011070 0.000005785 0.000012023 0.000003221 0.000008036 0.000004878 0.000013898 0.000026117 -0.000021861 0.000016446 0.000001462 -0.000004727 0.000001983 0.000014964 -0.000012054 0.000006474 0.000012918 0.000019865 -0.000006919 0.000014218 0.000006777 -0.000003043 -0.000008104 0.000002704 0.000010668 -0.000000543 -0.000007004 -0.000019968 0.000002896 0.000005435 0.000002663 -0.000009686 -0.000009328 0.000005069 -0.000009811 -0.000002727 0.000007966 0.000001139 -0.000003012 0.000003276 -0.000006855 -0.000010228 388.15599999999984 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200596 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C14H26N2O12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.15599999999984 0 1 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17020.inp" -scrdir="/scratch/" chk=000200596-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 000200596 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 16 16 16 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000106 0.097489 0.023454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3057.9954899133 332 776 332 110 110 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 54 54 54 1.00e+00 60 F C14H26N2O12 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 0 388.15599999999984 AuxInfo=1/0/N:28,26,25,27,23,20,22,16,21,19,17,15,24,18,13,14,11,10,9,4,8,6,5,12,7,3,2,1/CRV:15.2,24.1/rA:54OOOOOOOOOOOO1N2NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s5s15;s1s2;s6s18;s3s16;s8s19;s9s21;s2s22;s3s7s17;s10s20;s11s23;s7s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s8;s9;s27;s27;s10;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540974 0.0922193 0.0781914 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= 24310 NPrTT= 123922 LenC2= 19653 LenP2D= 59048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.53D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1558.72418453824 -1558.80301707326 -0.078832535017 -1556.21005006971 2.592967003542 -1558.93256987323 -2.722519803512 -1559.12041002258 -0.187840149358 -1558.77998590460 0.340424117980 -1559.22365308630 -0.443667181698 -1559.25997388448 -0.036320798174 -1559.26134457739 -0.001370692915 -1559.26241505303 -0.001070475637 -1559.26244982718 -0.000034774152 -1559.26218370939 0.000266117785 -1559.26218206169 0.000001647710 -1559.26218386879 -0.000001807102 -1559.26217879745 0.000005071332 -1559.26218797935 -0.000009181891 -1559.26218831163 -0.000000332281 -1559.26218831270 -0.000000001073 -1559.26218831277 -0.000000000067 -1559.26218831279 -0.000000000025 -1559.26218831 20 1.552532560180e+03 -9.774291583313e+03 3.604501344907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 670000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 3.01D+02 8.54D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.32D+02 2.08D+00. 162 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 2.81D-01 4.37D-02. 162 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 1.91D-04 1.12D-03. 112 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 1.92D-08 1.93D-05. 4 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 1.28D-12 7.87D-08. 2 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 7.32D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 766 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.180 16.236 217.019 1.925 -7.030 177.773 344.289 46.926 394.970 -11.164 -50.157 339.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10842.100S Sun Nov 5 05:21:14 2017 -18.81291 -18.80891 -18.79740 -18.79612 -18.79352 -18.79120 -18.79105 -18.79051 -18.77380 -18.76782 -18.75433 -18.74572 -14.18899 -14.05094 -10.02343 -10.01906 -10.00291 -9.98654 -9.98324 -9.98048 -9.97022 -9.96998 -9.96996 -9.96933 -9.96681 -9.96613 -9.96460 -9.94158 -1.07235 -1.00593 -1.00059 -0.96778 -0.96171 -0.95736 -0.95264 -0.94676 -0.93779 -0.93138 -0.92021 -0.91606 -0.89190 -0.75048 -0.74051 -0.73417 -0.72061 -0.70971 -0.68046 -0.65301 -0.63129 -0.60954 -0.59720 -0.58285 -0.56635 -0.55241 -0.54657 -0.53710 -0.51640 -0.50846 -0.49972 -0.49679 -0.48805 -0.48013 -0.47597 -0.47577 -0.46644 -0.46562 -0.45716 -0.44993 -0.44614 -0.43892 -0.43092 -0.42310 -0.41212 -0.40657 -0.40410 -0.39712 -0.39524 -0.39101 -0.38834 -0.38341 -0.37963 -0.37566 -0.36585 -0.35970 -0.35669 -0.34623 -0.33444 -0.32713 -0.32426 -0.30784 -0.30644 -0.30487 -0.29355 -0.28615 -0.28415 -0.28183 -0.27439 -0.26687 -0.26024 -0.25962 -0.25139 -0.24904 -0.24562 -0.24326 -0.23743 -0.23430 -0.23370 -0.22431 -0.21826 -0.21205 -0.12110 -0.01997 -0.00503 0.01446 0.01984 0.02459 0.03278 0.04214 0.04913 0.05373 0.05635 0.06173 0.06449 0.06789 0.08027 0.08064 0.08469 0.08885 0.09566 0.09870 0.10514 0.10837 0.11799 0.11890 0.12332 0.12647 0.12737 0.12896 0.13415 0.13531 0.13777 0.14616 0.14804 0.15287 0.15794 0.16172 0.16500 0.16869 0.17325 0.17546 0.18105 0.18603 0.18894 0.19788 0.20243 0.20500 0.20632 0.21177 0.21696 0.22156 0.23049 0.23595 0.23889 0.24709 0.25345 0.25956 0.26913 0.27286 0.27682 0.28744 0.29304 0.30282 0.30830 0.31327 0.31590 0.32083 0.32943 0.33432 0.34357 0.35291 0.36136 0.36957 0.37217 0.37570 0.38007 0.38280 0.38514 0.39340 0.39851 0.40441 0.40706 0.41998 0.42581 0.43139 0.43725 0.45298 0.45577 0.46688 0.47039 0.47370 0.48140 0.48531 0.50002 0.50770 0.51704 0.52822 0.54837 0.54902 0.55632 0.56441 0.57432 0.58565 0.62365 0.62818 0.63305 0.63595 0.65428 0.65865 0.67235 0.67755 0.68039 0.68992 0.69698 0.71021 0.74843 0.76082 0.77487 0.78099 0.78962 0.79325 0.79837 0.81512 0.81855 0.82136 0.83368 0.83748 0.84161 0.84990 0.86122 0.86442 0.87007 0.87668 0.88152 0.88992 0.90045 0.91029 0.91939 0.93006 0.94143 0.94301 0.95503 0.96193 0.97399 0.98637 0.98736 0.99826 1.00037 1.01225 1.02284 1.02927 1.03436 1.04342 1.05652 1.07054 1.07756 1.08040 1.09288 1.09577 1.11080 1.11797 1.12113 1.13369 1.14053 1.15754 1.16163 1.16862 1.17363 1.19656 1.21008 1.23741 1.26597 1.26982 1.28943 1.30420 1.30791 1.33459 1.34595 1.36788 1.41181 1.47151 1.48822 1.52775 1.61856 1.63327 1.66190 1.68341 1.69742 1.72102 1.72652 1.76089 1.79167 1.81702 1.83253 1.89917 22.38507 22.41268 22.47117 22.49671 22.51821 22.53445 22.54571 22.55355 22.58287 22.59750 22.61090 22.63350 22.65890 22.66559 31.22190 31.46634 41.46292 41.46768 41.48340 41.48759 41.49563 41.50353 41.51563 41.52592 41.54015 41.55675 41.57879 41.59360 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 54 O O O O O O O O O O O O N N 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 -0.253408 -0.321117 -0.277939 -0.461716 -0.457119 -0.448214 -0.286802 -0.442954 -0.429481 -0.431537 -0.473718 -0.230840 0.007169 0.066325 -0.071459 -0.144478 -0.142028 -0.160468 -0.142127 -0.050019 -0.041069 -0.267505 -0.049483 0.005799 -0.370034 -0.344204 -0.395465 -0.625114 0.202875 0.231800 0.253522 0.321247 0.284401 0.227359 0.190345 0.345162 0.203008 0.230230 0.193925 0.255550 0.217740 0.264409 0.384654 0.359021 0.356361 0.356647 0.327865 0.263536 0.234863 0.343846 0.380365 0.263385 0.277068 0.269822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O O O O O N N C C C C C C C C C C C C C C -0.253408 -0.321117 -0.277939 -0.077062 -0.098098 -0.091853 -0.286802 -0.086307 -0.101616 -0.087692 -0.093353 -0.230840 0.007169 0.066325 0.131416 0.087322 0.111495 0.160779 0.142274 0.177340 0.149276 0.077658 0.153525 0.236029 0.079441 0.137945 0.102935 0.185161 0.00000 3.20664871e-01 -1.52698284e+00 -4.93582391e-01 2.47180003e+02 1.62361729e+01 2.17019481e+02 1.92451063e+00 -7.02978301e+00 1.77772596e+02 -5.0789 -2.0594 -0.0009 -0.0008 -0.0005 5.4131 12.4144 21.4849 26.5218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8823 21.4335 26.3094 37.4020 41.8095 55.5259 66.3317 70.8718 81.7120 102.3072 112.4461 114.6873 121.1258 125.9905 149.3534 156.3249 172.2388 191.3993 200.9560 224.6116 233.5401 238.3634 242.0428 247.1808 274.2332 287.2754 303.4059 325.3126 337.1228 346.9434 353.1994 367.1571 373.3404 377.3448 392.9782 400.3968 407.6094 418.0508 426.8037 436.1499 440.8992 464.5289 480.8542 501.4520 507.4392 509.9297 522.4863 540.1810 553.6478 576.4163 581.6463 590.2903 627.3636 631.2812 643.4537 748.3785 753.9951 767.2164 814.7274 839.9530 857.0183 865.1648 889.0749 921.1739 934.6407 951.8989 955.8904 967.6123 969.2163 978.2843 992.3115 997.4490 1000.2255 1009.0060 1011.1469 1027.1115 1043.2783 1050.2344 1052.8932 1064.1481 1072.4319 1074.3410 1079.7317 1088.4783 1090.3594 1105.3072 1109.6544 1111.9179 1125.1208 1154.9596 1178.2188 1186.8126 1190.3414 1202.5651 1217.9326 1232.2072 1246.5194 1256.4306 1263.5974 1264.0379 1270.6039 1276.5736 1280.3760 1289.7856 1297.6216 1313.5952 1317.3763 1324.7108 1331.5235 1333.2979 1335.8147 1347.2166 1348.5129 1353.4898 1358.0051 1362.1408 1372.5468 1375.6081 1376.9258 1378.5197 1383.0473 1384.3984 1387.9575 1403.6925 1455.3276 1462.3529 1464.5589 1471.8057 1483.1610 1488.1029 2905.9471 2945.3570 2953.8846 2954.0371 2970.3666 2972.0515 3006.7650 3010.5058 3017.9729 3021.3129 3022.2583 3083.7791 3093.5709 3100.8089 3102.7332 3107.0957 3109.1863 3117.0211 3131.5566 3169.9433 3454.8692 3507.3842 3513.1418 3543.7641 3549.0586 3568.7656 6.7400 7.8112 5.6015 7.1760 5.5455 4.5971 5.3683 5.2520 4.7721 5.0250 5.1188 6.0515 5.6745 4.0149 3.9396 1.2954 3.8761 5.8758 5.6536 4.2695 4.3984 4.3879 4.5295 5.0266 4.8900 4.5037 3.8264 4.3120 1.3113 3.0875 2.9432 1.7451 2.7763 1.8924 2.6417 2.1456 1.5458 3.6465 2.1084 1.7780 4.1627 3.0696 3.2303 3.3473 4.2371 3.5432 4.4787 3.9529 3.1113 4.0601 3.5983 3.5018 3.3325 4.3511 3.5484 6.4304 5.3515 1.1584 4.2598 2.8670 4.7887 5.4328 2.7122 3.9585 6.5430 3.5381 6.2709 3.1671 4.9169 6.8898 3.5765 6.1122 4.9910 3.9044 3.0744 3.9075 4.0004 3.0373 3.1392 2.4466 1.8993 2.5849 2.9534 3.2532 1.4901 1.8831 2.6725 2.9322 2.2083 1.1023 1.2553 1.2512 1.3216 1.4827 1.3799 1.2595 1.3174 1.3670 1.4757 1.7637 1.2583 1.2384 1.2222 1.4221 1.1934 1.2109 1.2542 1.2539 1.1991 1.2670 1.2258 1.2341 1.2375 1.3026 1.3787 1.3812 1.5029 1.3341 1.3042 1.3199 1.4121 1.2806 1.2493 2.8034 1.1300 1.0857 1.1436 1.0698 1.0708 1.1632 1.0829 1.0838 1.0806 1.0832 1.0782 1.0760 1.0837 1.0679 1.0435 1.0849 1.0493 1.0880 1.0767 1.0845 1.0872 1.1008 1.1047 1.0938 1.1022 1.1047 1.0636 1.0657 1.0656 1.0657 1.0655 1.0658 0.0006 0.0021 0.0023 0.0059 0.0057 0.0084 0.0139 0.0155 0.0188 0.0310 0.0381 0.0469 0.0491 0.0375 0.0518 0.0187 0.0678 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