Gaussian 09 GINC-KIMIK2030 CBGUSER 000214077 EM64L-G09RevD.01 25-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 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,24,18,20,19,21,9,10,14,16,15,17,7,8,5,11,12,13,4,6,3,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s7;s8s9;s2s4;s6;s6;s12;s13;s12;s13;s14;s15;s16;s17;s2;s18s20;s19s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22075.inp" -scrdir="/scratch/" chk=000214077.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 000214077 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 6 38 11 22 5 7 8 5 6 11 25 26 27 12 13 9 28 29 10 30 31 10 32 33 34 35 36 37 14 16 15 17 18 39 19 40 20 41 21 42 23 43 24 44 23 45 24 46 47 48 49 50 51 1.452 0.978 1.4559 1.4374 1.4988 1.5035 1.5013 1.547 1.5584 1.5353 1.1262 1.1148 1.1126 1.525 1.5257 1.5455 1.104 1.1108 1.5449 1.106 1.1106 1.5399 1.1022 1.1013 1.1011 1.1024 1.106 1.1016 1.3991 1.4052 1.4028 1.4011 1.3992 1.0951 1.3971 1.0894 1.3955 1.0923 1.3977 1.093 1.3971 1.0884 1.399 1.0884 1.3996 1.0882 1.3981 1.0884 1.0944 1.0938 1.0964 1.0881 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 7 5 5 5 6 6 11 3 3 3 4 4 26 1 1 1 4 4 12 3 3 3 9 9 28 3 3 3 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 2 2 2 4 4 36 6 6 14 6 6 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 23 15 15 24 16 16 23 17 17 24 2 2 2 47 47 48 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 38 22 7 8 8 6 11 25 11 25 25 4 26 27 26 27 27 4 12 13 12 13 13 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 23 43 43 24 44 44 23 45 45 24 46 46 47 48 49 48 49 49 20 50 50 21 51 51 110.1849 113.5836 110.9863 112.9452 104.7666 108.7268 111.939 108.2989 112.9817 108.0772 106.6332 111.805 107.5933 112.7386 108.8695 109.0472 106.5807 107.8022 107.9202 104.9815 115.7142 110.7461 109.0866 108.242 112.2895 106.3695 112.1964 110.6771 106.92 108.2409 112.033 106.4856 112.4893 110.8489 106.5908 105.7881 111.074 111.0979 110.9654 111.5198 106.4805 105.7623 111.1468 111.0218 111.5728 110.9462 106.4759 102.8002 108.9471 108.4282 112.6133 113.7254 109.9395 122.749 117.7683 119.4436 119.6236 120.5726 119.8037 120.0914 120.6046 119.2851 119.9587 120.1929 119.8442 120.368 119.2683 120.3625 120.0215 119.5344 120.4435 120.3089 119.6252 120.0659 120.1963 119.8217 119.9815 120.0021 119.9559 120.041 120.1634 119.796 120.0405 110.5254 110.5705 102.861 111.231 110.6381 110.7284 119.7844 120.1692 120.0463 119.8548 120.0429 120.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 22 22 22 11 11 11 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 6 6 6 25 25 25 1 1 4 4 13 13 1 1 4 4 12 12 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 6 6 16 16 6 6 14 14 6 6 17 17 6 6 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 11 11 11 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 12 13 4 36 37 47 48 49 4 26 27 4 26 27 9 28 29 9 28 29 10 30 31 10 30 31 3 26 27 3 26 27 3 26 27 1 12 13 1 12 13 1 12 13 2 36 37 2 36 37 2 36 37 14 16 14 16 14 16 15 17 15 17 15 17 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 51 -66.6717 58.9744 175.2251 172.6289 52.9662 -66.6666 -61.1089 62.4995 -179.2419 -178.6431 -59.1521 58.0731 64.0448 -176.4642 -59.239 -96.1297 28.2727 144.9031 26.0731 150.4755 -92.894 94.4548 -30.1462 -146.314 -26.4617 -151.0627 92.7694 173.1968 54.4606 -61.4545 47.6763 -71.0599 173.025 -69.5965 171.6673 55.7522 -53.7856 -174.6711 60.5426 71.1241 -49.7614 -174.5476 -171.1336 67.9809 -56.8053 -125.7868 -8.7003 117.2157 111.0666 -131.847 -5.9309 -7.5186 109.5678 -124.5161 -146.4832 35.8066 -25.6614 156.6284 99.9769 -77.7333 -174.7645 5.1537 69.1445 -110.9373 -59.3196 120.5987 -15.7993 104.694 -136.9764 -140.2573 -19.7639 98.5657 100.4046 -139.102 -20.7724 16.8051 138.0579 -103.6204 141.1339 -97.6133 20.7085 -99.6335 21.6192 139.941 -0.5816 -121.5583 119.8933 -121.1457 117.8776 -0.6708 120.322 -0.6547 -119.2032 -178.0038 3.5885 -0.3305 -178.7381 178.2714 -1.3273 0.4828 -179.1159 -179.6627 1.0817 0.4184 -178.8371 179.7503 -0.5177 -0.3316 179.4003 0.0828 -179.8666 178.5114 -1.438 -0.1801 -179.9232 179.0781 -0.665 -0.3853 179.9723 179.209 -0.4335 0.0059 179.8897 -179.7236 0.1602 0.0177 179.9175 179.9669 -0.1334 -0.146 -179.9241 179.5967 -0.1813 0.1333 -179.7666 179.7755 -0.1244 0.2334 -179.9888 -179.6502 0.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17565 LenP2D= 54663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00256 0.00379 0.00408 0.00430 0.00535 0.00581 0.00689 0.00921 0.01104 0.01186 0.01418 0.01515 0.02050 0.02072 0.02089 0.02089 0.02098 0.02104 0.02108 0.02109 0.02110 0.02114 0.02114 0.02116 0.02117 0.02120 0.02127 0.02151 0.02185 0.02234 0.03460 0.03956 0.04193 0.04302 0.04744 0.04919 0.04990 0.05172 0.05234 0.05463 0.05571 0.05657 0.05746 0.05787 0.06063 0.06360 0.06877 0.06921 0.08332 0.08435 0.08518 0.08947 0.09135 0.09469 0.09696 0.10009 0.10501 0.11197 0.11471 0.12796 0.13496 0.13760 0.15887 0.15952 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16019 0.16039 0.16450 0.17380 0.17648 0.18188 0.19267 0.20670 0.21216 0.21982 0.22000 0.22012 0.22057 0.23053 0.23492 0.23612 0.23966 0.24809 0.25945 0.26508 0.26878 0.27477 0.28082 0.28490 0.29726 0.30176 0.30442 0.30887 0.31141 0.32023 0.32181 0.32377 0.32524 0.32664 0.32857 0.33018 0.33231 0.33312 0.33410 0.33478 0.33547 0.33623 0.33694 0.33976 0.34063 0.34227 0.34344 0.34537 0.34627 0.34901 0.34954 0.34997 0.34999 0.35015 0.35031 0.35048 0.37003 0.38474 0.38969 0.41339 0.41571 0.41663 0.42181 0.42384 0.44899 0.45467 0.45486 0.45801 0.45912 0.45997 0.46132 0.46416 0.51668 RFO step: Lambda=-6.76141607D-08. 1 2 3 0.00162494 0.00000247 0.00000000 0.00000182 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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2.09334 2.96748 2.08214 2.09144 2.95838 2.08698 2.08715 2.08700 2.08715 2.09378 2.10648 2.67809 2.68668 2.67984 2.67388 2.67415 2.06864 2.66707 2.07231 2.66427 2.07005 2.67222 2.06554 2.66839 2.07144 2.67419 2.07121 2.67515 2.07127 2.67079 2.07162 2.09785 2.10047 2.08200 2.07109 2.07102 1.87527 1.95700 1.98049 1.98644 1.79579 1.92378 1.93285 1.89012 1.98267 1.87824 1.85184 1.95456 1.88161 1.96867 1.88581 1.90175 1.86756 1.89351 1.89089 1.84829 1.99671 1.92570 1.90260 1.86198 1.93322 1.89244 1.97972 1.91049 1.88445 1.85879 1.93626 1.89159 1.98169 1.91926 1.87493 1.81440 1.93341 1.94688 1.93352 1.95948 1.87703 1.82142 1.94167 1.93539 1.95741 1.93416 1.87489 1.86926 1.89813 1.89850 1.91406 1.96557 1.91665 2.15879 2.05115 2.07254 2.08470 2.12032 2.07816 2.09983 2.10325 2.07949 2.10474 2.09173 2.08647 2.10958 2.07413 2.09941 2.10023 2.07286 2.11009 2.10487 2.08409 2.09422 2.09755 2.09010 2.09548 2.09601 2.09179 2.09536 2.10189 2.08781 2.09349 1.93925 1.94769 1.85927 1.89956 1.90985 1.90757 2.08354 2.10013 2.09952 2.08373 2.09884 2.10059 -1.33934 0.83771 2.87667 3.00280 0.93551 -1.15147 -1.05584 1.06772 -3.13468 -2.88635 -0.81415 1.24387 1.35082 -2.86016 -0.80215 -1.47930 0.68296 2.74775 0.67504 2.83729 -1.38110 1.48417 -0.68029 -2.73474 -0.66620 -2.83066 1.39808 3.05037 0.98066 -1.04259 0.84138 -1.22833 3.03160 -1.18235 3.03113 1.00788 -1.05916 3.11102 0.95833 1.12163 -0.99138 3.13911 -3.11696 1.05321 -1.09948 -1.99371 0.06320 2.20314 2.11356 -2.11272 0.02722 0.05365 2.11056 -2.03268 -2.38703 0.79575 -0.27257 2.91021 1.89251 -1.20789 -3.05500 0.08810 1.18251 -1.95757 -1.02395 2.11915 -0.42041 1.65714 -2.53570 -2.55365 -0.47610 1.61424 1.62381 -2.58183 -0.49149 0.40146 2.51579 -1.68189 2.53752 -1.63134 0.45417 -1.64453 0.46980 2.55531 0.01031 -2.09352 2.09450 -2.06716 2.11219 0.01702 2.11716 0.01332 -2.08184 -3.09957 0.08039 0.00036 -3.10287 3.10456 -0.02444 0.00205 -3.12695 -3.12808 0.03740 0.01205 -3.10567 3.13332 -0.01051 -0.00677 3.13258 -0.00034 -3.13709 3.10341 -0.03334 -0.00758 -3.13820 3.11021 -0.02041 -0.00449 -3.13833 3.12433 -0.00952 -0.00298 3.13984 3.14090 0.00054 -0.00207 3.13966 3.13466 -0.00681 -0.00227 -3.13668 3.12832 -0.00609 0.00446 -3.13727 3.13828 -0.00344 0.00753 -3.14126 -3.13530 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.009126 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.641332e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 6 38 11 22 5 7 8 5 6 11 25 26 27 12 13 9 28 29 10 30 31 10 32 33 34 35 36 37 14 16 15 17 18 39 19 40 20 41 21 42 23 43 24 44 23 45 24 46 47 48 49 50 51 1.4914 0.9907 1.4754 1.4606 1.488 1.4907 1.4935 1.555 1.5703 1.5442 1.1075 1.1057 1.1131 1.5472 1.543 1.5699 1.1034 1.1078 1.5702 1.1018 1.1068 1.5655 1.1044 1.1045 1.1044 1.1045 1.108 1.1147 1.4172 1.4217 1.4181 1.4149 1.4151 1.0947 1.4113 1.0966 1.4099 1.0954 1.4141 1.093 1.4121 1.0962 1.4151 1.096 1.4156 1.0961 1.4133 1.0963 1.1101 1.1115 1.1018 1.096 1.0959 -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 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 6 11 5 5 7 5 5 5 6 6 11 3 3 3 4 4 26 1 1 1 4 4 12 3 3 3 9 9 28 3 3 3 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 2 2 2 4 4 36 6 6 14 6 6 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 23 15 15 24 16 16 23 17 17 24 2 2 2 47 47 48 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 38 22 7 8 8 6 11 25 11 25 25 4 26 27 26 27 27 4 12 13 12 13 13 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 23 43 43 24 44 44 23 45 45 24 46 46 47 48 49 48 49 49 20 50 50 21 51 51 107.4403 112.1285 113.4833 113.8073 102.8892 110.2263 110.743 108.2918 113.5966 107.6181 106.1051 111.9815 107.8066 112.8041 108.0541 108.9655 106.9956 108.4989 108.3441 105.8867 114.4025 110.3303 109.0135 106.6998 110.7598 108.4263 113.4218 109.4585 107.975 106.4828 110.9415 108.376 113.548 109.9697 107.4354 103.9633 110.7928 111.5273 110.7788 112.272 107.5469 104.357 111.259 110.8698 112.1744 110.8039 107.4278 107.0986 108.7597 108.7729 109.675 112.6176 109.8104 123.6886 117.5194 118.7509 119.4431 121.4858 119.0711 120.3088 120.5051 119.1502 120.593 119.8446 119.5484 120.869 118.837 120.2902 120.3333 118.7686 120.898 120.5997 119.4111 119.9886 120.1797 119.7536 120.0637 120.0918 119.8509 120.0558 120.43 119.6223 119.9477 111.1079 111.5962 106.524 108.8411 109.4268 109.2966 119.3792 120.3273 120.2934 119.3892 120.2558 120.3538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 22 22 22 11 11 11 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 6 6 6 25 25 25 1 1 4 4 13 13 1 1 4 4 12 12 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 6 6 16 16 6 6 14 14 6 6 17 17 6 6 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 11 11 11 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 12 13 4 36 37 47 48 49 4 26 27 4 26 27 9 28 29 9 28 29 10 30 31 10 30 31 3 26 27 3 26 27 3 26 27 1 12 13 1 12 13 1 12 13 2 36 37 2 36 37 2 36 37 14 16 14 16 14 16 15 17 15 17 15 17 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 -76.5786 48.1656 164.9883 171.9869 53.5301 -66.0394 -60.5372 61.1388 -179.6418 -165.2795 -46.5499 71.3598 77.4933 -163.7771 -45.8674 -84.8085 39.0772 157.3815 38.6211 162.5068 -79.1889 84.9817 -39.0285 -156.7509 -38.2321 -162.2422 80.0354 174.783 56.2 -59.719 48.2196 -70.3634 173.7176 -67.7316 173.6854 57.7664 -60.6948 178.2265 54.8864 64.2535 -56.8252 179.8347 -178.5962 60.3252 -63.015 -114.2226 3.6382 126.2453 121.1068 -121.0325 1.5747 3.0788 120.9395 -116.4533 -136.762 45.6008 -15.598 166.7649 108.4482 -69.1889 -175.0431 5.0616 67.747 -112.1483 -58.6723 121.4323 -23.9402 95.1016 -145.1325 -146.1655 -27.1237 92.6422 93.1884 -147.7698 -28.0039 23.1542 144.3271 -96.183 145.5348 -93.2923 26.1976 -94.0596 27.1134 146.6032 0.4124 -120.1506 119.7941 -118.6389 120.7981 0.7428 121.1054 0.5424 -119.5129 -177.5895 4.6064 0.0203 -177.7838 177.874 -1.4137 0.1164 -179.1713 -179.2119 2.1597 0.686 -177.9424 179.5143 -0.6205 -0.3814 179.4838 -0.0175 -179.7436 177.8161 -1.91 -0.4333 -179.8043 178.1991 -1.1719 -0.256 -179.8148 179.0214 -0.5374 -0.1761 179.8969 179.9616 0.0346 -0.12 179.8875 179.6045 -0.388 -0.1296 -179.7195 179.2394 -0.3505 0.2553 -179.7523 179.8132 -0.1943 0.433 -179.9776 -179.6402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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0.26314 -0.05272 2.14794 -0.34434 -0.11568 0.50210 -1.06733 0.57577 -0.06755 2.16760 -0.62617 -0.17821 0.08334 0.04038 -1.74414 -0.66891 0.08427 -0.20687 0.00882 -0.05556 -0.07963 0.07307 0.02273 0.03142 -0.06263 -0.00028 0.01540 -0.03206 -0.05443 -0.07725 -0.02973 -0.01239 0.00189 0.01743 0.02195 -0.00642 -0.02762 0.09002 -0.01512 0.03967 0.00329 0.00891 -0.00091 0.00445 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1.1455 1.2967 0.0179 1.7303 -140.0046 -132.2018 -137.7516 -2.5586 1.1942 0.0460 -3.3519 4.4509 -1.0989 -2.5586 1.1942 0.0460 -42.4812 -13.6052 -1.5974 -16.9002 11.0097 -6.1183 -22.3445 -5.9794 7.9738 -0.2017 -5760.2772 -3610.6515 -1021.3745 134.5611 142.2629 377.1883 1.9389 77.5857 -57.1434 -1671.3392 -1191.2192 -771.8585 35.4077 -8.8763 88.6191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:22,23,24,18,20,19,21,9,10,14,16,15,17,7,8,5,11,12,13,4,6,3,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s7;s8s9;s2s4;s6;s6;s12;s13;s12;s13;s14;s15;s16;s17;s2;s18s20;s19s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2883878 0.1957354 0.1370866 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 282 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17526 LenP2D= 54363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.98D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 280 280 282 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.80649173855 -1019.93711203441 -0.130620295865 -1020.18540767982 -0.248295645411 -1020.19330759791 -0.007899918087 -1020.20092936045 -0.007621762539 -1020.20163136152 -0.000702001073 -1020.20169408337 -0.000062721851 -1020.20170195010 -0.000007866726 -1020.20202062740 -0.000318677302 -1020.20202916475 -0.000008537343 -1020.20202822609 0.000000938652 -1020.20202938809 -0.000001161998 -1020.20202939628 -0.000000008187 -1020.20202939688 -0.000000000600 -1020.20202939693 -0.000000000048 -1020.20202939697 -0.000000000039 -1020.20202940 16 1.015860271409e+03 -6.666001541832e+03 2.484860856206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 4.50680499e-01 5.10172857e-01 7.02320518e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000822337 -0.010937348 -0.019211829 0.003239162 -0.002793290 0.007239393 -0.011110427 -0.013415370 0.000974586 0.001418777 -0.007795340 0.004093555 0.004051639 0.001470548 -0.004415408 0.001647078 -0.000661602 0.001957656 0.005021466 0.015051237 -0.006203496 0.002417246 0.013669246 -0.001551340 0.005009545 -0.009483672 -0.002738706 0.000284742 -0.003404715 0.010159356 0.003392221 -0.002893053 0.007922575 0.006887295 -0.001725423 -0.000838778 0.001413352 0.005952368 -0.001899243 0.008127680 0.001698948 0.010942252 0.000982898 0.004314676 0.003588649 -0.001947346 -0.005600457 -0.007864302 0.000341077 -0.000268070 -0.011203421 0.000320175 0.004826048 0.006716358 -0.000201467 -0.000490083 0.009694867 -0.007195596 -0.001429587 -0.004507235 -0.000528273 -0.006618895 -0.004817190 -0.001838888 -0.002396856 0.011324409 -0.009141319 0.005929647 0.003003849 -0.001044224 -0.010515692 0.003614131 -0.001955441 0.002539763 -0.012822778 0.001574306 0.000834292 0.006266075 0.000053222 -0.000791323 0.001178966 -0.003507863 0.002333089 0.000444375 0.001643660 -0.003423756 0.000426597 0.002084855 0.000838977 -0.003946262 0.000673122 -0.002380921 0.002571219 -0.001300014 -0.001313312 -0.000076568 0.002179171 -0.000037982 -0.000927953 0.001604259 0.000944029 0.001596379 -0.001343550 -0.001208785 0.000255895 0.001401578 -0.003961191 -0.001862376 -0.006235760 0.000925680 -0.006254055 -0.000662997 0.010471983 -0.002597390 -0.001605004 -0.000099825 -0.001664771 -0.000599731 0.003422008 0.002858380 0.000442609 -0.000998328 -0.000948590 0.000185143 0.001116515 0.000921790 0.000024266 0.003325473 0.004135936 -0.000523154 -0.000880000 0.005147833 -0.004614851 -0.000739753 -0.002652713 -0.000083257 -0.004157468 -0.003232935 0.008025191 0.005079112 -0.004399856 -0.004673648 0.008915923 -0.005462084 0.001756985 0.009068341 0.001469480 -0.004592523 0.002903265 0.001505000 -0.000675053 -0.005209071 0.002089716 0.019211829 0.005163276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.21688482648 -1020.21690176658 -0.000016940100 -1020.21690164452 0.000000122058 -1020.21690188569 -0.000000241174 -1020.21690190361 -0.000000017916 -1020.21690190866 -0.000000005045 -1020.21690190895 -0.000000000291 -1020.21690190886 0.000000000083 -1020.21690191 8 1.014908135234e+03 -6.618600430191e+03 2.461688473774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760832 -18.757465 -13.977042 -9.968520 -9.930938 -9.930584 -9.911493 -9.909354 -9.906980 -9.904916 -9.903486 -9.903190 -9.902516 -9.901978 -9.900939 -9.900687 -9.899928 -9.899542 -9.899044 -9.898401 -9.896600 -9.893402 -9.884260 -9.883739 -0.931348 -0.923150 -0.835150 -0.777849 -0.767521 -0.728315 -0.694171 -0.673190 -0.668479 -0.666928 -0.666104 -0.639578 -0.627477 -0.600699 -0.577045 -0.547541 -0.542358 -0.534691 -0.528114 -0.509815 -0.505273 -0.489875 -0.466242 -0.456754 -0.441752 -0.430783 -0.428551 -0.419954 -0.406780 -0.402346 -0.399370 -0.394928 -0.388799 -0.381951 -0.379885 -0.374784 -0.368647 -0.365818 -0.364431 -0.359472 -0.350786 -0.336299 -0.326853 -0.322265 -0.316811 -0.310124 -0.308920 -0.303209 -0.298422 -0.295054 -0.290955 -0.288463 -0.285075 -0.284464 -0.269798 -0.265703 -0.259589 -0.237569 -0.222383 -0.219103 -0.215355 -0.207813 -0.197716 -0.155133 -0.042633 -0.037025 -0.031316 -0.025059 0.040190 0.055527 0.074511 0.082184 0.093454 0.096938 0.099537 0.101612 0.104180 0.104442 0.113762 0.116029 0.122392 0.124589 0.132749 0.133636 0.137584 0.141847 0.142719 0.148814 0.153202 0.156677 0.160659 0.162632 0.165047 0.170148 0.176374 0.179446 0.182859 0.184666 0.188830 0.196145 0.205535 0.208925 0.210956 0.215854 0.220962 0.224897 0.234175 0.236218 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1.125171 1.134215 1.149097 1.162155 1.168792 1.177058 1.194055 1.214725 1.226848 1.245093 1.256343 1.283939 1.291355 1.304829 1.313888 1.343508 1.353427 1.391886 1.406309 1.463681 1.521785 1.528616 1.532892 1.555945 1.598749 1.757639 1.831108 22.318357 22.395641 22.506830 22.512184 22.551867 22.563227 22.568245 22.577920 22.593032 22.608027 22.620389 22.648927 22.669521 22.686876 22.689926 22.697238 22.701516 22.707056 22.760272 22.785938 22.800608 31.566869 41.533137 41.580478 29.117201 29.118415 22.049236 15.958965 15.958411 15.958703 15.953932 15.953796 15.958072 15.957040 15.957827 15.955786 15.955746 15.955610 15.955632 15.955837 15.955879 15.956110 15.954244 15.954217 15.953713 15.954325 15.958624 15.958303 2.458309 2.501033 1.659500 1.528695 1.491154 1.517720 1.528370 1.557698 1.616557 1.611223 1.621835 1.433468 1.585254 1.595126 1.582082 1.424741 1.459238 1.483236 1.514024 1.373534 1.481555 1.405762 1.108881 1.095403 1.307624 1.165127 1.276364 1.222519 1.188089 1.321060 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57.406004 57.406369 57.407432 57.403292 57.411581 57.388932 57.397540 57.398344 57.391763 57.379444 57.398314 57.398296 57.399984 57.388881 57.381255 57.387602 80.071269 105.846237 105.843693 1.014908135234D+03 PT9171.700S 2017-11-25T18:23:50.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13227 0.85946 0.93589 0.93158 1.35611 1.11202 0.99821 0.53760 0.33472 0.27678 1.13236 0.85940 0.94313 0.90410 1.34413 1.00768 1.07540 0.47710 0.20996 0.33687 1.15955 0.83069 0.84126 0.77537 0.88870 1.14746 0.93246 0.05558 0.38447 0.09934 1.17431 0.81389 0.71955 0.63342 0.85396 0.86061 0.91358 0.01601 -0.00711 0.17161 1.17434 0.81405 0.72546 0.67817 0.79130 0.89613 0.93638 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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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474632 -0.290117 -0.114874 -0.149816 -0.432619 0.021521 -0.399709 -0.381490 -0.464656 -0.465890 -0.357973 0.360818 0.379209 -0.420723 -0.393360 -0.403966 -0.399935 -0.278250 -0.254046 -0.236168 -0.233882 -0.501010 -0.250333 -0.247310 0.240290 0.234583 0.223738 0.215250 0.215072 0.223903 0.213030 0.230705 0.225829 0.222076 0.229950 0.252882 0.190179 0.341702 0.304335 0.245637 0.277523 0.288987 0.229531 0.226918 0.227203 0.226874 0.211755 0.207587 0.225915 0.229373 0.228388 0.00000 -9.93058 -9.91149 -9.90935 -9.90698 -9.90492 -9.90349 -9.90319 -9.90252 -9.90198 -9.90094 -9.90069 -9.89993 -9.89954 -9.89904 -9.89840 -9.89660 -9.89340 -9.88426 -9.88374 -0.93135 -0.92315 -0.83515 -0.77785 -0.76752 -0.72831 -0.69417 -0.67319 -0.66848 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22.55187 22.56323 22.56824 22.57792 22.59303 22.60803 22.62039 22.64893 22.66952 22.68688 22.68993 22.69724 22.70152 22.70706 22.76027 22.78594 22.80061 31.56687 41.53314 41.58048 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 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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 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 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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 1.13235 0.85940 0.94178 0.93545 1.34541 1.09821 0.99197 0.53646 0.32552 0.30211 1.13241 0.85938 0.94536 0.91463 1.32966 0.98849 1.08670 0.46471 0.20911 0.36226 1.15947 0.83078 0.83674 0.76052 0.89243 1.18850 0.90819 0.04076 0.41928 0.04728 1.17431 0.81390 0.72120 0.61633 0.84942 0.85742 0.91802 0.01172 -0.00124 0.15185 1.17432 0.81404 0.72593 0.68332 0.79610 0.89492 0.93982 0.01431 0.18203 0.21492 1.17449 0.81359 0.72904 0.67218 0.89687 0.90465 0.69827 0.01688 0.10520 0.00196 1.17438 0.81415 0.73508 0.62852 0.85081 0.86927 0.89680 0.16564 0.13603 0.16344 1.17437 0.81414 0.73434 0.63614 0.92507 0.88915 0.80674 0.19510 0.12695 0.10113 1.17434 0.81426 0.72695 0.60895 0.91423 0.89089 0.83990 0.21770 0.16942 0.09260 1.17433 0.81425 0.72595 0.61348 0.90155 0.87363 0.87080 0.20753 0.13453 0.13486 1.17442 0.81409 0.74118 0.66673 0.96340 0.83918 0.77656 0.18189 0.07467 0.10056 1.17440 0.81381 0.74764 0.45594 0.89355 0.83858 0.84972 -0.14571 -0.01271 0.04446 1.17440 0.81381 0.75136 0.44932 0.77018 0.89057 0.92173 0.22706 -0.16846 -0.20955 1.17436 0.81396 0.75056 0.58032 0.95106 0.83185 0.83796 0.13962 0.14954 0.19482 1.17436 0.81399 0.75027 0.54724 0.76611 0.93288 0.92059 0.23550 0.10560 0.12991 1.17438 0.81399 0.75126 0.55471 0.90825 0.85007 0.85463 0.01025 0.21155 0.25135 1.17437 0.81402 0.75040 0.56691 0.75245 0.90898 0.95531 0.23407 0.00835 0.24631 1.17441 0.81410 0.75317 0.53890 0.91108 0.84531 0.84889 -0.03510 0.21736 0.19406 1.17441 0.81412 0.75397 0.53422 0.75516 0.91379 0.93598 0.24959 -0.02508 0.13900 1.17441 0.81412 0.75388 0.53260 0.93057 0.83458 0.84055 0.12284 0.10758 0.12068 1.17442 0.81413 0.75382 0.53000 0.75314 0.92829 0.92188 0.25251 0.09157 0.00661 1.17437 0.81433 0.74835 0.66051 0.93664 0.73808 0.95575 0.18565 0.07618 0.21213 1.17442 0.81415 0.75507 0.54081 0.92705 0.83690 0.83746 0.10284 0.14090 0.11507 1.17442 0.81416 0.75430 0.53948 0.75761 0.93241 0.91302 0.25002 0.11972 -0.00894 0.51292 0.24461 0.51366 0.24996 0.51539 0.25782 0.51694 0.26032 0.51721 0.27240 0.51756 0.26183 0.51726 0.26837 0.51623 0.25238 0.51497 0.27132 0.51486 0.27130 0.51585 0.25521 0.50999 0.24715 0.51684 0.30290 0.48671 0.16913 0.51166 0.18909 0.51636 0.24386 0.51378 0.21697 0.51191 0.20195 0.51645 0.25769 0.51640 0.26018 0.51624 0.25966 0.51644 0.26095 0.51207 0.27593 0.51261 0.28671 0.51436 0.25782 0.51611 0.25696 0.51616 0.25875 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468660 -0.292679 -0.083971 -0.112952 -0.439710 -0.013136 -0.434128 -0.403131 -0.449235 -0.450908 -0.332690 0.340311 0.379592 -0.424064 -0.376464 -0.380438 -0.411168 -0.262171 -0.245173 -0.231816 -0.226363 -0.501984 -0.244677 -0.246203 0.242470 0.236380 0.226791 0.222741 0.210386 0.220607 0.214372 0.231386 0.213718 0.213841 0.228941 0.242851 0.180261 0.344159 0.299255 0.239772 0.269248 0.286137 0.225860 0.223411 0.224093 0.222610 0.211994 0.200689 0.227824 0.226935 0.225087 0.00000 2.58616592e-01 4.39191325e-01 -6.96287687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6573 1.1163 -0.1770 1.3075 -137.8982 -131.9691 -139.0845 -1.9116 -0.0423 -1.3083 -1.5810 4.3481 -2.7672 -1.9116 -0.0423 -1.3083 -49.9593 -9.2477 -4.1801 -16.4395 15.1611 -7.0236 -18.5596 -7.0887 2.8540 -5.4876 -5797.1748 -3701.3453 -994.8136 126.7436 112.0343 366.7954 18.5294 67.0949 -37.3025 -1728.8986 -1201.7082 -790.0119 48.7345 -19.9923 80.9786 0 -1020.2169019 9.548E-9 1.855E-5 -1.1754066,3.2327412,-2.0573346,-1.4211954,-0.0314286,-0.972711 C01 [X(C21H27N1O2)] 0.2586166 0.4391913 -0.0696288 @ 0.000002264 -0.000002229 0.000051314 0.000011435 -0.000016193 0.000017057 -0.000019799 0.000023905 0.000079110 0.000046102 0.000015594 0.000010711 -0.000024435 -0.000010003 -0.000017829 -0.000017170 -0.000004019 -0.000045898 0.000016727 -0.000072617 -0.000036210 -0.000029578 0.000041201 -0.000073015 0.000048179 0.000035358 -0.000024447 -0.000031980 -0.000045863 0.000036772 -0.000018996 0.000013015 0.000001790 0.000010302 -0.000017792 -0.000044637 0.000010816 0.000012268 0.000018702 0.000000958 -0.000014324 0.000031369 -0.000007819 0.000016625 -0.000009654 0.000003144 0.000015962 -0.000004575 -0.000013640 -0.000000294 -0.000017768 0.000015657 0.000002512 0.000017604 -0.000001446 -0.000006426 0.000000357 -0.000002029 0.000007059 0.000006143 0.000001020 -0.000003208 -0.000010232 -0.000007344 -0.000010052 0.000010137 -0.000012569 0.000000846 0.000000232 0.000001370 -0.000007282 0.000002264 0.000010395 -0.000005985 0.000004437 -0.000005221 -0.000001514 -0.000000821 0.000002961 0.000016581 -0.000001581 0.000014719 0.000015998 0.000000996 0.000004982 0.000007477 0.000010978 -0.000004643 -0.000001933 0.000002190 0.000004530 -0.000000877 0.000011787 -0.000022898 0.000009064 -0.000014125 -0.000004647 -0.000025903 -0.000003369 0.000009228 0.000011578 -0.000012217 0.000020801 -0.000009003 0.000011601 0.000008499 -0.000000819 0.000005832 0.000001883 0.000000814 -0.000010063 -0.000005962 0.000004712 0.000005747 -0.000016524 0.000015283 -0.000005027 -0.000001451 -0.000011991 0.000004734 -0.000002309 -0.000002473 -0.000003213 0.000000801 0.000004415 -0.000003367 0.000005899 0.000000212 0.000005333 0.000000289 -0.000003366 0.000000661 -0.000003456 0.000000290 -0.000001893 -0.000001435 0.000000196 -0.000008404 0.000008016 0.000007415 -0.000002430 -0.000007384 0.000005092 -0.000001122 0.000008229 -0.000007485 0.000003837 -0.000001637 0.000001207 0.000003170 -0.000004832 -0.000003029 -0.000002966 298.2301999999998 AuxInfo=1/0/N:22,23,24,18,20,19,21,9,10,14,16,15,17,7,8,5,11,12,13,4,6,3,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s7;s8s9;s2s4;s6;s6;s12;s13;s12;s13;s14;s15;s16;s17;s2;s18s20;s19s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000214077 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,24,18,20,19,21,9,10,14,16,15,17,7,8,5,11,12,13,4,6,3,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s7;s8s9;s2s4;s6;s6;s12;s13;s12;s13;s14;s15;s16;s17;s2;s18s20;s19s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7336.inp" -scrdir="/scratch/" chk=000214077-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 000214077 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000707 0.000102 0.093847 0.024215 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.008175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.7869263318 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:22,23,24,18,20,19,21,9,10,14,16,15,17,7,8,5,11,12,13,4,6,3,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s7;s8s9;s2s4;s6;s6;s12;s13;s12;s13;s14;s15;s16;s17;s2;s18s20;s19s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2883878 0.1957354 0.1370866 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= 19701 NPrTT= 99375 LenC2= 17526 LenP2D= 54363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.98D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.84178073157 -1019.97951547274 -0.137734741167 -1020.19440599826 -0.214890525519 -1020.20499727216 -0.010591273902 -1020.21517941907 -0.010182146913 -1020.21651263029 -0.001333211219 -1020.21659015052 -0.000077520225 -1020.21659781987 -0.000007669359 -1020.21675477950 -0.000156959621 -1020.21676461190 -0.000009832400 -1020.21676292212 0.000001689776 -1020.21676492993 -0.000002007807 -1020.21676497178 -0.000000041849 -1020.21676497225 -0.000000000471 -1020.21676497229 -0.000000000045 -1020.21676497235 -0.000000000062 -1020.21676497 16 1.014908725963e+03 -6.618601239483e+03 2.461688822216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.50D+02 6.93D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 6.66D+01 1.33D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.20D-01 5.17D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.76D-05 6.22D-04. 86 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.78D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.53D-12 6.57D-08. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.59D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 705 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.036 15.471 249.411 4.593 13.663 197.095 374.021 23.957 423.789 11.916 53.165 411.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10016.200S 2017-11-25T19:05:45.000+01:00 -18.76082 -18.75747 -13.97702 -9.96850 -9.93094 -9.93058 -9.91150 -9.90933 -9.90696 -9.90492 -9.90349 -9.90319 -9.90252 -9.90201 -9.90092 -9.90068 -9.89991 -9.89952 -9.89905 -9.89839 -9.89663 -9.89339 -9.88425 -9.88374 -0.93135 -0.92315 -0.83515 -0.77785 -0.76752 -0.72831 -0.69417 -0.67319 -0.66848 -0.66693 -0.66610 -0.63957 -0.62748 -0.60070 -0.57704 -0.54754 -0.54236 -0.53469 -0.52811 -0.50981 -0.50527 -0.48987 -0.46625 -0.45674 -0.44175 -0.43078 -0.42855 -0.41995 -0.40678 -0.40234 -0.39937 -0.39492 -0.38880 -0.38195 -0.37989 -0.37478 -0.36865 -0.36581 -0.36443 -0.35947 -0.35079 -0.33630 -0.32685 -0.32227 -0.31681 -0.31012 -0.30891 -0.30321 -0.29842 -0.29505 -0.29095 -0.28846 -0.28507 -0.28446 -0.26979 -0.26570 -0.25959 -0.23756 -0.22240 -0.21909 -0.21535 -0.20782 -0.19771 -0.15512 -0.04264 -0.03702 -0.03131 -0.02506 0.04019 0.05555 0.07451 0.08218 0.09346 0.09695 0.09954 0.10162 0.10419 0.10445 0.11376 0.11604 0.12240 0.12459 0.13277 0.13364 0.13759 0.14185 0.14272 0.14882 0.15323 0.15668 0.16066 0.16263 0.16505 0.17015 0.17637 0.17946 0.18286 0.18467 0.18884 0.19614 0.20553 0.20893 0.21097 0.21587 0.22095 0.22489 0.23420 0.23626 0.24343 0.24584 0.24742 0.25338 0.26017 0.26490 0.26776 0.27384 0.27648 0.27974 0.28414 0.28720 0.28908 0.29422 0.29948 0.30087 0.31238 0.31881 0.32346 0.32844 0.33348 0.33966 0.34517 0.35056 0.35214 0.35706 0.36457 0.36635 0.37002 0.37351 0.37628 0.37735 0.38263 0.38818 0.39500 0.39795 0.40824 0.41171 0.41729 0.41996 0.42267 0.42986 0.43243 0.43284 0.43891 0.44605 0.45703 0.46380 0.46429 0.47507 0.47854 0.48387 0.49518 0.50135 0.51167 0.52093 0.52700 0.53458 0.55903 0.57691 0.57759 0.58988 0.59790 0.60409 0.61448 0.62018 0.62974 0.63202 0.64484 0.65137 0.65425 0.66440 0.68020 0.69956 0.71642 0.72231 0.73348 0.74127 0.74692 0.78097 0.80006 0.84228 0.85285 0.85721 0.87402 0.88812 0.90316 0.91295 0.92046 0.92313 0.93511 0.94182 0.94771 0.96418 0.97947 0.98546 0.98635 0.99066 1.00850 1.01306 1.02331 1.03431 1.04522 1.05394 1.06108 1.06941 1.07690 1.08564 1.10621 1.10958 1.12063 1.12517 1.13423 1.14906 1.16216 1.16879 1.17708 1.19406 1.21472 1.22686 1.24510 1.25635 1.28394 1.29136 1.30483 1.31388 1.34352 1.35339 1.39188 1.40630 1.46363 1.52179 1.52863 1.53287 1.55595 1.59874 1.75764 1.83112 22.31836 22.39564 22.50683 22.51219 22.55187 22.56321 22.56825 22.57791 22.59304 22.60803 22.62039 22.64893 22.66952 22.68688 22.68993 22.69724 22.70151 22.70706 22.76028 22.78594 22.80061 31.56689 41.53313 41.58050 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468813 -0.292849 -0.084319 -0.113273 -0.439901 -0.012492 -0.433756 -0.402539 -0.449197 -0.451242 -0.332165 0.340577 0.379295 -0.424490 -0.376509 -0.380568 -0.410756 -0.262126 -0.245172 -0.231690 -0.226433 -0.501915 -0.244707 -0.246186 0.242479 0.236403 0.226819 0.222704 0.210257 0.220513 0.214257 0.231380 0.213714 0.213893 0.229024 0.242718 0.180207 0.344150 0.299321 0.239779 0.269280 0.285910 0.225875 0.223398 0.224050 0.222632 0.211948 0.200685 0.227811 0.226950 0.225069 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 O N C C C C C C C C C C C C C C C C C C C C C -0.124663 -0.292849 -0.084319 0.129206 0.023321 -0.012492 -0.000795 0.032231 -0.004103 -0.008326 0.090760 0.340577 0.379295 -0.125169 -0.136730 -0.111288 -0.124845 -0.036251 -0.021774 -0.007640 -0.003800 0.138528 -0.017757 -0.021117 0.00000 1.62027773e-01 -4.83543492e-01 6.89088806e-02 2.47036149e+02 1.54712891e+01 2.49410706e+02 4.59292469e+00 1.36625079e+01 1.97095341e+02 -13.5685 -10.5113 -5.2872 -0.0004 -0.0002 0.0008 8.8336 31.4822 37.8491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4987 31.1947 37.6526 40.3970 45.1945 51.7798 61.9818 72.7706 83.8510 94.3593 112.3547 153.6525 194.1946 205.5868 209.3021 218.6318 226.8515 253.7564 260.9661 271.1523 286.9009 291.5175 349.2666 352.6951 395.6660 401.0478 406.8576 417.1688 462.9626 492.2553 533.5849 551.5286 615.6291 615.8104 627.8668 631.4327 636.5130 649.9429 703.5855 708.4748 713.9910 760.7432 769.7270 784.7962 829.6432 842.6800 855.6309 858.4303 864.7572 874.9231 881.7753 896.3782 905.1935 917.8748 926.2510 934.1977 937.2936 960.6011 979.1171 982.8120 989.7720 991.8915 998.2631 1000.0586 1021.2083 1024.6648 1027.1263 1031.3602 1051.1918 1059.1581 1066.3630 1074.7571 1082.3732 1103.7572 1109.0021 1119.4807 1136.2909 1146.0598 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