Gaussian 09 GINC-KIMIK2022 CBGUSER 000192442 EM64L-G09RevD.01 19-Oct-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 352.32389999999975 0 1 AuxInfo=1/0/N:27,22,20,21,16,17,10,19,24,12,6,7,8,9,18,11,26,5,13,15,25,14,23,4,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:53SO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s3;s10;s11;s2s12;s14;s13;s13;s15;s15;s16;s17;s20s21;s1s18;s19;s4s23s24;s1s4;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7971.inp" -scrdir="/scratch/" chk=000192442.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 000192442 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 32 16 14 14 12 12 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 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 26 27 27 27 23 26 14 8 9 11 25 26 6 7 10 28 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 41 42 16 17 15 18 19 20 43 21 44 23 45 24 46 22 47 22 48 49 25 25 50 27 51 52 53 1.7445 1.8115 1.2133 1.5005 1.5015 1.5024 1.4221 1.305 1.5405 1.5418 1.5392 1.1168 1.5365 1.1039 1.1088 1.5368 1.1088 1.1047 1.1135 1.1107 1.1112 1.1121 1.5325 1.109 1.1096 1.5108 1.1166 1.1125 1.5126 1.1099 1.1102 1.4037 1.4024 1.5007 1.4036 1.4099 1.3962 1.0915 1.3984 1.0874 1.3875 1.0951 1.3925 1.0913 1.3995 1.0886 1.3977 1.0883 1.0875 1.4239 1.4027 1.0899 1.4673 1.1035 1.1033 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 23 8 8 9 25 6 6 6 7 7 10 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 5 5 5 12 12 37 3 3 3 13 13 39 10 10 10 14 14 41 11 11 16 2 2 12 14 14 18 13 13 20 13 13 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 1 1 18 19 19 25 4 4 23 1 1 4 26 26 26 51 51 52 1 3 3 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 26 9 11 11 26 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 16 17 17 12 15 15 18 19 19 20 43 43 21 44 44 23 45 45 24 46 46 22 47 47 22 48 48 21 49 49 18 25 25 25 50 50 23 24 24 4 27 27 51 52 53 52 53 53 89.9896 110.9239 110.7829 109.9038 112.2545 108.6848 111.7192 108.8346 110.0486 108.5995 108.8946 111.066 110.7749 109.7002 109.5588 109.2702 106.3496 111.075 109.7225 110.6828 109.3046 109.5645 106.3721 109.842 107.5625 112.816 109.4265 110.1741 106.902 109.8132 112.9008 107.7451 109.9722 109.2339 107.0614 112.3939 110.5864 110.058 109.6452 109.2015 104.6645 110.7892 107.7986 112.8856 108.0299 110.7894 106.2856 111.6921 110.1479 109.8114 109.4928 109.6905 105.8372 120.4001 119.9061 119.6743 122.4611 120.3133 117.2162 117.1009 122.3605 120.5363 120.0783 119.3212 120.596 120.0004 120.355 119.6446 118.2896 119.883 121.8267 121.4033 119.8423 118.7533 120.1956 119.8604 119.944 120.2421 119.7823 119.9756 119.8088 120.0622 120.129 129.3006 109.3619 121.3374 118.3479 121.7177 119.9343 114.7876 125.1306 120.0817 113.6064 118.3257 128.0679 112.0063 112.0508 111.5528 107.3491 106.7624 106.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 26 26 23 23 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 26 26 25 25 7 7 7 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 3 3 39 39 40 40 10 10 41 41 42 42 11 11 17 17 11 11 16 16 2 2 12 12 14 14 19 19 14 14 18 18 13 13 43 43 13 13 44 44 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 1 1 18 18 19 19 50 50 1 1 1 4 4 4 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 26 26 26 26 26 26 23 23 26 26 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 18 25 4 27 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 23 24 1 27 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 37 38 12 37 38 12 37 38 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 14 41 42 14 41 42 14 41 42 16 17 16 17 16 17 2 15 2 15 2 15 20 43 20 43 21 44 21 44 18 19 18 19 23 45 23 45 24 46 24 46 22 47 22 47 22 48 22 48 1 25 1 25 25 50 25 50 21 49 21 49 20 49 20 49 4 24 4 24 4 23 4 23 51 52 53 51 52 53 -179.9102 -0.0565 0.0179 179.9877 -59.7185 -178.7366 63.6189 177.9408 58.9228 -58.7217 59.6685 -63.4462 178.546 -177.4811 59.4042 -58.6036 -66.6184 175.3738 58.2957 170.4481 52.4403 -64.6377 -0.0744 179.7963 0.0275 -179.9387 -56.2415 -178.235 64.66 -177.8596 60.1469 -56.9581 61.8643 -60.1292 -177.2342 56.2148 -64.7505 178.1582 178.8481 57.8828 -59.2085 -62.0396 176.9951 59.9038 -70.6552 52.2455 167.398 168.5175 -68.5818 46.5707 49.5857 172.4864 -72.3611 58.3482 176.2151 -66.5258 -178.953 -61.0861 56.173 -62.8062 55.0607 172.3198 -58.2394 66.5823 -176.1968 62.9716 -172.2067 -54.9858 179.1682 -56.0101 61.2108 -177.0819 -55.1794 60.9981 59.4898 -178.6077 -62.4301 -54.6498 67.2527 -176.5698 -46.4994 135.1106 71.3675 -107.0225 -172.5911 9.0189 -2.0142 176.8722 -124.2932 54.5931 119.9753 -61.1383 -178.3508 2.4208 0.0429 -179.1855 178.18 -1.7538 -0.2217 179.8444 15.1674 -164.2872 -163.7441 16.8013 179.8027 -0.502 -0.7322 178.9631 179.9315 0.317 0.4952 -179.1193 0.1648 -179.8846 179.3833 -0.6661 0.1939 -179.8435 -179.8718 0.0908 -179.7086 0.453 0.6023 -179.236 0.0441 -179.8756 179.6627 -0.2569 -0.1934 179.8242 179.856 -0.1264 0.0138 179.9962 -179.9487 0.0337 0.0856 -179.7922 179.953 0.0752 179.811 -0.3246 -0.2678 179.5965 -60.5961 60.1154 179.7946 119.3688 -119.9198 -0.2405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119960 LenC2= 16829 LenP2D= 51020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.68D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00234 0.00352 0.00479 0.00488 0.00589 0.00695 0.00750 0.00783 0.01196 0.01371 0.01434 0.01525 0.01596 0.01640 0.01830 0.01868 0.02001 0.02052 0.02058 0.02068 0.02075 0.02084 0.02100 0.02106 0.02111 0.02116 0.02117 0.02121 0.02133 0.02141 0.02162 0.02880 0.03248 0.03524 0.03725 0.04103 0.04197 0.04414 0.04570 0.04784 0.04801 0.04847 0.04956 0.05293 0.05580 0.05804 0.06077 0.06368 0.07305 0.07469 0.07667 0.08092 0.08141 0.08496 0.08816 0.08974 0.09098 0.09337 0.09633 0.10020 0.12335 0.12455 0.12973 0.13418 0.13803 0.15197 0.15919 0.15964 0.15990 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16022 0.16087 0.16595 0.19043 0.19862 0.21893 0.21994 0.22097 0.22238 0.22333 0.22746 0.23076 0.23522 0.23729 0.24090 0.24609 0.24823 0.25003 0.25037 0.25210 0.25522 0.25780 0.27276 0.27549 0.27851 0.28631 0.28844 0.29164 0.29718 0.30872 0.31218 0.31512 0.31883 0.31919 0.32040 0.32221 0.32330 0.32366 0.32447 0.32510 0.32576 0.32616 0.32649 0.32707 0.32727 0.32790 0.32915 0.32979 0.33199 0.33295 0.33314 0.33475 0.33677 0.34245 0.34652 0.34731 0.34827 0.34987 0.35034 0.35111 0.35225 0.35908 0.37905 0.41422 0.41653 0.41666 0.42039 0.43270 0.45010 0.45246 0.45716 0.45753 0.45799 0.46732 0.49638 0.63590 0.90629 RFO step: Lambda=-6.51864013D-08. 1 2 3 0.00164952 0.00000165 0.00000000 0.00000072 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 3.42302 3.53073 2.39372 2.80351 2.80293 2.80024 2.66172 2.48708 2.92713 2.92732 2.92530 2.10560 2.91332 2.09277 2.09483 2.91097 2.09416 2.09342 2.08762 2.12390 2.12334 2.09137 2.91030 2.09360 2.09194 2.88441 2.09641 2.11906 2.89409 2.09935 2.09506 2.67981 2.67666 2.84671 2.68481 2.69928 2.66852 2.07078 2.67266 2.07433 2.64732 2.06795 2.65478 2.06706 2.67504 2.07172 2.67150 2.07141 2.07112 2.71591 2.67284 2.06661 2.82967 2.08863 2.08844 2.08117 1.51830 1.94430 1.96205 1.95631 1.96538 1.89709 1.97597 1.88168 1.93371 1.88136 1.89107 1.94718 1.93737 1.90432 1.89350 1.90250 1.87738 1.95043 1.90392 1.92301 1.89919 1.90892 1.87673 1.94136 1.89170 1.93151 1.92355 1.90374 1.87073 1.93766 1.94041 1.89110 1.90184 1.92041 1.87129 1.98307 1.91308 1.91255 1.90703 1.89817 1.84478 1.97966 1.86623 1.95444 1.89982 1.90322 1.85532 1.98207 1.92097 1.93249 1.89260 1.88713 1.84282 2.10440 2.10373 2.07429 2.11486 2.09948 2.06884 2.05352 2.13640 2.09326 2.10412 2.06511 2.11387 2.10746 2.08541 2.09031 2.07212 2.06121 2.14986 2.11550 2.09311 2.07457 2.09910 2.09163 2.09246 2.09543 2.09245 2.09529 2.08595 2.09906 2.09817 2.24110 1.92207 2.12002 2.07959 2.12537 2.07823 2.01477 2.18254 2.08587 2.00427 2.08316 2.19576 1.94206 1.94256 1.90323 1.87513 1.89969 1.90024 3.14034 -0.00098 0.00083 3.14114 -1.01787 -3.13518 1.10129 3.05282 0.93550 -1.11120 1.01741 -1.10292 3.12814 -3.05015 1.11271 -0.93941 -1.20040 2.98845 0.96288 2.87674 0.78240 -1.24317 -0.00041 3.14082 -0.00041 -3.14062 -0.93372 -3.04787 1.16938 -3.09039 1.07865 -0.98729 1.10114 -1.01301 -3.07894 0.93723 -1.16353 3.06328 3.11896 1.01819 -1.03819 -1.09784 3.08458 1.02820 -1.08223 1.05676 3.07383 3.06454 -1.07966 0.93741 1.00405 -3.14014 -1.12308 0.98718 3.08577 -1.14812 3.12667 -1.05793 0.99137 -1.11699 0.98160 3.03090 -0.99009 1.15268 -3.08346 1.11344 -3.02698 -0.97993 -3.12422 -0.98145 1.06559 -3.03262 -0.90718 1.12368 1.10824 -3.04951 -1.01865 -0.89752 1.22791 -3.02441 -0.67614 2.50807 1.39900 -1.69998 -2.86705 0.31715 0.01221 -3.12655 -2.12894 1.01549 2.16414 -0.97462 -3.09573 0.05975 0.00396 -3.12374 3.09124 -0.05209 -0.00847 3.13139 -0.01535 3.12555 3.12343 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0.00007 -0.00006 0.00000 -0.00002 0.00004 0.00008 -0.00011 -0.00005 0.00006 0.00011 -0.00008 -0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00005 0.00007 -0.00007 0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00001 -0.00005 0.00009 -0.00008 -0.00001 0.00002 0.00019 -0.00020 -0.00007 -0.00009 -0.00023 0.00004 0.00018 0.00019 0.00036 0.00069 -0.00091 -0.00048 -0.00028 -0.00029 -0.00022 0.00015 0.00014 0.00021 0.00016 0.00010 0.00017 -0.00029 -0.00035 -0.00027 -0.00020 -0.00033 -0.00027 0.00034 0.00020 0.00026 -0.00026 -0.00039 0.00084 0.00038 -0.00005 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00009 -0.00004 -0.00005 -0.00016 -0.00024 -0.00023 -0.00028 -0.00036 -0.00035 -0.00011 -0.00020 -0.00018 -0.00045 -0.00046 -0.00039 -0.00036 -0.00037 -0.00030 -0.00046 -0.00046 -0.00039 0.00034 0.00022 0.00043 0.00028 0.00017 0.00038 0.00038 0.00026 0.00047 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 0.00010 -0.00147 -0.00159 -0.00145 -0.00151 -0.00163 -0.00149 -0.00153 -0.00166 -0.00151 0.00101 0.00117 0.00110 0.00126 0.00110 0.00126 0.00016 0.00009 0.00020 0.00013 0.00021 0.00014 0.00008 0.00001 -0.00008 -0.00015 -0.00002 -0.00009 0.00013 0.00006 -0.00056 -0.00042 -0.00049 -0.00036 0.00004 0.00017 -0.00009 0.00003 -0.00002 -0.00021 0.00012 -0.00007 0.00001 0.00004 0.00008 0.00011 -0.00012 -0.00002 -0.00005 0.00005 0.00040 0.00004 0.00027 -0.00009 -0.00009 -0.00004 0.00009 0.00014 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00007 -0.00005 -0.00003 -0.00043 -0.00031 -0.00013 -0.00001 0.00017 0.00003 0.00012 -0.00001 -0.00036 -0.00042 -0.00039 0.00012 0.00006 0.00009 3.42323 3.53090 2.39387 2.80355 2.80301 2.80028 2.66167 2.48709 2.92719 2.92723 2.92533 2.10559 2.91327 2.09275 2.09484 2.91096 2.09416 2.09342 2.08758 2.12394 2.12340 2.09133 2.91027 2.09358 2.09193 2.88439 2.09638 2.11908 2.89406 2.09935 2.09505 2.67978 2.67669 2.84659 2.68480 2.69927 2.66854 2.07079 2.67260 2.07434 2.64729 2.06795 2.65476 2.06707 2.67500 2.07172 2.67152 2.07141 2.07112 2.71588 2.67284 2.06662 2.82980 2.08861 2.08841 2.08115 1.51824 1.94403 1.96193 1.95622 1.96536 1.89705 1.97587 1.88167 1.93377 1.88135 1.89119 1.94718 1.93734 1.90425 1.89348 1.90258 1.87744 1.95043 1.90392 1.92296 1.89926 1.90890 1.87674 1.94131 1.89159 1.93138 1.92365 1.90388 1.87079 1.93778 1.94033 1.89100 1.90186 1.92041 1.87131 1.98306 1.91314 1.91252 1.90700 1.89814 1.84483 1.97975 1.86622 1.95435 1.89989 1.90316 1.85531 1.98205 1.92101 1.93257 1.89249 1.88707 1.84288 2.10451 2.10366 2.07424 2.11486 2.09950 2.06882 2.05353 2.13634 2.09331 2.10413 2.06509 2.11389 2.10750 2.08536 2.09032 2.07210 2.06116 2.14993 2.11544 2.09316 2.07458 2.09911 2.09159 2.09248 2.09542 2.09247 2.09529 2.08593 2.09909 2.09816 2.24112 1.92203 2.12003 2.07963 2.12537 2.07818 2.01486 2.18247 2.08586 2.00429 2.08334 2.19556 1.94199 1.94248 1.90300 1.87517 1.89987 1.90043 3.14070 -0.00028 -0.00008 3.14066 -1.01814 -3.13547 1.10107 3.05297 0.93564 -1.11100 1.01756 -1.10282 3.12832 -3.05044 1.11236 -0.93968 -1.20059 2.98811 0.96261 2.87708 0.78260 -1.24290 -0.00067 3.14043 0.00043 -3.14024 -0.93377 -3.04787 1.16938 -3.09041 1.07868 -0.98727 1.10105 -1.01305 -3.07899 0.93707 -1.16378 3.06305 3.11868 1.01783 -1.03854 -1.09795 3.08439 1.02802 -1.08268 1.05631 3.07344 3.06417 -1.08003 0.93711 1.00359 -3.14061 -1.12347 0.98751 3.08599 -1.14769 3.12695 -1.05776 0.99175 -1.11661 0.98186 3.03137 -0.99011 1.15265 -3.08345 1.11346 -3.02696 -0.97987 -3.12416 -0.98140 1.06569 -3.03409 -0.90878 1.12223 1.10673 -3.05114 -1.02013 -0.89906 1.22625 -3.02592 -0.67513 2.50924 1.40010 -1.69872 -2.86595 0.31841 0.01237 -3.12646 -2.12874 1.01562 2.16434 -0.97448 -3.09565 0.05976 0.00388 -3.12389 3.09122 -0.05218 -0.00834 3.13146 -0.01591 3.12513 3.12294 -0.01921 -3.14106 0.00016 0.00107 -3.14090 -3.14018 0.00046 0.00085 3.14148 0.00279 -3.14032 3.13017 -0.01294 0.00613 -3.14113 -3.13366 0.00227 3.13997 -0.00230 -0.00123 3.13969 -0.00154 3.14060 3.14100 -0.00004 -0.00506 3.14050 3.13805 0.00042 0.00064 3.13826 -3.13528 0.00234 0.00060 -3.14053 -3.14043 0.00162 -3.14076 0.00033 0.00031 3.14139 -1.05343 1.03738 3.13407 2.08720 -2.10518 -0.00848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.008115 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.440954e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 26 27 27 27 23 26 14 8 9 11 25 26 6 7 10 28 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 41 42 16 17 15 18 19 20 43 21 44 23 45 24 46 22 47 22 48 49 25 25 50 27 51 52 53 1.8114 1.8684 1.2667 1.4836 1.4832 1.4818 1.4085 1.3161 1.549 1.5491 1.548 1.1142 1.5417 1.1074 1.1085 1.5404 1.1082 1.1078 1.1047 1.1239 1.1236 1.1067 1.5401 1.1079 1.107 1.5264 1.1094 1.1214 1.5315 1.1109 1.1087 1.4181 1.4164 1.5064 1.4207 1.4284 1.4121 1.0958 1.4143 1.0977 1.4009 1.0943 1.4048 1.0938 1.4156 1.0963 1.4137 1.0961 1.096 1.4372 1.4144 1.0936 1.4974 1.1053 1.1052 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 23 8 8 9 25 6 6 6 7 7 10 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 5 5 5 12 12 37 3 3 3 13 13 39 10 10 10 14 14 41 11 11 16 2 2 12 14 14 18 13 13 20 13 13 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 1 1 18 19 19 25 4 4 23 1 1 4 26 26 26 51 51 52 1 3 3 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 26 9 11 11 26 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 16 17 17 12 15 15 18 19 19 20 43 43 21 44 44 23 45 45 24 46 46 22 47 47 22 48 48 21 49 49 18 25 25 25 50 50 23 24 24 4 27 27 51 52 53 52 53 53 86.9921 111.4002 112.417 112.0881 112.6078 108.6955 113.2147 107.8126 110.7932 107.7938 108.3506 111.5653 111.0032 109.1094 108.4894 109.0053 107.5661 111.7513 109.0867 110.1802 108.8157 109.3733 107.5286 111.2317 108.3864 110.6672 110.2113 109.0761 107.185 111.02 111.1771 108.3518 108.9674 110.0313 107.2171 113.6218 109.6115 109.5809 109.2646 108.7573 105.6981 113.4261 106.9272 111.9811 108.8516 109.0465 106.3018 113.5644 110.0633 110.7236 108.438 108.1243 105.586 120.573 120.535 118.848 121.1724 120.2916 118.5359 117.6582 122.4068 119.935 120.5571 118.3221 121.1159 120.7486 119.4853 119.7661 118.7238 118.0984 123.1778 121.2095 119.9265 118.864 120.2695 119.8414 119.889 120.059 119.8888 120.0513 119.516 120.2674 120.2162 128.4055 110.1262 121.4683 119.1516 121.7745 119.0739 115.4378 125.0505 119.5117 114.836 119.3561 125.8079 111.2717 111.3007 109.0473 107.437 108.844 108.8759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 26 26 23 23 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 26 26 25 25 7 7 7 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 3 3 39 39 40 40 10 10 41 41 42 42 11 11 17 17 11 11 16 16 2 2 12 12 14 14 19 19 14 14 18 18 13 13 43 43 13 13 44 44 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 1 1 18 18 19 19 50 50 1 1 1 4 4 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 26 26 26 26 26 23 23 26 26 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 18 25 4 27 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 23 24 1 27 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 37 38 12 37 38 12 37 38 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 14 41 42 14 41 42 14 41 42 16 17 16 17 16 17 2 15 2 15 2 15 20 43 20 43 21 44 21 44 18 19 18 19 23 45 23 45 24 46 24 46 22 47 22 47 22 48 22 48 1 25 1 25 25 50 25 50 21 49 21 49 20 49 20 49 4 24 4 24 4 23 4 23 51 52 53 51 52 179.928 -0.056 0.0474 179.9739 -58.3194 -179.6328 63.0995 174.9138 53.6005 -63.6673 58.2932 -63.1927 179.2295 -174.7605 63.7536 -53.8243 -68.7776 171.2253 55.1689 164.8253 44.8282 -71.2281 -0.0236 179.9559 -0.0233 -179.9443 -53.4983 -174.63 67.0005 -177.0663 61.802 -56.5675 63.0907 -58.041 -176.4105 53.6995 -66.6655 175.5127 178.703 58.3379 -59.4838 -62.9015 176.7335 58.9117 -62.007 60.5481 176.1174 175.585 -61.8599 53.7094 57.5279 -179.917 -64.3477 56.5611 176.8014 -65.7825 179.145 -60.6147 56.8015 -63.9988 56.2415 173.6577 -56.7281 66.0436 -176.6695 63.7953 -173.4331 -56.1461 -179.0048 -56.2331 61.0538 -173.7563 -51.9778 64.3821 63.4976 -174.7239 -58.3641 -51.4244 70.354 -173.2861 -38.7398 143.7017 80.157 -97.4016 -164.2701 18.1714 0.6996 -179.138 -121.9791 58.1832 123.9958 -55.8418 -177.3723 3.4237 0.2269 -178.9771 177.1148 -2.9843 -0.4853 179.4156 -0.8797 179.0808 178.9595 -1.0801 -179.9721 -0.0007 0.0664 -179.9621 -179.9175 0.0379 0.042 179.9974 0.159 -179.9292 179.3405 -0.7477 0.3582 -179.972 -179.5424 0.1274 179.884 -0.1336 -0.0859 179.8964 -0.0832 179.9451 179.9609 -0.0107 -0.2901 179.9384 179.7982 0.0267 0.0336 179.8053 -179.6357 0.136 0.0591 -179.9216 -179.9262 0.0931 -179.9617 0.017 0.0107 179.9895 -60.3364 59.4611 179.5912 119.5813 -120.6212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.32389999999975 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-2289.9134 -778.9895 -158.2814 -103.5827 -144.4924 27.8091 -256.3984 43.1655 -5454.6350 -5170.2382 -519.3304 -86.8125 -77.0577 -30.8627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.32389999999975 AuxInfo=1/0/N:27,22,20,21,16,17,10,19,24,12,6,7,8,9,18,11,26,5,13,15,25,14,23,4,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:53SO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s3;s10;s11;s2s12;s14;s13;s13;s15;s15;s16;s17;s20s21;s1s18;s19;s4s23s24;s1s4;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4597160 0.0420729 0.0399911 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 23871 NPrTT= 119960 LenC2= 16698 LenP2D= 50569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.09D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1472.77109996400 -1472.66816307388 0.102936890117 -1473.07269496729 -0.404531893411 -1473.21278611471 -0.140091147422 -1473.28902956834 -0.076243453627 -1473.29523093907 -0.006201370728 -1473.29667984550 -0.001448906433 -1473.29687191047 -0.000192064971 -1473.29689927558 -0.000027365104 -1473.29682571006 0.000073565518 -1473.29683200034 -0.000006290286 -1473.29682851555 0.000003484799 -1473.29683373437 -0.000005218819 -1473.29683392148 -0.000000187116 -1473.29683392735 -0.000000005869 -1473.29683392775 -0.000000000398 -1473.29683392771 0.000000000034 -1473.29683392772 -0.000000000007 -1473.29683393 18 1.467697850364e+03 -8.033792642429e+03 2.798812858863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. -4.54318912e-01 5.79340263e-01 8.21277200e-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 16 8 7 7 6 6 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 -0.025672072 -0.032606740 -0.012990843 -0.003254452 -0.064544385 -0.040633032 0.000821494 -0.000771699 0.018252534 0.016599858 0.012096625 0.005220558 -0.001961086 -0.004805322 -0.004507570 0.000624317 0.002524442 0.001012812 0.002188216 -0.001546450 0.002484824 0.006671229 0.001077940 -0.014683321 0.005890012 -0.002888417 -0.014234033 -0.000658988 -0.003519601 0.001499026 -0.002294858 -0.009887149 -0.009703158 0.009148692 0.000612383 0.000728198 -0.003160678 -0.004646715 0.010442125 -0.002039127 0.059094797 0.035766036 0.004604518 -0.006036544 -0.002596891 -0.003287902 -0.007058618 -0.004376810 0.000506792 0.000593322 0.002499897 -0.002695342 -0.010660668 -0.004543404 0.009179682 0.006573885 0.004523063 0.000210958 -0.001023319 -0.009547149 0.005216150 0.008510199 0.004825620 0.005187067 0.007224184 -0.005254779 0.007828289 0.009117596 0.003384478 -0.001364741 0.006914878 0.002129525 -0.013136834 0.013563369 0.004346857 0.007613304 -0.001951481 -0.000229056 -0.020711696 0.012513045 0.003340379 0.000981548 -0.000446343 -0.002016569 -0.000510826 0.002910339 0.001715231 0.000838471 -0.001685942 0.001036674 0.000361338 0.001923063 0.000214318 -0.001500975 -0.001064586 0.002267660 -0.001390247 -0.003748053 0.003179642 -0.000165452 -0.001228416 0.006374574 -0.001064139 0.003479600 0.004813015 -0.000588538 0.002929603 0.000880245 0.001106908 0.001247883 0.001036883 -0.000204916 0.001577573 0.001030284 -0.005273299 0.001228385 0.000320713 -0.001817690 0.002243392 0.002588058 -0.001094823 0.000533515 -0.000700641 -0.001837420 -0.000735247 0.000283137 -0.001901376 -0.002143087 0.000059740 -0.001143633 -0.000380404 0.006357886 0.002633910 0.000502573 0.000351507 0.001561766 0.000532755 0.000629160 0.000424718 -0.000335607 -0.005202952 0.002372725 0.004403659 0.002239884 0.002842073 0.004178172 -0.002986493 -0.000728489 0.002169604 0.000514036 -0.000088616 -0.001879302 -0.001568544 -0.000168221 -0.002496217 0.000004769 0.004302399 -0.002186470 -0.000578103 0.064544385 0.010247537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.31190403790 -1473.31196034101 -0.000056303117 -1473.31196051319 -0.000000172171 -1473.31196058297 -0.000000069783 -1473.31196072021 -0.000000137242 -1473.31196072585 -0.000000005637 -1473.31196072605 -0.000000000206 -1473.31196072611 -0.000000000060 -1473.31196072610 0.000000000010 -1473.31196073 9 1.466711935203e+03 -7.985041843530e+03 2.775002903276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -88.125301 -18.755328 -14.021770 -13.985958 -9.991498 -9.989216 -9.960099 -9.956882 -9.931162 -9.928816 -9.926882 -9.926031 -9.921055 -9.919549 -9.914776 -9.911551 -9.908349 -9.908062 -9.902291 -9.901075 -9.900736 -9.900086 -9.899030 -9.894693 -9.889818 -9.888322 -9.887065 -7.726616 -5.748284 -5.744413 -5.737885 -0.950320 -0.903913 -0.841186 -0.795158 -0.770271 -0.743597 -0.740536 -0.720125 -0.699696 -0.689393 -0.679566 -0.676177 -0.667427 -0.656679 -0.622613 -0.594868 -0.571426 -0.560479 -0.557664 -0.540687 -0.529713 -0.521027 -0.513336 -0.490486 -0.489387 -0.456043 -0.455025 -0.446841 -0.437652 -0.428370 -0.419939 -0.411032 -0.409840 -0.405528 -0.405123 -0.393666 -0.391464 -0.385311 -0.381940 -0.378184 -0.376366 -0.371448 -0.370304 -0.365892 -0.355960 -0.349436 -0.348811 -0.344937 -0.338876 -0.334758 -0.327123 -0.316650 -0.310602 -0.308454 -0.302656 -0.299663 -0.298159 -0.292741 -0.290689 -0.281238 -0.275114 -0.266177 -0.261903 -0.240352 -0.230127 -0.223785 -0.220605 -0.213909 -0.205258 -0.163927 -0.104640 -0.057596 -0.050312 -0.033683 -0.032363 -0.028826 0.005419 0.033169 0.075863 0.079914 0.085615 0.091581 0.092737 0.098739 0.099352 0.104294 0.108759 0.112102 0.117989 0.119487 0.132737 0.134787 0.135992 0.136516 0.139453 0.143177 0.143791 0.144756 0.146990 0.159213 0.160428 0.163849 0.164169 0.166828 0.170912 0.173440 0.179082 0.179662 0.185533 0.188344 0.191678 0.199746 0.203803 0.205302 0.210355 0.215213 0.222297 0.224892 0.232364 0.237450 0.241141 0.243786 0.244588 0.246723 0.257094 0.258853 0.263207 0.267513 0.272916 0.279694 0.284072 0.291141 0.292368 0.294191 0.301353 0.308264 0.310485 0.313382 0.316422 0.323228 0.327529 0.331685 0.339309 0.340448 0.343829 0.348059 0.351993 0.356086 0.358286 0.360135 0.368132 0.370063 0.371970 0.374180 0.378612 0.383128 0.387747 0.391549 0.398605 0.402729 0.406192 0.409763 0.412678 0.418179 0.424331 0.425087 0.431242 0.438841 0.442016 0.447042 0.450596 0.463646 0.473512 0.475876 0.479057 0.489062 0.493510 0.499269 0.503102 0.508082 0.511826 0.518605 0.526273 0.531539 0.538124 0.542545 0.550674 0.565986 0.575658 0.579266 0.594468 0.605951 0.607349 0.611523 0.613412 0.619076 0.635189 0.644305 0.646917 0.662399 0.673858 0.694264 0.695450 0.708291 0.722436 0.748043 0.755538 0.773471 0.791510 0.805630 0.819675 0.830994 0.848042 0.858350 0.867512 0.878083 0.888531 0.894213 0.904527 0.908883 0.918156 0.935783 0.938650 0.949662 0.950533 0.963435 0.978796 0.986389 0.997668 0.999512 1.009910 1.018156 1.034974 1.041034 1.043136 1.051371 1.063958 1.066359 1.073492 1.077509 1.094301 1.110254 1.128695 1.131635 1.148580 1.162597 1.170129 1.175748 1.186085 1.194382 1.199220 1.210778 1.227344 1.261308 1.265702 1.282042 1.317056 1.338752 1.349759 1.385059 1.409974 1.433539 1.449574 1.496148 1.507413 1.552210 1.618934 1.669996 5.082892 5.111855 5.211903 7.478136 22.312502 22.340090 22.430527 22.495436 22.504765 22.541251 22.560142 22.562049 22.582652 22.598733 22.603324 22.610787 22.627709 22.641954 22.671231 22.680245 22.684560 22.695547 22.705252 22.707909 22.719877 22.774758 22.783142 31.522098 31.556621 41.542861 191.746379 121.095814 29.117056 22.045514 22.048877 15.955584 15.955787 15.953807 15.952730 15.953521 15.953696 15.954345 15.954332 15.957166 15.955414 15.958048 15.957842 15.955242 15.955210 15.955970 15.955996 15.956188 15.955017 15.958841 15.954497 15.957082 15.956877 15.956759 18.392452 17.454963 17.459757 17.470793 2.615747 1.847390 1.688819 1.588762 1.483835 1.899040 1.512448 1.592283 1.480239 1.699361 1.602617 1.447860 1.606079 1.716548 1.579969 1.624796 1.566428 1.442593 1.558179 1.433135 1.508256 1.523497 1.425324 1.420802 1.355473 1.375717 1.046761 1.424891 1.237970 1.279450 1.092302 1.059488 1.102871 1.269110 1.268705 1.272550 1.182251 1.490187 1.159946 1.372201 1.368732 1.063289 1.483906 1.187285 1.605137 1.313835 1.371662 1.498748 1.360427 1.446085 1.301769 1.381604 1.607675 1.127962 1.239178 1.139842 1.423241 1.396014 1.398181 1.432556 1.141978 1.515080 1.361474 1.971925 1.410785 1.577278 1.128227 1.190582 2.338461 1.653993 1.753482 1.695701 1.698350 1.363997 1.399476 2.007593 1.848507 2.487331 1.206229 1.244646 1.203568 1.227501 1.185530 1.504083 1.557226 1.259703 1.092496 1.253082 1.264705 1.259039 1.224949 1.099038 1.169886 1.308407 1.186432 1.191205 1.272354 1.175984 1.303987 1.331461 1.351157 1.043340 1.441644 1.381504 1.345174 1.408376 1.580288 1.267442 1.364119 1.391357 1.413170 1.211182 1.187858 1.314561 1.450797 1.563464 1.193389 1.425708 1.273158 1.386996 1.449918 1.344642 1.354456 1.554017 1.567570 1.550372 1.566332 1.426234 1.331680 1.386156 1.383154 1.380586 1.328289 1.360340 1.281183 1.742601 1.767419 1.527272 1.524390 1.690829 1.635588 1.785215 1.702303 1.818404 1.642143 1.711761 1.745259 1.848909 1.783354 1.852694 1.902317 2.092867 2.180720 1.601685 1.889165 1.494660 1.757600 1.670881 2.019122 1.599727 2.084732 2.151654 1.846720 2.009322 1.648916 2.019885 1.906906 2.055522 2.143028 2.264966 2.203872 2.255486 2.070279 2.363506 2.628159 2.359632 2.108836 1.806449 2.255369 2.265854 2.152196 1.693065 2.062158 2.226164 1.982589 2.139775 2.394137 2.170720 2.313911 2.428590 2.202668 2.346796 3.132233 2.253752 2.673536 2.516697 2.152163 2.483199 2.134661 2.229696 2.007994 2.166173 2.216031 2.601035 2.761611 2.142780 2.361087 2.290429 2.155737 2.543254 2.459486 2.378161 2.826157 2.528971 2.652261 2.789132 2.926375 2.754317 2.864695 2.908100 2.958546 2.754996 2.765862 2.905430 2.896574 2.859502 3.000018 2.927595 2.985875 2.932043 2.963043 2.896552 2.900295 2.872581 2.526596 2.914812 2.707439 2.914553 2.842595 2.881620 2.743469 2.776865 2.611523 3.018508 2.870208 2.696517 2.617870 2.692437 2.804438 2.712381 2.720399 2.782588 2.706220 2.617747 2.656390 2.728230 2.725920 2.721982 2.819051 2.892863 3.215385 3.799136 2.963349 2.903968 2.939378 3.224587 3.743280 5.148187 13.839800 13.888472 13.868839 29.814761 57.410332 57.407471 57.411754 57.416842 57.414501 57.411531 57.406424 57.406198 57.408072 57.412324 57.402833 57.386210 57.403586 57.398485 57.390629 57.387364 57.389429 57.387800 57.378626 57.393054 57.396200 57.382346 57.381217 80.068195 80.073204 105.844517 495.341897 1.466711935203D+03 PT7337S 2017-10-19T02:00:41.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74105 1.22733 0.97809 1.00648 1.08380 0.86763 1.79258 1.79862 1.80586 0.21115 0.20991 0.20939 0.63292 0.71332 0.79829 0.31104 0.53216 0.81006 1.13244 0.85922 0.97284 0.84818 1.33318 1.06609 1.00671 0.42989 0.23396 0.29476 1.15955 0.83069 0.84060 0.79075 0.88980 0.90795 1.16906 0.06918 0.05393 0.37449 1.15976 0.83029 0.88834 0.73834 0.91875 1.10470 0.90315 -0.07879 0.27042 0.27386 1.17432 0.81411 0.72222 0.54911 0.86711 0.86345 0.88781 0.00893 -0.01999 0.09924 1.17427 0.81415 0.72302 0.63757 0.87769 0.89181 0.89951 0.09880 0.16152 0.18526 1.17428 0.81413 0.72171 0.64766 0.86755 0.88717 0.91230 0.07714 0.16825 0.19555 1.17433 0.81416 0.72831 0.65050 0.85688 0.84877 0.92336 0.05841 0.12830 0.20649 1.17434 0.81416 0.72984 0.63694 0.89685 0.83617 0.89220 0.12114 0.10854 0.18293 1.17427 0.81413 0.72040 0.65718 0.86039 0.89212 0.91431 0.07332 0.14209 0.19383 1.17431 0.81410 0.72932 0.68438 0.81995 0.92352 0.89967 0.08326 0.17246 0.19558 1.17421 0.81408 0.72209 0.65809 0.87925 0.91070 0.90848 0.10688 0.16834 0.22157 1.17438 0.81392 0.75773 0.38298 0.80752 0.86861 0.92007 0.12155 -0.06716 -0.24239 1.17455 0.81367 0.79036 0.32628 0.93660 0.82126 0.73945 0.06298 0.10078 0.12850 1.17434 0.81380 0.75419 0.45968 0.91288 0.90446 0.80320 -0.11295 -0.19895 0.17537 1.17435 0.81399 0.75198 0.54228 0.81168 0.89526 0.92280 0.18783 0.19645 0.07808 1.17436 0.81403 0.75209 0.53669 0.81386 0.87817 0.93865 0.20448 0.12158 0.23396 1.17432 0.81394 0.74759 0.57272 0.90965 0.94492 0.77932 0.08037 0.19401 0.18966 1.17434 0.81399 0.75099 0.55334 0.94834 0.90636 0.77789 0.14192 0.04553 0.22662 1.17439 0.81411 0.75508 0.51351 0.80289 0.87564 0.94336 0.16024 0.03170 0.16330 1.17439 0.81412 0.75557 0.50647 0.80831 0.88831 0.92467 0.20430 0.16832 -0.01897 1.17439 0.81414 0.75496 0.52155 0.81251 0.88618 0.92331 0.21017 0.13002 0.02388 1.17429 0.81379 0.73969 0.69674 0.88780 0.91675 0.83961 0.02452 0.05225 0.25724 1.17434 0.81401 0.75044 0.55309 0.91497 0.93605 0.78227 0.03780 0.18823 0.22261 1.17438 0.81389 0.77011 0.33024 0.89330 0.87383 0.82361 -0.10122 -0.07029 0.16308 1.17453 0.81395 0.78027 0.47348 0.94508 0.81507 0.78464 -0.04616 0.12250 0.24654 1.17413 0.81434 0.72345 0.70991 0.87267 0.94835 0.93952 0.14082 0.22863 0.19499 0.51465 0.30037 0.51749 0.28950 0.51107 0.27533 0.51141 0.27862 0.51518 0.28730 0.51260 0.25256 0.51488 0.30056 0.51507 0.30583 0.51508 0.27366 0.51108 0.26793 0.51165 0.26599 0.50995 0.27218 0.51480 0.28836 0.50743 0.24810 0.50918 0.25179 0.51473 0.21806 0.52101 0.23964 0.50764 0.20260 0.51898 0.23514 0.52000 0.25136 0.52023 0.25269 0.52007 0.24955 0.51355 0.22273 0.50455 0.24655 0.50470 0.24693 0.50200 0.23444 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 S O N N C C 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 0.270342 -0.177280 -0.086013 -0.008827 0.033700 -0.463596 -0.465737 -0.389515 -0.393099 -0.442050 -0.496558 -0.563693 0.462788 0.105567 0.313987 -0.374706 -0.467861 -0.406509 -0.339316 -0.234216 -0.225501 -0.251098 -0.402675 -0.373793 0.329070 -0.109906 -0.746804 0.184981 0.193008 0.213605 0.209966 0.197527 0.234842 0.184564 0.179105 0.211261 0.220997 0.222364 0.217869 0.196838 0.244476 0.239032 0.267217 0.239348 0.289763 0.245878 0.228645 0.227087 0.230382 0.263721 0.248895 0.248368 0.263567 0.00000 -9.98922 -9.96010 -9.95688 -9.93116 -9.92882 -9.92688 -9.92603 -9.92105 -9.91955 -9.91478 -9.91155 -9.90835 -9.90806 -9.90229 -9.90107 -9.90074 -9.90009 -9.89903 -9.89469 -9.88982 -9.88832 -9.88707 -7.72662 -5.74828 -5.74441 -5.73788 -0.95032 -0.90391 -0.84119 -0.79516 -0.77027 -0.74360 -0.74054 -0.72012 -0.69970 -0.68939 -0.67957 -0.67618 -0.66743 -0.65668 -0.62261 -0.59487 -0.57143 -0.56048 -0.55766 -0.54069 -0.52971 -0.52103 -0.51334 -0.49049 -0.48939 -0.45604 -0.45502 -0.44684 -0.43765 -0.42837 -0.41994 -0.41103 -0.40984 -0.40553 -0.40512 -0.39367 -0.39146 -0.38531 -0.38194 -0.37818 -0.37637 -0.37145 -0.37030 -0.36589 -0.35596 -0.34944 -0.34881 -0.34494 -0.33888 -0.33476 -0.32712 -0.31665 -0.31060 -0.30845 -0.30266 -0.29966 -0.29816 -0.29274 -0.29069 -0.28124 -0.27511 -0.26618 -0.26190 -0.24035 -0.23013 -0.22379 -0.22060 -0.21391 -0.20526 -0.16393 -0.10464 -0.05760 -0.05031 -0.03368 -0.03236 -0.02883 0.00542 0.03317 0.07586 0.07991 0.08561 0.09158 0.09274 0.09874 0.09935 0.10429 0.10876 0.11210 0.11799 0.11949 0.13274 0.13479 0.13599 0.13652 0.13945 0.14318 0.14379 0.14476 0.14699 0.15921 0.16043 0.16385 0.16417 0.16683 0.17091 0.17344 0.17908 0.17966 0.18553 0.18834 0.19168 0.19975 0.20380 0.20530 0.21035 0.21521 0.22230 0.22489 0.23236 0.23745 0.24114 0.24379 0.24459 0.24672 0.25709 0.25885 0.26321 0.26751 0.27292 0.27969 0.28407 0.29114 0.29237 0.29419 0.30135 0.30826 0.31049 0.31338 0.31642 0.32323 0.32753 0.33168 0.33931 0.34045 0.34383 0.34806 0.35199 0.35609 0.35829 0.36013 0.36813 0.37006 0.37197 0.37418 0.37861 0.38313 0.38775 0.39155 0.39860 0.40273 0.40619 0.40976 0.41268 0.41818 0.42433 0.42509 0.43124 0.43884 0.44202 0.44704 0.45060 0.46365 0.47351 0.47588 0.47906 0.48906 0.49351 0.49927 0.50310 0.50808 0.51183 0.51860 0.52627 0.53154 0.53812 0.54255 0.55067 0.56599 0.57566 0.57927 0.59447 0.60595 0.60735 0.61152 0.61341 0.61908 0.63519 0.64430 0.64692 0.66240 0.67386 0.69426 0.69545 0.70829 0.72244 0.74804 0.75554 0.77347 0.79151 0.80563 0.81967 0.83099 0.84804 0.85835 0.86751 0.87808 0.88853 0.89421 0.90453 0.90888 0.91816 0.93578 0.93865 0.94966 0.95053 0.96344 0.97880 0.98639 0.99767 0.99951 1.00991 1.01816 1.03497 1.04103 1.04314 1.05137 1.06396 1.06636 1.07349 1.07751 1.09430 1.11025 1.12869 1.13164 1.14858 1.16260 1.17013 1.17575 1.18608 1.19438 1.19922 1.21078 1.22734 1.26131 1.26570 1.28204 1.31706 1.33875 1.34976 1.38506 1.40997 1.43354 1.44957 1.49615 1.50741 1.55221 1.61893 1.67000 5.08289 5.11185 5.21190 7.47814 22.31250 22.34009 22.43053 22.49544 22.50477 22.54125 22.56014 22.56205 22.58265 22.59873 22.60332 22.61079 22.62771 22.64195 22.67123 22.68024 22.68456 22.69555 22.70525 22.70791 22.71988 22.77476 22.78314 31.52210 31.55662 41.54286 191.74638 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 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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 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74108 1.22728 0.97885 1.00626 1.08745 0.88067 1.79214 1.79772 1.80488 0.21149 0.21046 0.20978 0.62286 0.69557 0.78197 0.36975 0.55942 0.79311 1.13254 0.85915 0.97602 0.86989 1.33444 1.04880 0.98136 0.44511 0.24128 0.32776 1.15941 0.83085 0.83102 0.76220 0.89439 0.90890 1.20498 0.04849 0.03920 0.39948 1.15978 0.83028 0.89029 0.73831 0.92064 1.08118 0.92173 -0.06245 0.27714 0.25565 1.17434 0.81412 0.72175 0.55625 0.86098 0.85823 0.89096 0.01322 -0.01803 0.10552 1.17428 0.81417 0.72244 0.64299 0.87503 0.88527 0.90351 0.09550 0.14898 0.19800 1.17428 0.81414 0.72169 0.64774 0.86114 0.88865 0.91273 0.06397 0.17008 0.19922 1.17433 0.81416 0.72831 0.65078 0.85070 0.86429 0.91556 0.04945 0.13836 0.20123 1.17434 0.81417 0.72981 0.63762 0.90371 0.82627 0.89671 0.12780 0.08927 0.18758 1.17428 0.81414 0.72069 0.65706 0.85414 0.89286 0.91559 0.06231 0.13974 0.20119 1.17431 0.81412 0.72959 0.67695 0.81705 0.92362 0.90348 0.07772 0.16486 0.19590 1.17424 0.81409 0.72139 0.66733 0.86771 0.91031 0.90870 0.10072 0.18416 0.20512 1.17442 0.81396 0.75694 0.40209 0.81657 0.84816 0.91164 0.08642 -0.02458 -0.23456 1.17465 0.81369 0.78854 0.37613 0.92576 0.82502 0.69976 0.05757 0.07173 0.16133 1.17437 0.81384 0.75220 0.48469 0.89863 0.88748 0.81393 -0.09350 -0.15417 0.12299 1.17439 0.81401 0.75145 0.55958 0.82815 0.87092 0.91345 0.20605 0.18340 0.07803 1.17439 0.81406 0.75087 0.55557 0.82168 0.85806 0.93235 0.18858 0.12867 0.22534 1.17435 0.81395 0.74904 0.58586 0.89486 0.92808 0.79458 0.07939 0.18377 0.19393 1.17437 0.81400 0.75087 0.57151 0.93731 0.88427 0.79256 0.13323 0.06291 0.21588 1.17442 0.81414 0.75477 0.52512 0.81257 0.85379 0.93628 0.13617 0.06409 0.15834 1.17442 0.81415 0.75520 0.51955 0.82140 0.86499 0.91591 0.20752 0.16657 -0.01745 1.17442 0.81417 0.75482 0.53387 0.82029 0.86634 0.91540 0.18513 0.15514 0.02723 1.17439 0.81380 0.73632 0.73063 0.86072 0.90276 0.82838 0.05289 0.06445 0.22175 1.17436 0.81403 0.75022 0.56076 0.90178 0.91825 0.79999 0.03859 0.18813 0.21642 1.17439 0.81393 0.77073 0.33703 0.89060 0.86042 0.83268 -0.10272 -0.03944 0.10496 1.17464 0.81394 0.77927 0.50907 0.92486 0.79397 0.77291 -0.02602 0.13580 0.22282 1.17416 0.81434 0.72492 0.71724 0.86516 0.93922 0.94094 0.14663 0.21060 0.20138 0.51542 0.30037 0.51601 0.28717 0.51137 0.27930 0.51162 0.28165 0.51351 0.29107 0.51594 0.25005 0.51031 0.31696 0.51073 0.32056 0.51691 0.27143 0.51169 0.27185 0.51137 0.26591 0.51244 0.26686 0.51146 0.29910 0.50733 0.25883 0.50932 0.24192 0.51217 0.22250 0.51645 0.25244 0.50637 0.19875 0.51781 0.22982 0.51641 0.25979 0.51645 0.26025 0.51614 0.25766 0.51180 0.22833 0.50401 0.24956 0.50410 0.24981 0.50410 0.23405 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 S O N N C C 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 0.229246 -0.216348 -0.078924 -0.012545 0.022675 -0.460166 -0.453634 -0.387165 -0.387269 -0.432008 -0.477602 -0.553772 0.448937 0.105832 0.299546 -0.379419 -0.449583 -0.397826 -0.336914 -0.229686 -0.222262 -0.246814 -0.386096 -0.362544 0.357419 -0.101261 -0.734587 0.184212 0.196816 0.209328 0.206728 0.195419 0.234009 0.172726 0.168716 0.211661 0.216457 0.222728 0.220699 0.189432 0.233843 0.248756 0.265323 0.231106 0.294881 0.252371 0.223803 0.223303 0.226203 0.259873 0.246435 0.246093 0.261849 0.00000 -4.56233517e-01 7.87662098e-01 6.60102150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1596 2.0020 1.6778 2.8580 -143.8841 -173.2943 -164.0944 -5.9620 6.3120 -4.2644 16.5402 -12.8700 -3.6701 -5.9620 6.3120 -4.2644 -264.7371 48.8943 -8.2906 104.2540 97.1639 -11.9349 88.7792 18.5464 9.7836 1.9863 -27537.3770 -2528.0977 -870.3897 -345.4102 257.8425 -234.3856 88.5278 -374.6540 108.6316 -5474.4809 -5258.5015 -550.0474 -110.8809 -127.8469 -31.0405 0 -1473.3119607 6.766E-9 2.033E-5 12.2972178,-9.568557,-2.7286608,-4.4325972,4.6928042,-3.1704786 C01 [X(C23H26N2O1S1)] -0.4562335 0.7876621 0.6601021 @ -0.000039209 -0.000052872 0.000006308 -0.000006002 -0.000092704 -0.000027759 0.000022594 0.000000519 -0.000028499 -0.000004827 -0.000010832 0.000024967 0.000003797 -0.000023549 0.000016302 0.000016292 0.000011621 -0.000015819 -0.000000555 0.000013912 0.000001607 -0.000031940 0.000004007 0.000018990 -0.000025808 0.000006953 0.000008255 -0.000004774 0.000010610 -0.000021842 0.000020164 0.000020569 -0.000007909 0.000001825 -0.000011749 0.000011016 -0.000020886 0.000001791 -0.000007283 -0.000006260 0.000128763 0.000031268 0.000014290 -0.000034179 0.000015208 0.000003650 0.000009359 0.000002216 0.000021540 0.000017369 -0.000022180 -0.000031577 0.000002495 -0.000010852 0.000002458 0.000001573 -0.000010533 0.000010205 0.000012020 0.000003598 -0.000016683 0.000000368 0.000001535 -0.000008649 -0.000009108 -0.000016229 0.000085813 0.000019354 0.000014196 0.000008645 -0.000013342 -0.000001612 -0.000038291 -0.000019320 -0.000016189 0.000035067 -0.000001511 -0.000024060 -0.000055771 0.000032119 0.000004357 0.000007301 0.000004597 0.000001049 0.000003609 -0.000005098 0.000000739 -0.000005464 -0.000008620 -0.000002408 -0.000004071 -0.000001059 0.000007296 0.000000450 0.000003483 0.000009562 0.000011121 -0.000010228 -0.000003022 0.000010207 0.000003132 0.000004254 0.000003958 0.000006609 0.000015049 0.000002598 0.000019824 0.000003417 -0.000008779 -0.000008514 0.000014518 0.000005338 -0.000000686 0.000018852 -0.000005099 0.000009876 0.000009103 -0.000002280 0.000010399 -0.000001653 0.000000705 -0.000001730 0.000000301 -0.000006187 0.000003904 0.000001091 0.000001435 -0.000000529 0.000000731 -0.000001349 0.000006727 -0.000007348 0.000009738 -0.000007802 0.000008757 0.000002620 -0.000000868 0.000001432 -0.000004482 -0.000003327 -0.000002061 -0.000003586 0.000005210 -0.000013402 -0.000003400 -0.000000223 -0.000007404 -0.000005583 -0.000000986 -0.000004070 0.000005602 -0.000019875 0.000000396 0.000011163 -0.000015382 -0.000005328 0.000019328 -0.000013070 0.000001092 352.32389999999975 AuxInfo=1/0/N:27,22,20,21,16,17,10,19,24,12,6,7,8,9,18,11,26,5,13,15,25,14,23,4,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:53SO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s3;s10;s11;s2s12;s14;s13;s13;s15;s15;s16;s17;s20s21;s1s18;s19;s4s23s24;s1s4;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000192442 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.32389999999975 0 1 AuxInfo=1/0/N:27,22,20,21,16,17,10,19,24,12,6,7,8,9,18,11,26,5,13,15,25,14,23,4,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:53SO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s3;s10;s11;s2s12;s14;s13;s13;s15;s15;s16;s17;s20s21;s1s18;s19;s4s23s24;s1s4;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8787.inp" -scrdir="/scratch/" chk=000192442-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 000192442 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 32 16 14 14 12 12 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 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000828 0.000122 0.090811 0.023721 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.657951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.0150728395 330 764 330 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26N2OS 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 0 352.32389999999975 AuxInfo=1/0/N:27,22,20,21,16,17,10,19,24,12,6,7,8,9,18,11,26,5,13,15,25,14,23,4,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:53SO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s3;s10;s11;s2s12;s14;s13;s13;s15;s15;s16;s17;s20s21;s1s18;s19;s4s23s24;s1s4;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4597161 0.0420729 0.0399911 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= 23871 NPrTT= 119960 LenC2= 16698 LenP2D= 50569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.09D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1472.79709897097 -1472.17072681341 0.626372157559 -1472.61977739756 -0.449050584151 -1470.81362779381 1.806149603752 -1473.26163781656 -2.448010022757 -1473.25066015811 0.010977658451 -1473.28328144209 -0.032621283975 -1473.31089202133 -0.027610579245 -1473.31174806986 -0.000856048526 -1473.31178642471 -0.000038354849 -1473.31182042697 -0.000034002266 -1473.31186946444 -0.000049037465 -1473.31187559534 -0.000006130899 -1473.31187358811 0.000002007232 -1473.31187615569 -0.000002567580 -1473.31187629011 -0.000000134420 -1473.31187629159 -0.000000001489 -1473.31187629180 -0.000000000202 -1473.31187629182 -0.000000000027 -1473.31187629190 -0.000000000077 -1473.31187629 20 1.466712419872e+03 -7.985042343340e+03 2.775002974337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 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= 580000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 6.78D+02 1.38D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.42D+02 2.82D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.27D+00 1.31D-01. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.21D-03 3.53D-03. 96 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 2.06D-07 5.06D-05. 9 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.69D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 8.11D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 744 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.260 3.063 254.437 -15.591 21.012 209.294 610.570 -4.863 516.566 -49.995 95.976 437.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7760.300S 2017-10-19T02:33:13.000+02:00 -88.12531 -18.75532 -14.02177 -13.98595 -9.99150 -9.98922 -9.96009 -9.95689 -9.93116 -9.92882 -9.92688 -9.92603 -9.92105 -9.91955 -9.91476 -9.91154 -9.90835 -9.90806 -9.90230 -9.90108 -9.90073 -9.90009 -9.89902 -9.89469 -9.88981 -9.88831 -9.88705 -7.72662 -5.74829 -5.74442 -5.73789 -0.95031 -0.90392 -0.84118 -0.79515 -0.77028 -0.74360 -0.74053 -0.72013 -0.69969 -0.68940 -0.67957 -0.67617 -0.66743 -0.65668 -0.62261 -0.59487 -0.57143 -0.56048 -0.55766 -0.54069 -0.52971 -0.52103 -0.51334 -0.49049 -0.48939 -0.45604 -0.45503 -0.44684 -0.43765 -0.42836 -0.41993 -0.41103 -0.40984 -0.40553 -0.40513 -0.39366 -0.39146 -0.38531 -0.38194 -0.37818 -0.37636 -0.37145 -0.37030 -0.36589 -0.35596 -0.34944 -0.34881 -0.34494 -0.33888 -0.33476 -0.32712 -0.31665 -0.31060 -0.30845 -0.30265 -0.29966 -0.29815 -0.29274 -0.29069 -0.28125 -0.27511 -0.26617 -0.26190 -0.24035 -0.23013 -0.22379 -0.22061 -0.21391 -0.20525 -0.16394 -0.10465 -0.05760 -0.05031 -0.03368 -0.03237 -0.02882 0.00542 0.03317 0.07587 0.07992 0.08562 0.09158 0.09273 0.09874 0.09935 0.10430 0.10877 0.11210 0.11798 0.11949 0.13273 0.13478 0.13599 0.13651 0.13945 0.14318 0.14379 0.14476 0.14699 0.15921 0.16043 0.16384 0.16417 0.16683 0.17092 0.17344 0.17907 0.17966 0.18554 0.18835 0.19168 0.19972 0.20381 0.20530 0.21036 0.21522 0.22228 0.22490 0.23237 0.23745 0.24114 0.24379 0.24459 0.24671 0.25712 0.25887 0.26325 0.26752 0.27291 0.27970 0.28408 0.29114 0.29240 0.29420 0.30134 0.30824 0.31049 0.31339 0.31637 0.32321 0.32752 0.33170 0.33932 0.34045 0.34384 0.34805 0.35200 0.35609 0.35830 0.36016 0.36814 0.37008 0.37199 0.37417 0.37861 0.38311 0.38776 0.39156 0.39863 0.40274 0.40623 0.40978 0.41271 0.41819 0.42433 0.42508 0.43126 0.43886 0.44203 0.44707 0.45062 0.46364 0.47353 0.47588 0.47907 0.48906 0.49351 0.49926 0.50311 0.50810 0.51187 0.51859 0.52630 0.53157 0.53815 0.54256 0.55071 0.56600 0.57567 0.57924 0.59449 0.60598 0.60735 0.61153 0.61341 0.61909 0.63520 0.64431 0.64692 0.66241 0.67384 0.69431 0.69534 0.70829 0.72244 0.74804 0.75554 0.77349 0.79152 0.80561 0.81968 0.83102 0.84804 0.85835 0.86750 0.87810 0.88854 0.89422 0.90453 0.90888 0.91816 0.93580 0.93867 0.94969 0.95055 0.96345 0.97880 0.98641 0.99769 0.99948 1.00993 1.01816 1.03499 1.04104 1.04313 1.05140 1.06398 1.06632 1.07349 1.07749 1.09429 1.11024 1.12870 1.13159 1.14862 1.16260 1.17012 1.17574 1.18609 1.19438 1.19919 1.21078 1.22735 1.26131 1.26570 1.28205 1.31704 1.33874 1.34974 1.38505 1.41000 1.43353 1.44959 1.49615 1.50742 1.55221 1.61894 1.67002 5.08288 5.11184 5.21186 7.47812 22.31250 22.34009 22.43052 22.49544 22.50477 22.54125 22.56014 22.56205 22.58266 22.59875 22.60333 22.61078 22.62771 22.64196 22.67123 22.68025 22.68456 22.69555 22.70526 22.70791 22.71988 22.77476 22.78314 31.52210 31.55662 41.54287 191.74637 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 S O N N C C 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 0.229221 -0.216389 -0.078742 -0.012473 0.022423 -0.460198 -0.453290 -0.386909 -0.387441 -0.431742 -0.477632 -0.553928 0.449053 0.105976 0.299433 -0.379546 -0.449681 -0.397815 -0.336891 -0.229697 -0.222185 -0.246836 -0.386120 -0.362519 0.357362 -0.101228 -0.734602 0.184314 0.196806 0.209275 0.206653 0.195371 0.233948 0.172652 0.168660 0.211641 0.216371 0.222673 0.220697 0.189410 0.233867 0.248732 0.265357 0.231146 0.294877 0.252390 0.223821 0.223266 0.226205 0.259871 0.246439 0.246097 0.261858 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 S O N N C C C C C C C C C C C C C C C C C C C C C C C 0.229221 -0.216389 -0.078742 -0.012473 0.206737 -0.054117 -0.051266 0.019691 -0.007140 0.007302 -0.067525 -0.071329 0.449053 0.105976 0.299433 -0.114189 -0.218535 -0.102938 -0.084501 -0.005876 0.001080 -0.020631 -0.386120 -0.102648 0.357362 -0.101228 0.019792 0.00000 -4.29577472e-01 -6.88733737e-01 -7.78513461e-01 4.03259617e+02 3.06304786e+00 2.54437089e+02 -1.55909107e+01 2.10122973e+01 2.09294185e+02 -15.4719 -3.3029 -0.0019 -0.0017 -0.0013 2.0015 8.8475 12.1667 23.3329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4860 11.9183 22.3883 30.4333 37.9938 49.9264 67.8234 73.3582 85.1255 99.4720 114.8405 140.4155 150.9918 177.7870 192.5429 197.7281 224.7543 229.1227 242.5911 270.1777 285.4083 316.9380 326.8552 342.5376 370.5483 382.1038 406.9124 427.1658 431.9637 447.2182 459.7331 487.3740 490.7270 495.3603 514.3284 516.7518 550.5938 564.8035 588.6467 605.3147 617.9952 626.1395 653.3621 695.4318 705.5154 737.0818 747.4101 759.3891 776.4927 790.4628 805.7970 808.3095 831.6734 845.4695 860.4332 860.9876 909.4505 924.9521 937.7683 964.7142 970.2217 971.5293 980.0138 983.2603 984.6548 989.9096 994.0027 998.9081 1014.7257 1026.4539 1030.3718 1032.8379 1035.5849 1072.8493 1077.2929 1093.0551 1105.9138 1114.3697 1120.6478 1132.1694 1137.8399 1142.0560 1161.5492 1169.4557 1177.6497 1180.6381 1195.9232 1211.7683 1214.4212 1235.8262 1251.2286 1264.1733 1269.1303 1279.3994 1281.5108 1291.0549 1306.8849 1311.6632 1318.7328 1335.2886 1340.6985 1353.6751 1359.6353 1365.7012 1368.0020 1380.3107 1394.4778 1394.7165 1419.2503 1433.0700 1439.8877 1447.8784 1449.3355 1453.6346 1455.3208 1455.6950 1457.7824 1465.5826 1469.7416 1477.9354 1482.9094 1539.5571 1563.1778 1583.6880 1594.0753 1614.7096 1616.6602 2811.4237 2820.0707 2841.4786 2926.5932 2958.6394 2973.1835 2977.3556 2983.0809 2987.3397 2991.7295 3008.8444 3018.2513 3033.9631 3039.2670 3040.1375 3050.1105 3072.3087 3111.2185 3118.3737 3122.0908 3135.1620 3146.7252 3153.9584 3160.8210 3160.9785 3175.8795 6.1290 5.5143 3.6968 6.1683 4.1369 3.4397 4.5760 3.9365 1.1375 4.1152 2.6557 4.2867 3.4604 3.8795 4.2362 5.5555 2.8158 2.7273 2.4014 4.5110 3.9023 2.4785 4.6529 1.9993 5.2048 4.4839 2.8554 2.1637 3.0884 3.6291 3.0277 5.0828 3.7795 3.6374 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