Gaussian 09 GINC-KIMIK2063 CBGUSER 000264893 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,13,14,15,16,17,18,9,10,12,7,5,6,3,4,8,11,2,1/E:(2,3)(4,5,6)(8,9)(12,13)/CRV:16.3,19.2/rA:56N2CCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s8;s7;s9;s10;s11;s11;s11;s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12013.inp" -scrdir="/scratch/" chk=000264893.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264893 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 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 8 53 3 4 5 6 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 11 13 30 31 14 32 33 15 16 17 18 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 51 52 54 55 56 1.2874 1.0169 1.5503 1.5589 1.5512 1.5566 1.5337 1.1053 1.1127 1.5124 1.1127 1.1114 1.5326 1.1088 1.109 1.5339 1.1074 1.1072 1.5351 1.1083 1.1068 1.5558 1.5276 1.1151 1.1075 1.5282 1.1071 1.1086 1.5376 1.5406 1.5366 1.5351 1.1073 1.1066 1.095 1.096 1.0961 1.0955 1.0954 1.0959 1.0957 1.0967 1.0953 1.0962 1.0956 1.0949 1.094 1.0955 1.1054 1.5274 1.1075 1.1074 1.0958 1.0953 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 8 3 3 3 4 4 5 2 2 2 7 7 20 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 12 12 28 1 1 4 5 5 5 13 13 30 6 6 6 14 14 32 8 8 8 15 15 16 7 7 7 18 18 34 9 9 9 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 11 11 11 45 45 46 11 11 11 48 48 49 12 12 12 19 19 51 18 18 18 54 54 55 1 2 2 2 2 2 2 3 3 3 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 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 53 4 5 6 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 4 11 11 13 30 31 30 31 31 14 32 33 32 33 33 15 16 17 16 17 17 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 54 55 56 55 56 56 119.2767 109.7206 108.7839 110.8139 110.9423 107.5645 109.0155 114.494 109.5455 108.6898 109.7144 109.2585 104.6735 118.7203 108.3076 107.4046 106.9449 109.2501 105.4584 115.1962 108.6177 108.7126 109.5037 109.3664 104.9449 114.722 108.7185 109.3762 109.2224 109.3019 105.0547 111.1566 109.8207 110.2366 109.7955 109.7648 105.9337 120.1294 124.1051 115.759 111.5943 109.7944 110.3116 109.3935 109.6358 105.9507 111.5613 110.2641 109.9144 109.5934 109.5594 105.7834 111.3306 110.3893 107.0055 108.0193 110.4515 109.6483 111.5338 109.8583 109.9441 109.8692 109.8846 105.5805 111.3115 111.5538 111.5253 107.5932 107.4423 107.1873 111.1464 111.7021 111.5362 107.4959 107.3806 107.352 111.1563 111.9371 111.4603 106.9295 107.3675 107.7468 110.8542 111.5703 112.4233 107.1652 106.519 108.0298 111.5922 111.6721 111.4511 107.5334 107.6534 106.6851 111.7387 109.8125 109.8532 109.6966 109.7126 105.8575 111.551 111.2322 111.5212 107.5056 107.3195 107.4899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 4 4 4 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 7 7 7 34 34 34 35 35 35 12 12 12 51 51 51 52 52 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 1 11 1 11 1 11 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 18 34 35 18 34 35 18 34 35 15 16 17 15 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 19 51 52 19 51 52 19 51 52 54 55 56 54 55 56 54 55 56 178.8881 -0.144 -172.7579 -49.04 64.7795 65.7102 -170.572 -56.7524 -54.1228 69.595 -176.5854 -69.6031 52.4938 165.9429 50.6248 172.7217 -73.8291 169.7732 -68.1299 45.3192 -177.9153 58.8653 -54.8022 61.3015 -61.9179 -175.5854 -56.9712 179.8094 66.1419 -56.4766 66.1189 -179.6839 63.4556 -173.9489 -59.7517 -176.171 -53.5754 60.6218 -173.4833 -51.7816 64.5704 62.8893 -175.409 -59.057 -51.3299 70.3717 -173.2763 38.3291 -142.5608 -84.449 94.661 161.8767 -19.0132 178.2564 -60.277 56.124 -58.9959 62.4707 178.8717 55.4915 176.9582 -66.6408 -178.4821 -56.4596 59.781 59.1947 -178.7828 -62.5422 -55.2351 66.7874 -176.972 -179.4518 58.4755 -57.3002 58.8319 -63.2408 -179.0165 -57.2315 -179.3042 64.9201 145.2641 25.3022 -93.9594 -33.8063 -153.7683 86.9702 179.3761 59.1821 -60.6412 57.6772 -62.5167 177.66 -58.1035 -178.2974 61.8793 -179.5583 60.3837 -59.7586 58.0333 -62.0247 177.8331 -57.6163 -177.6743 62.1834 -176.3572 64.1394 -56.6183 -55.0025 -174.5059 64.7365 64.9104 -54.593 -175.3506 178.2181 58.8643 -62.681 56.2813 -63.0724 175.3822 -64.1359 176.5103 54.965 -172.9758 66.6321 -52.5829 -51.6421 -172.0342 68.7509 67.2855 -53.1066 -172.3216 -179.9559 -57.9963 58.0357 -57.8896 64.0701 -179.8979 57.8582 179.8179 -64.1501 -60.0634 179.91 59.9235 177.9103 57.8837 -62.1028 62.0257 -58.0009 -177.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 336 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 56 56 56 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= 17766 NPrTT= 86415 LenC2= 15869 LenP2D= 48814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.26D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00226 0.00235 0.00271 0.00282 0.00288 0.00301 0.00309 0.00317 0.00340 0.00391 0.00395 0.00403 0.00440 0.00586 0.00780 0.01257 0.02301 0.03049 0.03206 0.03315 0.03396 0.03450 0.03471 0.03538 0.03579 0.03591 0.03904 0.04529 0.04623 0.04674 0.04726 0.04763 0.04795 0.04806 0.04831 0.04845 0.04948 0.05174 0.05242 0.05264 0.05268 0.05351 0.05462 0.05463 0.05473 0.05477 0.05555 0.05559 0.05565 0.05577 0.05588 0.05612 0.06013 0.06566 0.08211 0.08250 0.08279 0.08414 0.08445 0.09000 0.09023 0.09080 0.10549 0.11977 0.12071 0.12128 0.12258 0.12291 0.12489 0.12690 0.12749 0.12987 0.14915 0.15264 0.15377 0.15708 0.15754 0.15929 0.15980 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16014 0.16020 0.16063 0.16101 0.16666 0.16993 0.21524 0.21863 0.21881 0.21896 0.21915 0.22112 0.22345 0.22689 0.23832 0.26043 0.26660 0.26839 0.27417 0.27696 0.28189 0.28653 0.28812 0.28948 0.28985 0.29044 0.29099 0.29424 0.29583 0.29640 0.29666 0.31352 0.31784 0.32142 0.32314 0.32507 0.32616 0.32738 0.32752 0.32803 0.32807 0.32855 0.32874 0.32882 0.32889 0.32901 0.32936 0.32973 0.32982 0.33070 0.33253 0.33566 0.33927 0.34112 0.34121 0.34132 0.34136 0.34142 0.34153 0.34160 0.34172 0.34189 0.34195 0.34200 0.34218 0.34228 0.34276 0.34617 0.34827 0.36741 0.44557 0.68948 RFO step: Lambda=-1.01546251D-07. 1 2 3 0.00153105 0.00000130 0.00000000 0.00000074 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.47529 1.96847 2.96103 2.96042 2.95822 2.96546 2.92231 2.09988 2.08909 2.89229 2.09839 2.09517 2.92324 2.09022 2.09697 2.92397 2.09627 2.09813 2.92254 2.09478 2.09677 2.95745 2.91997 2.09353 2.09438 2.91989 2.09437 2.09250 2.94292 2.93003 2.94730 2.92093 2.09763 2.09922 2.09031 2.09095 2.09129 2.08971 2.09161 2.09131 2.09026 2.08558 2.08961 2.08814 2.09059 2.09152 2.09064 2.08893 2.08711 2.91822 2.09650 2.09674 2.09125 2.08980 2.09107 1.96876 1.90079 1.90657 1.93560 1.95139 1.87565 1.89406 2.03799 1.89713 1.86969 1.88780 1.90843 1.85459 2.10187 1.87849 1.89877 1.85197 1.88549 1.82855 2.03993 1.88376 1.88733 1.89286 1.88418 1.86911 2.04584 1.88933 1.89970 1.88994 1.88368 1.84537 1.95604 1.92213 1.93092 1.89712 1.89677 1.85787 2.08873 2.17020 2.02402 1.95086 1.91594 1.93093 1.90016 1.90283 1.86068 1.95358 1.92429 1.91871 1.90160 1.90596 1.85707 1.92244 1.94293 1.90615 1.89365 1.90791 1.89021 1.97945 1.90630 1.90788 1.90783 1.90554 1.85254 1.94947 1.93340 1.93630 1.88412 1.88153 1.87627 1.94801 1.93742 1.93573 1.88219 1.88172 1.87593 1.91472 1.95381 1.94022 1.87886 1.88544 1.88847 1.91393 1.95017 1.95585 1.87915 1.86882 1.89255 1.91457 1.93887 1.95486 1.88684 1.87898 1.88746 1.97334 1.90464 1.90507 1.91149 1.91183 1.85363 1.93678 1.94789 1.93609 1.88140 1.87727 1.88160 3.11117 -0.00609 -3.03383 -0.89343 1.10377 1.11356 -3.02922 -1.03203 -0.97326 1.16714 -3.11885 -1.22362 0.89909 2.87123 0.88489 3.00760 -1.30344 2.96157 -1.19891 0.77323 3.00802 0.87034 -1.14612 0.90287 -1.23481 3.03192 -1.16287 2.98264 0.96618 -0.96915 1.17340 -3.11190 1.10663 -3.03399 -1.03611 -3.06345 -0.92089 1.07699 -3.12824 -1.01404 1.03503 1.00971 3.12391 -1.11020 -1.00280 1.11140 -3.12271 0.28219 -2.88175 -1.85340 1.26585 2.47671 -0.68723 3.12685 -1.04600 1.00275 -1.02339 1.08695 3.13570 0.99615 3.10649 -1.12795 3.13937 -1.02408 1.01796 0.99713 3.11687 -1.12428 -0.99288 1.12687 -3.11428 -3.13512 1.01556 -1.00441 1.01951 -1.11300 -3.13296 -0.99571 -3.12821 1.13501 2.26543 0.16410 -1.92223 -0.85264 -2.95397 1.24288 3.12722 1.02619 -1.05623 1.00773 -1.09330 3.10747 -1.01576 -3.11679 1.08398 -3.13795 1.04489 -1.03936 1.01247 -1.08788 3.11105 -1.00922 -3.10957 1.08936 -3.11063 1.08790 -1.02638 -0.97987 -3.06452 1.10438 1.07810 -1.00655 -3.12084 3.10932 1.02713 -1.10100 0.99111 -1.09108 3.06398 -1.07809 3.12291 0.99478 3.12798 1.04294 -1.06983 -1.05077 -3.13581 1.03461 1.00935 -1.07569 3.09473 -3.14097 -1.00913 1.00964 -1.00931 1.12253 3.14130 1.01020 -3.14116 -1.12238 -1.04611 3.13826 1.03965 3.10908 1.01026 -1.08835 1.08268 -1.01614 -3.11475 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 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0.00010 0.00009 0.00010 0.00010 0.00009 0.00008 0.00008 0.00008 0.00014 0.00014 0.00016 -0.00006 -0.00006 -0.00004 0.00010 0.00010 0.00010 0.00008 0.00008 0.00007 0.00009 0.00008 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00016 0.00016 0.00016 0.00019 0.00020 0.00019 0.00011 0.00011 0.00011 -0.00004 -0.00003 -0.00004 -0.00008 -0.00007 -0.00008 -0.00001 0.00000 -0.00001 -0.00010 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 -0.00012 -0.00011 -0.00012 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00012 -0.00002 -0.00001 0.00004 -0.00011 0.00003 -0.00007 -0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00009 0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00008 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 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-0.00007 -0.00007 0.00014 -0.00006 0.00006 0.00000 -0.00003 0.00014 -0.00006 0.00005 -0.00003 -0.00007 -0.00007 -0.00014 0.00024 0.00002 -0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00008 -0.00028 0.00003 -0.00006 0.00012 0.00012 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00007 -0.00001 0.00003 0.00006 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00013 0.00006 -0.00007 -0.00002 -0.00011 -0.00003 -0.00020 0.00012 0.00020 -0.00012 0.00004 0.00018 0.00005 -0.00001 -0.00004 -0.00014 -0.00005 -0.00005 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00078 -0.00052 0.00093 0.00083 0.00078 0.00104 0.00095 0.00089 0.00076 0.00066 0.00061 0.00029 -0.00007 -0.00007 0.00034 -0.00001 -0.00001 0.00061 0.00025 0.00025 0.00068 0.00063 0.00073 0.00079 0.00074 0.00084 0.00066 0.00061 0.00071 0.00036 0.00017 0.00021 0.00011 -0.00008 -0.00004 0.00013 -0.00006 -0.00002 0.00071 0.00084 0.00081 0.00076 0.00090 0.00087 0.00081 0.00095 0.00091 -0.00032 0.00087 -0.00007 0.00113 -0.00034 0.00085 -0.00134 -0.00133 -0.00133 -0.00122 -0.00121 -0.00121 -0.00149 -0.00148 -0.00148 -0.00032 -0.00032 -0.00033 -0.00013 -0.00014 -0.00014 -0.00013 -0.00013 -0.00014 -0.00016 -0.00016 -0.00015 -0.00035 -0.00035 -0.00034 -0.00028 -0.00028 -0.00027 0.00205 0.00226 0.00227 0.00080 0.00101 0.00101 -0.00079 -0.00077 -0.00077 -0.00080 -0.00077 -0.00077 -0.00075 -0.00073 -0.00072 0.00025 0.00027 0.00025 0.00026 0.00028 0.00026 0.00023 0.00025 0.00022 0.00032 0.00032 0.00033 -0.00002 -0.00002 -0.00001 0.00016 0.00016 0.00017 0.00005 -0.00005 -0.00004 0.00016 0.00006 0.00007 -0.00001 -0.00011 -0.00010 -0.00063 -0.00073 -0.00069 -0.00044 -0.00053 -0.00050 -0.00038 -0.00048 -0.00044 -0.00073 -0.00074 -0.00072 -0.00075 -0.00075 -0.00074 -0.00074 -0.00074 -0.00073 -0.00053 -0.00055 -0.00055 -0.00051 -0.00053 -0.00053 -0.00053 -0.00055 -0.00055 2.47530 1.96846 2.96099 2.96051 2.95820 2.96533 2.92227 2.09986 2.08913 2.89219 2.09841 2.09511 2.92320 2.09023 2.09699 2.92394 2.09626 2.09811 2.92256 2.09478 2.09678 2.95741 2.91998 2.09352 2.09435 2.91989 2.09434 2.09252 2.94283 2.93000 2.94726 2.92093 2.09762 2.09921 2.09027 2.09091 2.09126 2.08968 2.09158 2.09128 2.09023 2.08560 2.08960 2.08811 2.09053 2.09152 2.09060 2.08890 2.08707 2.91821 2.09649 2.09673 2.09122 2.08977 2.09104 1.96870 1.90068 1.90673 1.93538 1.95127 1.87567 1.89432 2.03791 1.89716 1.86973 1.88775 1.90857 1.85451 2.10179 1.87848 1.89846 1.85175 1.88599 1.82868 2.04005 1.88382 1.88743 1.89279 1.88409 1.86895 2.04577 1.88926 1.89984 1.88988 1.88374 1.84537 1.95601 1.92227 1.93086 1.89717 1.89674 1.85780 2.08866 2.17006 2.02425 1.95087 1.91592 1.93097 1.90017 1.90278 1.86066 1.95358 1.92428 1.91868 1.90160 1.90597 1.85709 1.92253 1.94265 1.90618 1.89358 1.90803 1.89034 1.97947 1.90628 1.90788 1.90783 1.90554 1.85255 1.94952 1.93334 1.93624 1.88410 1.88156 1.87633 1.94799 1.93743 1.93577 1.88218 1.88169 1.87592 1.91471 1.95394 1.94029 1.87879 1.88542 1.88835 1.91390 1.94998 1.95597 1.87935 1.86871 1.89259 1.91475 1.93892 1.95484 1.88680 1.87884 1.88741 1.97329 1.90464 1.90509 1.91151 1.91183 1.85363 1.93677 1.94791 1.93609 1.88140 1.87726 1.88159 3.11195 -0.00661 -3.03290 -0.89259 1.10454 1.11460 -3.02828 -1.03114 -0.97251 1.16780 -3.11825 -1.22333 0.89902 2.87117 0.88524 3.00759 -1.30345 2.96217 -1.19866 0.77349 3.00869 0.87097 -1.14539 0.90365 -1.23407 3.03276 -1.16221 2.98325 0.96689 -0.96879 1.17358 -3.11169 1.10674 -3.03407 -1.03615 -3.06332 -0.92095 1.07697 -3.12754 -1.01320 1.03584 1.01047 3.12481 -1.10934 -1.00200 1.11234 -3.12180 0.28187 -2.88088 -1.85346 1.26697 2.47637 -0.68638 3.12550 -1.04733 1.00142 -1.02461 1.08575 3.13449 0.99466 3.10501 -1.12943 3.13904 -1.02440 1.01764 0.99699 3.11673 -1.12441 -0.99301 1.12674 -3.11441 -3.13528 1.01540 -1.00455 1.01916 -1.11335 -3.13330 -0.99598 -3.12849 1.13474 2.26748 0.16637 -1.91996 -0.85185 -2.95297 1.24389 3.12642 1.02542 -1.05700 1.00693 -1.09407 3.10670 -1.01651 -3.11752 1.08325 -3.13770 1.04516 -1.03912 1.01273 -1.08760 3.11131 -1.00899 -3.10933 1.08959 -3.11032 1.08822 -1.02606 -0.97989 -3.06454 1.10437 1.07825 -1.00639 -3.12067 3.10937 1.02708 -1.10104 0.99127 -1.09102 3.06405 -1.07810 3.12280 0.99468 3.12735 1.04221 -1.07052 -1.05121 -3.13635 1.03411 1.00897 -1.07617 3.09429 3.14149 -1.00987 1.00892 -1.01006 1.12177 3.14056 1.00946 3.14129 -1.12311 -1.04664 3.13771 1.03909 3.10857 1.00973 -1.08888 1.08215 -1.01668 -3.11530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.006631 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.601902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 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 8 53 3 4 5 6 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 11 13 30 31 14 32 33 15 16 17 18 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 51 52 54 55 56 1.3099 1.0417 1.5669 1.5666 1.5654 1.5693 1.5464 1.1112 1.1055 1.5305 1.1104 1.1087 1.5469 1.1061 1.1097 1.5473 1.1093 1.1103 1.5465 1.1085 1.1096 1.565 1.5452 1.1079 1.1083 1.5451 1.1083 1.1073 1.5573 1.5505 1.5596 1.5457 1.11 1.1109 1.1061 1.1065 1.1067 1.1058 1.1068 1.1067 1.1061 1.1036 1.1058 1.105 1.1063 1.1068 1.1063 1.1054 1.1045 1.5443 1.1094 1.1095 1.1066 1.1059 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 8 3 3 3 4 4 5 2 2 2 7 7 20 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 12 12 28 1 1 4 5 5 5 13 13 30 6 6 6 14 14 32 8 8 8 15 15 16 7 7 7 18 18 34 9 9 9 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 11 11 11 45 45 46 11 11 11 48 48 49 12 12 12 19 19 51 18 18 18 54 54 55 1 2 2 2 2 2 2 3 3 3 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 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 53 4 5 6 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 4 11 11 13 30 31 30 31 31 14 32 33 32 33 33 15 16 17 16 17 17 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 54 55 56 55 56 56 112.8017 108.9075 109.2383 110.9018 111.8063 107.4666 108.5214 116.768 108.6976 107.1253 108.1628 109.3452 106.26 120.428 107.6297 108.7913 106.1099 108.0306 104.768 116.8792 107.9313 108.1361 108.453 107.9553 107.092 117.2178 108.2504 108.8448 108.2858 107.9269 105.7322 112.0727 110.1297 110.6334 108.697 108.6769 106.448 119.6755 124.3434 115.9676 111.776 109.7751 110.6339 108.8709 109.024 106.6094 111.9319 110.2538 109.9338 108.9534 109.2033 106.4023 110.1477 111.3219 109.2142 108.4981 109.3153 108.3012 113.4144 109.2231 109.3138 109.3104 109.1794 106.1429 111.6964 110.7754 110.9421 107.9519 107.8039 107.5022 111.6127 111.0059 110.9089 107.8417 107.8143 107.483 109.7053 111.9451 111.1665 107.6506 108.0278 108.2011 109.6603 111.7367 112.062 107.6675 107.0756 108.4354 109.6968 111.0889 112.0051 108.108 107.6577 108.1434 113.0639 109.1277 109.1522 109.5202 109.5397 106.2051 110.9691 111.606 110.9297 107.7962 107.5598 107.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 4 4 4 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 7 7 7 34 34 34 35 35 35 12 12 12 51 51 51 52 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 1 11 1 11 1 11 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 18 34 35 18 34 35 18 34 35 15 16 17 15 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 19 51 52 19 51 52 19 51 52 54 55 56 54 55 56 54 55 178.257 -0.3486 -173.8258 -51.1895 63.2411 63.8021 -173.5616 -59.131 -55.7638 66.8724 -178.697 -70.1081 51.5142 164.5096 50.7007 172.323 -74.6816 169.6852 -68.6925 44.3029 172.3467 49.8669 -65.6676 51.7304 -70.7494 173.7161 -66.6275 170.8926 55.3582 -55.5284 67.2311 -178.2987 63.4054 -173.835 -59.3648 -175.5229 -52.7633 61.7069 -179.2351 -58.1003 59.303 57.8519 178.9866 -63.61 -57.4564 63.6783 -178.9183 16.1684 -165.1122 -106.1918 72.5277 141.9049 -39.3756 179.1551 -59.9314 57.4532 -58.6358 62.2777 179.6623 57.0752 177.9887 -64.6266 179.8724 -58.6752 58.325 57.1311 178.5835 -64.4163 -56.8876 64.5648 -178.435 -179.6293 58.1871 -57.5482 58.4135 -63.7701 -179.5053 -57.0499 -179.2335 65.0312 129.7996 9.4023 -110.1358 -48.8529 -169.2502 71.2117 179.1762 58.7963 -60.5177 57.7386 -62.6413 178.0446 -58.1988 -178.5787 62.1072 -179.7912 59.8678 -59.5511 58.0102 -62.3308 178.2503 -57.8242 -178.1653 62.4158 -178.2261 62.3322 -58.8073 -56.1426 -175.5842 63.2762 61.7704 -57.6713 -178.8109 178.1508 58.8502 -63.0825 56.7863 -62.5143 175.553 -61.7699 178.9295 56.9968 179.2201 59.756 -61.2966 -60.2046 -179.6688 59.2786 57.8317 -61.6325 177.3149 180.0359 -57.819 57.8483 -57.8291 64.316 179.9833 57.88 180.0251 -64.3076 -59.9375 179.8089 59.5673 178.1374 57.8839 -62.3578 62.0331 -58.2205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 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0.01198 -0.02869 0.21921 0.13548 -0.01392 0.06643 0.02801 0.03809 -0.02568 0.00741 0.01007 0.01019 -0.00175 0.00206 0.00872 0.00618 -0.00166 0.00228 -0.00527 0.00063 0.00137 -0.00121 -0.00266 0.00216 -0.00047 0.00023 0.00039 0.00041 0.00003 0.00009 0.00000 0.00011 0.00014 0.00000 0.00000 0.00003 0.00008 0.00017 0.00014 0.00002 0.00008 0.00003 -0.00043 0.00012 0.00014 0.00374 0.00028 -0.00069 -0.00145 -0.00002 0.00278 0.00026 0.00271 0.00799 0.00624 0.00003 0.00329 0.00077 0.01355 0.01107 0.01137 -0.01031 -0.01659 0.02120 -0.00018 0.00474 -0.00088 -0.00491 0.02177 -0.02254 0.00881 -0.02787 -0.02374 -0.00770 -0.01888 0.05289 0.00796 0.04472 0.01076 -0.03419 -0.01486 -0.00046 0.01143 0.02944 -0.02560 0.03949 -0.05729 -0.06314 -0.04057 -0.03037 0.02675 -0.04824 -0.00015 -0.03428 -0.10627 -0.04088 -0.02618 -0.05742 -0.07145 -0.00471 0.00039 -0.01064 0.01440 -0.00182 -0.00507 0.01293 0.01527 0.09576 0.05051 -0.50534 -0.19516 0.11461 -0.22327 0.31687 -0.32135 0.25524 -0.06986 -0.01122 0.26028 0.11285 0.09842 0.01900 0.04712 0.02205 0.05162 0.21250 -0.20018 0.14878 0.29617 0.20229 0.24982 -0.45901 0.20498 -0.68218 0.49660 -0.93510 -0.54145 -1.13897 -0.17156 -0.22327 -0.00981 0.23900 -0.20605 0.22507 -0.12000 0.30348 0.30744 -0.85144 -0.12645 0.56155 -0.16297 -0.19659 -0.58221 0.09401 -0.04227 0.10726 -0.08936 0.16446 0.22936 -0.27301 0.34387 -0.05505 -0.06793 -0.02583 -0.00806 0.05899 -0.01548 -0.07389 0.03383 -0.20004 -0.11839 -0.13001 -0.06034 -0.17018 0.03255 0.11687 -0.06361 -0.19397 -0.03266 0.04970 0.03489 0.25565 0.06149 0.57954 -0.30839 0.18437 0.15539 -0.30054 0.03772 -0.03995 -0.01309 0.02504 0.02151 0.05419 0.60237 0.14275 -0.59432 0.40352 -0.04878 -0.45140 0.09247 0.00730 0.31503 -0.00802 -0.29567 0.04940 0.00960 0.11409 -0.01428 0.23069 -0.07307 0.14789 -0.06643 -0.21327 -0.08422 0.18369 0.15292 0.82589 -0.08789 -0.11860 -0.55386 0.01320 -0.73697 0.62905 -0.25041 -0.47701 0.30021 0.41806 0.48714 -0.09899 0.09650 0.78094 -0.45511 -0.04037 -0.30746 0.26886 -0.05875 -0.37155 0.31318 -0.50467 -1.04591 -0.79429 0.96267 -1.05352 -0.18760 -0.05309 0.13970 -0.09511 0.25833 0.11233 -0.15899 0.06223 0.18614 0.17050 0.14501 0.06376 -0.05193 -0.11707 0.10431 0.03077 -0.18117 -0.05396 0.05202 -0.21762 0.01162 0.16709 -0.17034 -0.12404 -0.07078 -0.12299 -0.01365 -0.02070 -0.02213 -0.02789 -0.04436 -0.04568 0.00958 -0.01785 -0.08766 -0.06754 0.01965 -0.02994 0.08451 -0.02465 0.01214 -0.00005 0.01052 -0.01697 0.00115 0.00140 -0.00163 -0.00150 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.3871 -0.4150 0.1908 2.4304 -119.2171 -124.5473 -124.4442 3.9194 1.9767 -0.9089 3.5191 -1.8111 -1.7080 3.9194 1.9767 -0.9089 56.5632 18.3034 -7.9866 17.5190 3.6978 -2.3074 1.8923 0.5331 -10.9271 2.4788 -6703.4366 -2205.3009 -1687.9308 28.2153 46.5581 -29.0106 10.9782 23.4447 8.5741 -1490.6612 -1393.2294 -653.0623 3.5922 7.3084 -12.7702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,13,14,15,16,17,18,9,10,12,7,5,6,3,4,8,11,2,1/E:(2,3)(4,5,6)(8,9)(12,13)/CRV:16.3,19.2/rA:56N2CCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s8;s7;s9;s10;s11;s11;s11;s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3834537 0.1745335 0.1656439 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= 251 252 253 253 254 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 17766 NPrTT= 86415 LenC2= 15767 LenP2D= 48255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.32D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 252 253 253 255 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -761.138936920083 -761.324264724936 -0.185327804852 -761.722576379165 -0.398311654229 -761.718459802133 0.004116577032 -761.747958876055 -0.029499073922 -761.748390308652 -0.000431432597 -761.748403200602 -0.000012891950 -761.748638744816 -0.000235544214 -761.748641983161 -0.000003238345 -761.748641435830 0.000000547331 -761.748642415195 -0.000000979365 -761.748642522832 -0.000000107637 -761.748642523221 -0.000000000389 -761.748642523328 -0.000000000106 -761.748642523367 -0.000000000039 -761.748642523 15 7.581298858057e+02 -4.947950354308e+03 1.837228266001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230918 IEndB= 230918 NGot= 402653184 MDV= 402508867 LenX= 402508867 LenY= 402438730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39162181e-01 -1.63278661e-01 7.50550406e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030325286 0.004347731 -0.002152102 -0.000378860 0.003647971 0.000603011 0.000032198 0.007247343 -0.002212102 -0.002030424 -0.009581518 -0.002021468 -0.000309600 0.004399476 0.000616565 -0.000252656 0.002212226 -0.000945388 0.001671581 0.000545778 0.002754451 0.017429609 -0.007675660 0.003614212 0.002441825 -0.003799801 0.001629972 -0.001430764 0.001705537 0.001874200 -0.000593940 0.006095218 0.005137521 -0.000933373 -0.003856050 -0.004055293 0.002956771 -0.001551894 -0.002479987 -0.001425388 -0.001983875 0.004105077 0.001149310 -0.005060149 0.000484390 0.001980993 0.000879748 0.000059278 0.000388807 -0.005369207 -0.006697361 -0.000779332 0.000712068 0.000433367 -0.005393334 0.000219392 -0.001588833 -0.001346324 -0.001494601 0.002891288 0.001119083 -0.005671380 -0.000349063 0.001142596 0.000491887 -0.001773172 -0.002921221 0.003450019 0.001423022 0.001027913 -0.000530156 0.000592908 0.001750073 -0.002904921 -0.000948341 -0.001448253 -0.000396528 -0.000027356 0.001240685 -0.001176433 0.002490969 -0.002349960 0.001648410 0.000660953 -0.002676297 -0.000564684 0.000807465 -0.009944165 -0.003983272 -0.005599974 -0.000088875 0.000584333 -0.002009502 0.000494296 -0.001219002 0.000054798 0.000365366 -0.000777094 -0.000615502 0.000529733 0.000985962 -0.001540356 -0.000541562 -0.001265338 0.002193979 0.005160769 -0.003644250 -0.004221715 0.001655309 0.006839458 0.000106627 -0.006225176 -0.001128921 -0.002427575 -0.001675326 -0.002971177 0.006367162 0.006023979 -0.003228126 -0.002609489 -0.005302566 -0.000684087 -0.004473066 0.006846198 0.001798385 -0.000934980 0.000681944 -0.004070148 -0.000405880 -0.002767788 0.000801556 0.006336199 0.006059679 -0.001675145 -0.000947970 -0.003141298 0.001004416 0.005951698 -0.001965463 0.005637485 -0.004357453 0.008262312 -0.001183052 0.001436026 -0.002210771 0.005995191 -0.003048601 0.006157362 0.002301668 0.002904938 0.001133130 0.000421130 -0.001055172 0.000410266 -0.001225489 0.000956196 0.014933360 0.009927291 0.000470489 -0.000030083 -0.000815557 0.006917355 -0.007087517 -0.000461152 -0.002413455 0.002530454 0.006048986 -0.001962959 0.030325286 0.004451803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.765222952535 -761.765238534976 -0.000015582441 -761.765238432819 0.000000102158 -761.765238560652 -0.000000127833 -761.765238568083 -0.000000007431 -761.765238568581 -0.000000000498 -761.765238568601 -0.000000000020 -761.765238569 7 7.573615275364e+02 -4.897004510524e+03 1.812240608456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230918 IEndB= 230918 NGot= 402653184 MDV= 402508867 LenX= 402508867 LenY= 402438730 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973836 -9.944575 -9.925874 -9.896552 -9.891715 -9.891239 -9.890323 -9.889097 -9.882329 -9.878357 -9.876944 -9.876081 -9.875490 -9.873681 -9.871509 -9.871109 -9.870924 -9.864186 -9.862372 -0.823261 -0.739048 -0.734439 -0.704496 -0.689741 -0.674031 -0.655996 -0.631057 -0.622848 -0.612489 -0.591698 -0.586710 -0.546965 -0.527859 -0.520577 -0.506737 -0.499827 -0.478094 -0.453735 -0.430555 -0.413010 -0.404286 -0.403031 -0.396235 -0.395306 -0.381791 -0.381022 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15969 0.83040 0.88011 0.77566 1.16240 0.94250 0.85050 0.32644 0.03889 0.32687 1.17437 0.81384 0.71900 0.53979 0.85143 0.86012 0.85802 -0.10355 -0.11714 -0.13193 1.17426 0.81408 0.71786 0.68016 0.85760 0.92331 0.89063 0.04878 0.22709 0.18641 1.17424 0.81398 0.71823 0.71912 0.89675 0.88248 0.90612 0.11628 0.13801 0.21382 1.17427 0.81408 0.71883 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15985 0.83026 0.88889 0.81713 1.10485 0.92558 0.87550 0.31107 0.08255 0.32347 1.17441 0.81384 0.71844 0.55516 0.84178 0.85229 0.85666 -0.09303 -0.11893 -0.10651 1.17429 0.81409 0.71757 0.68920 0.85459 0.91894 0.88650 0.05811 0.21670 0.17217 1.17426 0.81399 0.71753 0.73021 0.88957 0.87765 0.90931 0.14363 0.15539 0.20305 1.17429 0.81412 0.71947 0.67875 0.87980 0.92440 0.85497 0.12767 0.19315 0.07838 1.17432 0.81410 0.72033 0.67601 0.91248 0.86999 0.86755 0.20868 0.11001 0.11988 1.17429 0.81417 0.72115 0.63279 0.86667 0.89148 0.89924 0.06651 0.16071 0.18566 1.17463 0.81378 0.76898 0.43870 0.87426 0.88326 0.71679 0.08363 -0.01898 0.19031 1.17428 0.81419 0.72130 0.63005 0.89216 0.90337 0.85966 0.16126 0.19031 0.06310 1.17428 0.81425 0.72212 0.62117 0.91346 0.86406 0.87841 0.20367 0.07277 0.13838 1.17440 0.81394 0.72249 0.51881 0.84919 0.85796 0.85145 0.04413 -0.04479 0.00150 1.17432 0.81421 0.72379 0.61890 0.86072 0.89411 0.89377 0.03956 0.16570 0.16759 1.17427 0.81434 0.72415 0.69155 0.91400 0.91261 0.87043 0.23053 0.22723 0.14658 1.17427 0.81434 0.72389 0.69263 0.91292 0.86906 0.91551 0.22705 0.14363 0.22780 1.17427 0.81426 0.72444 0.71281 0.92078 0.91493 0.86479 0.22923 0.22429 0.14623 1.17426 0.81425 0.72186 0.72223 0.91137 0.87497 0.91757 0.26085 0.14781 0.22677 1.17427 0.81427 0.72469 0.70650 0.89501 0.90458 0.89739 0.19872 0.19985 0.18911 1.17431 0.81427 0.72423 0.60761 0.85885 0.89199 0.89752 0.07227 0.14952 0.16942 1.17427 0.81436 0.72508 0.68363 0.89744 0.89609 0.90425 0.19522 0.19668 0.21224 0.51582 0.31227 0.50893 0.22505 0.51027 0.25716 0.51412 0.26286 0.50997 0.25346 0.51517 0.30729 0.51515 0.28534 0.51525 0.30015 0.51560 0.27878 0.51620 0.29074 0.51876 0.26537 0.51654 0.28050 0.51721 0.27557 0.51589 0.26901 0.51339 0.29476 0.51367 0.30391 0.51176 0.27766 0.51075 0.27606 0.51100 0.28075 0.51150 0.27376 0.51093 0.28209 0.51085 0.27858 0.51032 0.27837 0.51366 0.25292 0.51052 0.26736 0.51042 0.26406 0.50964 0.26345 0.51063 0.27430 0.50993 0.27603 0.51064 0.26671 0.51246 0.27227 0.51426 0.29063 0.51434 0.29324 0.50665 0.26107 0.51109 0.28003 0.51153 0.27535 0.51099 0.27845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.319161 0.505903 -0.502154 -0.614584 -0.445009 -0.473338 -0.412674 0.074641 -0.409690 -0.402581 0.210909 -0.352666 -0.705665 -0.701100 -0.726023 -0.771950 -0.704403 -0.360005 -0.699243 0.171908 0.266015 0.232568 0.223022 0.236571 0.177543 0.199509 0.184602 0.205614 0.193060 0.215866 0.202959 0.207222 0.215102 0.191844 0.182417 0.210579 0.213188 0.208255 0.214739 0.206974 0.210575 0.211307 0.233420 0.222120 0.225520 0.226913 0.215070 0.214032 0.222653 0.215269 0.195106 0.192416 0.232279 0.208880 0.213119 0.210560 0.00000 9.85086724e-01 -1.35350712e-01 4.11248638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5038 -0.3440 1.0453 2.7350 -117.3772 -124.8286 -125.0906 3.9427 2.8491 0.3329 5.0549 -2.3965 -2.6585 3.9427 2.8491 0.3329 58.1751 16.6943 5.2436 16.7185 8.0420 2.8800 3.5367 2.2907 -3.1574 3.1464 -6751.0562 -2290.4177 -1936.2250 26.9797 125.6968 -46.8884 -40.5650 59.1866 -41.3432 -1509.9657 -1443.0285 -696.3224 -20.9164 24.2972 -9.2888 0 -761.7652386 8.021E-9 1.563E-5 3.7582279,-1.7817143,-1.9765136,2.931278,2.1182044,0.2474748 C01 [X(C18H37N1)] 0.9850867 -0.1353507 0.4112486 @ -0.000006749 -0.000004844 -0.000017896 -0.000049796 -0.000046604 -0.000034563 0.000008818 -0.000023116 0.000021583 0.000050370 0.000024265 -0.000027581 0.000033048 -0.000008886 0.000035816 0.000001970 0.000033922 0.000025909 0.000023664 0.000002683 -0.000009803 -0.000021757 0.000026638 0.000112440 0.000006206 0.000016639 0.000000718 0.000007757 0.000009994 0.000003240 0.000021423 -0.000016874 -0.000023830 -0.000009412 0.000008833 0.000007756 0.000002605 -0.000007192 -0.000023135 -0.000002415 -0.000006671 -0.000000278 0.000001911 0.000008057 -0.000021509 -0.000021600 0.000012610 -0.000001395 -0.000000037 0.000012443 0.000004449 -0.000001278 -0.000003288 -0.000000325 -0.000003226 0.000001288 0.000007841 0.000003738 -0.000001273 -0.000007528 0.000012634 0.000008906 0.000004676 -0.000013657 0.000017856 -0.000004594 -0.000032952 -0.000024513 -0.000007763 0.000006919 0.000005684 -0.000014799 -0.000007048 0.000005144 -0.000015866 -0.000001093 0.000004996 0.000004397 -0.000007405 -0.000002485 0.000009009 -0.000006860 -0.000010657 0.000003908 -0.000001824 -0.000008552 0.000006631 -0.000013907 -0.000009392 -0.000015709 0.000000793 0.000008427 -0.000003298 0.000003106 0.000002490 -0.000005432 -0.000004263 0.000008606 0.000002361 0.000002967 -0.000003409 -0.000003862 -0.000000181 0.000002346 0.000000613 -0.000007040 0.000004471 0.000004996 -0.000002256 -0.000007723 0.000007241 -0.000002567 -0.000009845 0.000004265 0.000000450 0.000004113 -0.000000504 -0.000001517 0.000000223 0.000005374 0.000002366 -0.000001520 0.000005289 0.000002452 -0.000002273 -0.000001686 0.000005196 0.000001022 0.000009526 -0.000004831 -0.000002659 0.000001860 -0.000002829 -0.000010585 -0.000013207 -0.000009173 -0.000010170 -0.000008913 0.000001605 0.000001389 -0.000007942 -0.000007054 -0.000005970 -0.000016175 0.000002914 -0.000004288 -0.000003835 0.000015070 0.000003514 0.000000097 -0.000001608 -0.000000701 0.000003918 0.000002217 0.000002045 0.000002696 0.000017808 -0.000008764 -0.000010301 0.000000287 0.000000281 -0.000001877 0.000004834 0.000004703 0.000002832 0.000001206 -0.000001335 0.000004164 230.19929999999988 AuxInfo=1/0/N:19,13,14,15,16,17,18,9,10,12,7,5,6,3,4,8,11,2,1/E:(2,3)(4,5,6)(8,9)(12,13)/CRV:16.3,19.2/rA:56N2CCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s8;s7;s9;s10;s11;s11;s11;s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000264893 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H37N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,13,14,15,16,17,18,9,10,12,7,5,6,3,4,8,11,2,1/E:(2,3)(4,5,6)(8,9)(12,13)/CRV:16.3,19.2/rA:56N2CCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s8;s7;s9;s10;s11;s11;s11;s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12897.inp" -scrdir="/scratch/" chk=000264893-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264893 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000084 0.081257 0.023127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.636998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.6371218347 264 604 264 76 76 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 56 56 56 1.00e+00 60 F C18H37N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,13,14,15,16,17,18,9,10,12,7,5,6,3,4,8,11,2,1/E:(2,3)(4,5,6)(8,9)(12,13)/CRV:16.3,19.2/rA:56N2CCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s8;s7;s9;s10;s11;s11;s11;s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3834537 0.1745335 0.1656439 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= 17766 NPrTT= 86415 LenC2= 15767 LenP2D= 48255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.32D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 252 254 255 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -761.179031020556 -761.350068646874 -0.171037626318 -761.727573646061 -0.377504999186 -761.724069033159 0.003504612902 -761.764540943793 -0.040471910634 -761.764992901783 -0.000451957990 -761.765014697173 -0.000021795390 -761.765259523866 -0.000244826693 -761.765262214326 -0.000002690460 -761.765261714150 0.000000500177 -761.765262824797 -0.000001110648 -761.765262968208 -0.000000143411 -761.765262968690 -0.000000000482 -761.765262968809 -0.000000000119 -761.765262968864 -0.000000000055 -761.765262969 15 7.573612253181e+02 -4.897004075225e+03 1.812240465103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231370 IEndB= 231370 NGot= 402653184 MDV= 402508415 LenX= 402508415 LenY= 402438278 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652356 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= 780000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.85D+02 3.07D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.68D+01 1.14D+00. 168 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.49D-02 1.37D-02. 166 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.79D-06 1.33D-04. 56 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.44D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.00D-14 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 729 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.290 -1.943 194.159 -0.303 -4.264 188.505 318.600 5.428 321.468 -10.412 -17.640 307.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8798.800S Mon Mar 5 21:31:15 2018 -13.97386 -9.94460 -9.92587 -9.89655 -9.89171 -9.89124 -9.89033 -9.88911 -9.88233 -9.87836 -9.87694 -9.87608 -9.87549 -9.87368 -9.87151 -9.87111 -9.87093 -9.86419 -9.86237 -0.82327 -0.73905 -0.73444 -0.70450 -0.68974 -0.67403 -0.65600 -0.63106 -0.62285 -0.61249 -0.59170 -0.58671 -0.54697 -0.52786 -0.52058 -0.50674 -0.49983 -0.47810 -0.45374 -0.43056 -0.41301 -0.40429 -0.40303 -0.39624 -0.39530 -0.38179 -0.38102 -0.36728 -0.36186 -0.35777 -0.35007 -0.34918 -0.34436 -0.34286 -0.33141 -0.32780 -0.32526 -0.32313 -0.31871 -0.31083 -0.30943 -0.30159 -0.29827 -0.29595 -0.28973 -0.28622 -0.28063 -0.27614 -0.27283 -0.27142 -0.26803 -0.26142 -0.25109 -0.24680 -0.24164 -0.23739 -0.18940 -0.03283 0.05694 0.07897 0.08987 0.09421 0.09590 0.09822 0.10222 0.10476 0.10954 0.11128 0.11761 0.12158 0.12349 0.12878 0.13302 0.13810 0.14422 0.14636 0.15210 0.15481 0.15683 0.16091 0.16230 0.16558 0.16943 0.17111 0.17297 0.17610 0.18109 0.18239 0.18757 0.18875 0.19037 0.19479 0.19768 0.19970 0.20337 0.20775 0.21292 0.21734 0.22139 0.22454 0.22991 0.23320 0.23449 0.23876 0.24281 0.24793 0.25020 0.25374 0.26900 0.26953 0.27679 0.27886 0.28173 0.28349 0.28499 0.29322 0.29583 0.30055 0.30639 0.30989 0.31481 0.32179 0.32522 0.32866 0.33962 0.34289 0.34888 0.35334 0.36178 0.36913 0.37621 0.38453 0.38512 0.38846 0.39579 0.40632 0.40927 0.41592 0.43187 0.43546 0.43813 0.44489 0.44783 0.45399 0.47279 0.48052 0.48430 0.49138 0.50215 0.50828 0.50969 0.52997 0.54318 0.54737 0.55562 0.56190 0.57558 0.60082 0.60843 0.61934 0.63946 0.64886 0.67893 0.70017 0.71734 0.72155 0.74163 0.74954 0.79901 0.84914 0.86095 0.87065 0.89285 0.90672 0.92347 0.93036 0.94724 0.95935 0.96089 0.97699 0.98010 0.99425 1.01923 1.02216 1.02877 1.03477 1.04383 1.04655 1.05864 1.07514 1.08393 1.08512 1.08823 1.09216 1.09406 1.10235 1.11355 1.11613 1.12631 1.13530 1.14407 1.15051 1.16115 1.16970 1.17326 1.17788 1.19162 1.20943 1.22867 1.24161 1.26443 1.26968 1.27315 1.27834 1.29688 1.30689 1.33644 1.34444 1.36506 1.39064 1.41301 1.47739 1.48390 1.49217 1.52059 1.57240 22.46227 22.52733 22.54939 22.57760 22.60136 22.61216 22.62372 22.63078 22.64323 22.66272 22.67001 22.68551 22.69753 22.70768 22.71316 22.72258 22.73131 22.76293 31.55060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.319129 0.505957 -0.501993 -0.614730 -0.445180 -0.473375 -0.412739 0.074491 -0.409651 -0.402687 0.211117 -0.352730 -0.705652 -0.701064 -0.725924 -0.771922 -0.704587 -0.359935 -0.699311 0.171879 0.265977 0.232626 0.223068 0.236584 0.177556 0.199548 0.184591 0.205616 0.193107 0.215866 0.202988 0.207215 0.215108 0.191878 0.182422 0.210575 0.213187 0.208247 0.214736 0.206963 0.210577 0.211287 0.233448 0.222106 0.225508 0.226900 0.215058 0.214038 0.222699 0.215299 0.195085 0.192406 0.232295 0.208895 0.213133 0.210575 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 N C C C C C C C C C C C C C C C C C C -0.086834 0.505957 -0.064137 -0.159036 -0.031040 -0.089236 -0.014017 0.074491 0.009203 0.019635 0.211117 0.021570 -0.073643 -0.068787 -0.059083 -0.104457 -0.052552 0.027556 -0.066708 0.00000 9.71648746e-01 7.30285910e-02 -4.56390656e-01 2.25289997e+02 -1.94300044e+00 1.94158712e+02 -3.02930255e-01 -4.26360456e+00 1.88505291e+02 -9.9606 -5.3609 -0.0007 -0.0004 0.0007 12.3796 28.5363 34.6327 36.1483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2140 34.5254 35.9796 51.5839 59.1347 65.2415 68.3065 79.6148 87.6695 104.2802 108.2972 135.9956 137.1053 177.6409 191.1722 204.2019 217.9358 221.3762 233.7833 235.8472 243.5454 247.7784 255.3772 271.8538 289.5266 301.2135 312.1265 322.7668 332.1476 352.4457 362.6907 381.6225 412.1561 449.0154 468.7633 509.8852 529.8668 573.9942 596.2112 723.1195 733.9525 737.9500 741.4747 754.4402 774.7606 824.2289 835.5069 842.7906 856.3516 861.5738 884.1745 896.6183 914.5790 920.6711 929.0970 932.9361 943.7365 947.8404 961.4851 1001.3227 1013.7398 1020.2201 1023.0296 1039.5259 1043.1503 1057.8385 1059.8441 1065.4953 1075.2733 1089.3893 1104.0310 1113.4462 1150.7522 1172.8044 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