Gaussian 09 GINC-KIMIK2027 CBGUSER 000134844 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22772.inp" -scrdir="/scratch/" chk=000134844.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000134844 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 8 18 7 36 21 44 9 16 19 13 41 42 7 8 10 11 9 12 13 23 14 24 16 25 26 17 18 15 27 28 15 29 17 30 31 32 33 34 35 20 21 37 38 39 22 40 22 43 1.4547 1.3802 1.4447 0.9726 1.355 0.9731 1.4746 1.4621 1.4597 1.4614 1.0195 1.0196 1.5435 1.5408 1.5491 1.4831 1.5649 1.5307 1.5445 1.1021 1.5942 1.0988 1.5291 1.0982 1.0982 1.3866 1.3808 1.5454 1.0968 1.095 1.5399 1.0988 1.519 1.0945 1.0989 1.0978 1.0975 1.0974 1.0966 1.3962 1.379 1.0946 1.0959 1.0956 1.4092 1.0866 1.4015 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 21 9 9 16 13 13 41 7 7 7 8 8 10 2 2 2 6 6 9 1 1 1 6 6 13 4 4 4 7 7 14 6 6 6 16 16 25 6 6 17 7 7 7 15 15 27 5 5 5 8 8 15 9 9 9 17 17 30 12 12 12 13 13 32 4 4 4 10 10 34 11 11 14 1 1 11 4 4 4 37 37 38 17 17 22 3 3 18 20 20 21 1 2 3 4 4 4 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 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 36 44 16 19 19 41 42 42 8 10 11 10 11 11 6 9 12 9 12 12 6 13 23 13 23 23 7 14 24 14 24 24 16 25 26 25 26 26 17 18 18 15 27 28 27 28 28 8 15 29 15 29 29 17 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 14 20 20 11 21 21 37 38 39 38 39 39 22 40 40 18 22 22 21 43 43 104.0846 107.7376 108.3443 111.9394 113.0243 111.4215 109.5334 109.4538 105.8569 118.1374 112.2189 103.3207 108.6561 99.2284 114.7176 111.9869 107.0635 104.577 105.6149 108.8248 118.8821 108.6852 116.0871 102.9869 112.4887 109.9509 106.0903 108.9498 113.4877 108.3039 110.9963 107.7952 107.1096 115.1561 110.3967 108.8444 108.099 107.8413 106.0958 124.793 110.5191 121.3267 109.1013 110.1551 112.194 108.2737 109.8798 107.1512 111.2568 110.4738 106.8965 116.0357 106.2907 105.2185 115.0363 112.5372 106.1734 109.439 107.0071 106.0516 113.1286 108.4663 109.7674 109.3314 110.004 105.8734 111.3096 109.7617 111.8299 107.8928 109.7898 106.0483 118.399 117.3331 122.9661 112.4777 125.6345 120.9214 113.1174 110.2148 110.6815 107.835 108.341 106.3825 119.9175 120.5228 119.3055 121.5726 120.7646 117.6355 120.9074 119.0157 119.8347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 18 18 18 8 8 36 36 36 44 44 16 16 16 19 19 19 9 9 9 19 19 19 9 9 9 16 16 16 41 41 41 42 42 42 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 9 9 9 1 1 1 6 6 6 23 23 23 4 4 4 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 18 18 6 6 17 17 7 7 7 27 27 27 28 28 28 5 5 5 8 8 8 29 29 29 9 9 30 30 31 31 11 11 14 14 1 1 11 11 17 17 40 40 3 3 18 18 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 18 18 7 7 7 21 21 9 9 9 9 9 9 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 13 23 11 21 6 9 12 18 22 7 14 24 7 14 24 10 34 35 10 34 35 37 38 39 37 38 39 8 15 29 8 15 29 2 9 12 2 9 12 2 9 12 1 13 23 1 13 23 1 13 23 16 25 26 16 25 26 16 25 26 17 18 17 18 17 18 4 14 24 4 14 24 4 14 24 15 27 28 15 27 28 15 27 28 5 15 29 5 15 29 5 15 29 17 30 31 17 30 31 17 30 31 4 34 35 4 34 35 4 34 35 14 20 14 20 1 21 1 21 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33 11 20 11 20 11 20 22 40 22 40 3 22 3 22 21 43 21 43 20 43 20 43 22.9753 150.9395 -93.6178 -17.7183 173.5184 -175.844 -60.53 66.4744 -1.1811 -179.2349 67.9541 -56.2586 -175.0501 -165.2474 70.5398 -48.2517 -55.0841 -174.4618 68.1284 177.2556 57.878 -59.5319 -66.6373 172.5609 55.1565 60.435 -60.3668 -177.7712 51.3767 -178.2343 -64.2645 -64.2677 66.1213 -179.909 -62.5845 -178.7788 52.5286 169.804 53.6096 -75.0829 45.6866 -70.5078 160.7997 91.4286 -38.5436 -156.5382 -139.2872 90.7406 -27.254 -19.1562 -149.1284 92.8769 -45.3068 -168.0444 75.8871 -177.8059 59.4565 -56.612 72.2104 -50.5272 -166.5957 45.9915 -113.406 167.9598 8.5623 -76.4737 124.1288 175.4849 -58.844 58.1659 -65.0148 60.6563 177.6662 57.4516 -176.8773 -59.8674 59.532 -59.1912 -178.4665 -60.2937 -179.017 61.7077 178.8535 60.1303 -59.145 35.5232 -91.9028 151.5374 161.5921 34.1661 -82.3937 -78.1582 154.4157 37.856 102.4417 -23.8227 -139.4208 -20.6538 -146.9182 97.4837 -138.0827 95.6529 -19.9452 43.6673 164.1517 -80.7038 167.6242 -71.8914 43.253 -78.0701 42.4143 157.5588 -6.1503 -173.5164 151.1563 -16.2098 5.4509 174.8123 -154.7765 14.5849 59.1693 -179.3548 -64.1137 179.0607 -59.4634 55.7777 -64.2189 57.2569 172.498 -173.9025 65.1101 -50.7501 -46.0892 -167.0766 77.0632 71.0679 -49.9195 -165.7797 -7.6698 158.9396 120.1693 -73.2214 -125.3383 41.2711 7.2211 -178.61 -159.5218 14.6472 -13.5813 164.531 178.5346 -3.3531 3.419 177.7557 -170.821 3.5157 172.6979 -1.5928 -5.4305 -179.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14427 LenP2D= 47223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00335 0.00472 0.00676 0.00700 0.00818 0.00905 0.01299 0.01396 0.01671 0.01903 0.02020 0.02027 0.02070 0.02114 0.02128 0.02247 0.02274 0.02292 0.02335 0.02722 0.02955 0.03500 0.03603 0.03794 0.03947 0.04182 0.04254 0.04393 0.04570 0.04750 0.04944 0.05019 0.05152 0.05460 0.05554 0.05671 0.05877 0.06002 0.06189 0.06427 0.07009 0.07224 0.07415 0.07562 0.07602 0.07808 0.08495 0.08662 0.08701 0.09024 0.09311 0.09705 0.10441 0.11048 0.11214 0.11536 0.12533 0.14052 0.15047 0.15167 0.15723 0.15892 0.15980 0.15999 0.16000 0.16010 0.16040 0.16153 0.16714 0.17107 0.18138 0.19190 0.20561 0.21964 0.22237 0.22816 0.23635 0.24139 0.24322 0.24566 0.25477 0.26427 0.26826 0.27416 0.27923 0.28220 0.29070 0.29328 0.31372 0.32106 0.33492 0.33704 0.33813 0.33816 0.33870 0.33893 0.33954 0.33968 0.34019 0.34050 0.34124 0.34146 0.34174 0.34219 0.34296 0.34422 0.34592 0.34602 0.35097 0.35223 0.36990 0.37754 0.38446 0.39795 0.41988 0.43128 0.44414 0.44428 0.44972 0.45371 0.47195 0.49288 0.52452 0.52899 0.53624 RFO step: Lambda=-7.81784951D-08. 1 2 0.00039131 0.00000029 0.00000027 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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1.91053 2.13130 1.89183 1.92500 1.92905 1.91405 1.94847 1.85558 1.98925 1.90971 1.86282 2.00734 1.82148 1.86078 2.01234 1.87736 1.89212 1.95784 1.86946 1.84685 1.99178 1.92733 1.90354 1.86990 1.89650 1.87077 1.91846 1.89419 1.95766 1.91112 1.91605 1.86517 2.05925 2.02829 2.16965 1.98127 2.17972 2.11126 1.99350 1.90712 1.91474 1.87612 1.88456 1.88461 2.11117 2.09731 2.07301 2.14976 2.08869 2.04309 2.11326 2.10742 2.05883 0.25615 2.51602 -1.73152 -0.18067 3.11867 2.96913 -1.34716 0.89758 -0.02578 -3.10388 1.19900 -0.98838 -3.05400 -2.82540 1.27041 -0.79520 -0.99813 -3.08780 1.13874 3.01353 0.92387 -1.13278 -1.17987 3.00148 0.93848 1.05820 -1.04364 -3.10665 1.15006 -2.85814 -0.85107 -1.01634 1.25863 -3.01748 -1.21020 3.09740 0.82553 2.93533 0.95975 -1.31213 0.75467 -1.22091 2.79040 1.73438 -0.49958 -2.62120 -2.38003 1.66920 -0.45242 -0.23745 -2.47140 1.69016 -0.85752 -2.98754 1.26950 -3.09731 1.05585 -0.97030 1.19355 -0.93647 -2.96261 0.75959 -2.00199 2.89783 0.13625 -1.35482 2.16679 -3.13959 -0.93052 1.12792 -1.14892 1.06015 3.11859 1.02897 -3.04514 -0.98670 0.96154 -1.13415 3.10214 -1.07790 3.10959 1.06270 3.06827 0.97258 -1.07431 0.49910 -1.72649 2.52452 2.66872 0.44313 -1.58905 -1.48933 2.56826 0.53609 1.82135 -0.37745 -2.36705 -0.34549 -2.54429 1.74929 -2.40669 1.67770 -0.31191 0.84315 2.92248 -1.31816 2.96384 -1.24002 0.80253 -1.28229 0.79704 2.83959 -0.04754 -2.95684 2.66840 -0.24090 0.02502 3.01576 -2.74774 0.24299 1.06599 -3.10972 -1.05830 -3.11468 -1.00721 1.04421 -1.06278 1.04470 3.09612 -3.00449 1.13954 -0.87632 -0.73931 -2.87846 1.38886 1.27032 -0.86883 -2.88469 -0.17913 2.70974 1.97777 -1.41655 -2.28629 0.60257 0.07886 -3.12607 -2.81406 0.26419 -0.17552 2.90413 3.13487 -0.06866 0.08371 3.13147 -2.99541 0.05235 2.99266 -0.05764 -0.08926 -3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.002902 0.000391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896972e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 8 18 7 36 21 44 9 16 19 13 41 42 7 8 10 11 9 12 13 23 14 24 16 25 26 17 18 15 27 28 15 29 17 30 31 32 33 34 35 20 21 37 38 39 22 40 22 43 1.5201 1.4208 1.4919 0.992 1.408 0.9905 1.4885 1.4791 1.4747 1.4788 1.0278 1.0286 1.559 1.5634 1.5632 1.5068 1.5642 1.539 1.5672 1.1097 1.5984 1.1087 1.5358 1.1062 1.1077 1.4038 1.3978 1.5554 1.1101 1.1046 1.5523 1.11 1.5313 1.1098 1.1059 1.1047 1.1052 1.1063 1.1182 1.421 1.4073 1.1187 1.1054 1.1048 1.4187 1.0965 1.4166 1.0949 -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 = -0.0001|-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 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 8 7 21 9 9 16 13 13 41 7 7 7 8 8 10 2 2 2 6 6 9 1 1 1 6 6 13 4 4 4 7 7 14 6 6 6 16 16 25 6 6 17 7 7 7 15 15 27 5 5 5 8 8 15 9 9 9 17 17 30 12 12 12 13 13 32 4 4 4 10 10 34 11 11 14 1 1 11 4 4 4 37 37 38 17 17 22 3 3 18 20 20 21 1 2 3 4 4 4 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 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 36 44 16 19 19 41 42 42 8 10 11 10 11 11 6 9 12 9 12 12 6 13 23 13 23 23 7 14 24 14 24 24 16 25 26 25 26 26 17 18 18 15 27 28 27 28 28 8 15 29 15 29 29 17 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 14 20 20 11 21 21 37 38 39 38 39 39 22 40 40 18 22 22 21 43 43 105.4064 107.175 109.3745 110.7794 114.516 113.1385 113.0371 110.9937 109.999 117.1264 110.3336 103.6713 106.8375 102.9633 116.0857 107.544 106.317 107.2089 105.5718 110.3698 119.2709 106.4505 113.7914 103.2599 116.3458 108.2395 107.8603 109.3253 113.6898 106.5586 111.5192 107.8568 107.5976 115.1394 108.0074 108.4435 108.9889 108.6073 107.3928 124.5935 109.4579 122.117 108.3932 110.2905 110.5331 109.6576 111.6422 106.3214 113.9729 109.4217 106.7378 115.0093 104.3547 106.6202 115.297 107.5707 108.4097 112.1694 107.1145 105.8169 114.1302 110.4233 109.0675 107.1368 108.6572 107.1824 109.9286 108.5325 112.1691 109.4883 109.7796 106.862 117.9838 116.212 124.3153 113.5275 124.8863 120.9612 114.2173 109.2693 109.7076 107.4937 107.9813 107.9771 120.9599 120.1712 118.7714 123.1652 119.6809 117.0597 121.0836 120.7356 117.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 18 18 18 8 8 36 36 36 44 44 16 16 16 19 19 19 9 9 9 19 19 19 9 9 9 16 16 16 41 41 41 42 42 42 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 9 9 9 1 1 1 6 6 6 23 23 23 4 4 4 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 18 18 6 6 17 17 7 7 7 27 27 27 28 28 28 5 5 5 8 8 8 29 29 29 9 9 30 30 31 31 11 11 14 14 1 1 11 11 17 17 40 40 3 3 18 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 18 18 7 7 7 21 21 9 9 9 9 9 9 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 13 23 11 21 6 9 12 18 22 7 14 24 7 14 24 10 34 35 10 34 35 37 38 39 37 38 39 8 15 29 8 15 29 2 9 12 2 9 12 2 9 12 1 13 23 1 13 23 1 13 23 16 25 26 16 25 26 16 25 26 17 18 17 18 17 18 4 14 24 4 14 24 4 14 24 15 27 28 15 27 28 15 27 28 5 15 29 5 15 29 5 15 29 17 30 31 17 30 31 17 30 31 4 34 35 4 34 35 4 34 35 14 20 14 20 1 21 1 21 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33 11 20 11 20 11 20 22 40 22 40 3 22 3 22 21 43 21 43 20 43 20 14.6819 144.1673 -99.201 -10.3555 178.6751 170.2377 -77.0623 51.5469 -1.4549 -177.8189 68.6839 -56.6508 -175.003 -161.8966 72.7687 -45.5834 -57.1543 -176.8776 65.2861 172.6956 52.9722 -64.864 -67.5897 171.9854 53.7874 60.6479 -59.777 -177.975 65.9905 -163.6658 -48.6585 -58.1515 72.1922 -172.8005 -69.328 177.4692 47.3111 168.1968 54.994 -75.1641 43.2546 -69.9482 159.8937 99.3715 -28.6245 -150.1952 -136.3678 95.6361 -25.9345 -13.6101 -141.6061 96.8232 -49.1136 -171.1521 72.7604 -177.4431 60.5185 -55.5691 68.4074 -53.631 -169.7186 43.5155 -114.704 166.0301 7.8106 -77.6334 124.1471 -179.8932 -53.3125 64.6217 -65.8368 60.7439 178.6781 58.9434 -174.476 -56.5417 55.0872 -64.9726 177.742 -61.76 178.1802 60.8948 175.8024 55.7426 -61.5428 28.5741 -98.9429 144.6226 152.8854 25.3684 -91.066 -85.3436 147.1394 30.705 104.3595 -21.6173 -135.6163 -19.7975 -145.7742 100.2268 -137.8875 96.1358 -17.8632 48.2715 167.4112 -75.5719 169.7798 -71.0805 45.9364 -73.514 45.6257 162.6425 -2.7198 -169.4134 152.8821 -13.8115 1.4344 172.799 -157.4261 13.9385 61.0583 -178.1896 -60.6583 -178.4875 -57.7354 59.7959 -60.9204 59.8317 177.363 -172.1131 65.3221 -50.1706 -42.3307 -164.8955 79.6118 72.8042 -49.7606 -165.2533 -10.2606 155.2616 113.3222 -81.1556 -130.9926 34.5296 4.5188 -179.1168 -161.2355 15.1288 -10.0627 166.3902 179.5987 -3.9485 4.7963 179.4249 -171.618 3.0106 171.475 -3.2979 -5.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.270696 0.000000 2.905251 4.994195 0.000000 5.316706 3.712478 7.254319 0.000000 2.833923 4.395875 5.426348 6.271639 0.000000 2.434346 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13226 0.85939 0.93901 0.90608 1.11279 1.03589 1.30614 0.30632 0.22987 0.43691 1.13227 0.85945 0.93732 0.93179 1.14437 1.35848 0.96487 0.38961 0.51678 0.20227 1.13222 0.85951 0.94593 0.88235 1.10504 1.07554 1.30977 0.33616 0.25584 0.51121 1.15933 0.83088 0.82771 0.74947 0.96227 1.16906 0.90610 0.07964 0.33979 0.02191 1.15939 0.83093 0.84497 0.79519 0.95507 1.14550 0.96445 0.19798 0.47125 0.14795 1.17420 0.81365 0.71527 0.58450 0.88932 0.88231 0.87212 -0.00074 -0.04606 -0.06514 1.17442 0.81371 0.73513 0.52597 0.82633 0.90486 0.79083 -0.03760 -0.01238 0.01283 1.17439 0.81373 0.73346 0.64274 0.72798 0.92097 0.91758 0.09695 0.06583 0.11859 1.17440 0.81387 0.72369 0.65504 0.85115 0.86430 0.86193 0.11494 0.03710 0.16459 1.17425 0.81405 0.72316 0.64385 0.89071 0.90740 0.88092 0.13021 0.18221 0.18996 1.17420 0.81360 0.74404 0.42425 0.90486 0.92585 0.83133 -0.06708 0.02310 0.22964 1.17424 0.81408 0.72153 0.65644 0.89875 0.85737 0.92766 0.15684 0.07860 0.28298 1.17432 0.81406 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0.49688 0.16465 0.51973 0.28263 0.51670 0.25074 0.51736 0.25509 0.52095 0.24113 0.51225 0.23486 0.50672 0.22395 0.51518 0.24153 0.48937 0.14212 3.8759 -0.7343 0.4322 3.9684 -131.6423 -136.5232 -121.6734 -8.8415 -3.9242 5.2716 -1.6960 -6.5769 8.2729 -8.8415 -3.9242 5.2716 3.1095 -90.6730 -13.9457 -6.8976 17.8290 4.2879 8.5729 9.4827 0.1120 -8.0777 -3629.8712 -3195.9510 -716.2454 -153.0751 -13.9927 108.5858 64.7695 -33.6072 0.8591 -985.3273 -689.4285 -587.2225 15.3816 1.4561 -4.6315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.340385 0.000000 2.997246 4.983060 0.000000 5.394043 3.765064 7.395358 0.000000 2.862598 4.354994 5.457660 6.379820 0.000000 2.469998 2.461358 4.838672 2.937475 3.917758 0.000000 3.467679 1.491852 5.653513 2.490710 4.318688 1.559004 0.000000 1.520055 3.157371 4.454572 4.367324 2.554596 1.563436 2.664116 0.000000 4.682964 2.446169 6.435354 1.488522 5.863645 2.487296 1.564242 3.954950 0.000000 3.675297 3.842691 6.008506 2.468826 4.827406 1.563242 2.562798 2.510761 2.871607 0.000000 2.357571 2.593424 3.747286 3.659165 4.709072 1.506810 2.410686 2.402445 2.890292 2.604939 0.000000 4.129713 2.439786 6.700544 3.117985 3.881171 2.543455 1.538966 3.029466 2.677561 3.178926 3.768131 0.000000 2.586227 3.474288 5.527245 4.932672 1.478765 2.659897 3.048948 1.567168 4.544383 3.460812 3.755690 2.608249 0.000000 4.743447 2.884497 5.752263 2.585017 6.594870 2.980554 2.614544 4.453879 1.598362 3.491549 2.516541 4.051478 5.414846 0.000000 3.545149 2.812146 6.244534 4.539137 2.474429 2.981683 2.509660 2.631047 3.983365 3.893357 4.110980 1.555427 1.552261 5.099542 0.000000 4.955324 4.315109 6.930180 1.479099 6.229979 2.615801 3.002123 3.930712 2.442459 1.535835 3.265596 3.758353 4.808721 2.980057 4.889990 0.000000 3.649945 2.849552 4.286551 3.583000 5.976006 2.577393 2.869197 3.757716 2.644159 3.399840 1.403787 4.401526 4.989195 1.531342 5.042149 3.441243 0.000000 1.420771 3.110222 2.476054 4.991714 4.207911 2.372278 3.343745 2.340222 4.161935 3.586155 1.397842 4.465966 3.676507 3.780401 4.319288 4.538545 2.451746 0.000000 6.810870 4.919000 8.598632 1.474702 7.829771 4.376313 3.820822 5.836151 2.492422 3.804604 4.897354 4.365611 6.381291 3.209550 5.870547 2.465102 4.498262 6.278011 0.000000 4.178584 3.731881 3.743480 4.952408 6.763016 3.821890 4.142270 4.723295 3.954625 4.710672 2.398301 5.656466 5.997137 2.611038 6.118410 4.774461 1.420957 2.791741 5.722816 0.000000 2.507251 3.954865 1.407972 6.068993 5.265438 3.709606 4.501865 3.711730 5.117933 4.865841 2.441019 5.714813 4.962903 4.364935 5.541247 5.638304 2.882915 1.407312 7.225089 2.468789 0.000000 3.743308 4.224459 2.442236 6.025540 6.475995 4.253615 4.815967 4.703959 5.016596 5.292878 2.772900 6.220834 5.993208 3.883118 6.343189 5.696985 2.471051 2.408576 6.960079 1.418733 1.416627 0.000000 2.077450 4.206578 4.802781 4.746679 3.000232 2.182154 3.527977 1.109698 4.627401 2.469750 2.948176 3.829935 2.180410 5.069480 3.487607 3.992124 4.317309 2.854319 6.179734 5.254337 4.150650 5.176579 0.000000 5.499539 2.695634 7.170838 2.094192 6.411542 3.454405 2.177090 4.805525 1.108719 3.896107 3.844154 2.900291 5.148991 2.203533 4.277254 3.375691 3.449915 5.022940 2.602478 4.598936 5.890499 5.704110 5.570611 0.000000 3.658448 4.609248 5.773576 3.413220 5.090573 2.176355 3.502911 2.712370 3.812825 1.106185 2.800571 4.178622 3.894894 4.099093 4.657862 2.165189 3.686133 3.542401 4.617812 4.812319 4.724199 5.217659 2.264580 4.886478 0.000000 4.096614 4.266780 6.739864 2.817023 4.549342 2.183199 2.891321 2.676904 3.408386 1.107694 3.517270 2.931378 3.147489 4.363157 3.566306 2.161350 4.400326 4.340294 4.117095 5.733371 5.699556 6.261054 2.544405 4.274292 1.784146 0.000000 5.056055 2.730232 7.441151 3.461101 4.663930 3.513716 2.187614 4.087406 2.928464 4.134660 4.571188 1.110111 3.554132 4.363276 2.193949 4.432286 4.964960 5.306206 4.440955 6.164767 6.449445 6.826295 4.932292 2.712743 5.184297 3.898333 0.000000 4.643402 3.413719 7.364845 2.849073 4.278381 2.798512 2.186601 3.300450 2.971463 2.852465 4.208517 1.104650 2.897199 4.445999 2.215171 3.362791 4.882557 5.013822 4.052184 6.234299 6.344570 6.858101 3.821964 3.291824 3.864027 2.296705 1.772522 0.000000 3.399986 4.334265 6.389659 4.994181 2.089108 3.099636 3.588619 2.133251 4.932556 3.391862 4.386444 2.920930 1.110029 5.939692 2.151128 4.750700 5.627500 4.455296 6.401119 6.739258 5.798346 6.811409 2.254565 5.566173 3.770187 2.765469 3.880922 2.784502 0.000000 5.552952 3.964943 6.474122 2.589244 7.466612 3.654436 3.474026 5.178408 2.203936 3.732180 3.226081 4.815218 6.216204 1.109776 5.977658 2.816343 2.204352 4.537377 2.797938 3.103497 5.068541 4.454641 5.623259 2.760752 4.225447 4.635705 5.126960 5.006479 6.608816 0.000000 5.340132 3.007533 6.023541 3.388763 7.134867 3.840255 3.180906 5.215292 2.212266 4.534905 3.271115 4.535325 6.052722 1.105861 5.546204 4.027099 2.136502 4.342194 3.770803 2.741307 4.701875 4.034245 5.950288 2.306115 5.175538 5.346372 4.623931 5.086419 6.684347 1.767354 0.000000 4.485950 3.815456 7.215434 5.242872 2.728442 3.991730 3.480570 3.532627 4.844744 4.690148 5.196966 2.199737 2.154146 6.088180 1.104679 5.655066 6.125931 5.378115 6.490198 7.218817 6.595171 7.435836 4.229230 5.012609 5.453447 4.148424 2.522961 2.563631 2.369434 6.927981 6.510417 0.000000 3.483626 2.414504 5.821311 5.067029 2.630391 3.366739 2.738392 3.028826 4.205839 4.574358 4.153332 2.182681 2.174561 5.118437 1.105233 5.511009 4.970251 4.180719 6.356745 5.863187 5.214786 5.990284 4.036191 4.383297 5.306321 4.451657 2.515763 3.112681 3.053737 6.112862 5.377378 1.778542 0.000000 5.814447 5.338369 7.881723 2.109922 6.858920 3.545554 3.949070 4.672407 3.393557 2.171709 4.300160 4.427663 5.428235 4.007234 5.561663 1.106283 4.513482 5.507190 2.652384 5.806962 6.626935 6.713949 4.544495 4.190883 2.569797 2.399694 5.066552 3.788522 5.156666 3.676156 5.021648 6.189763 6.309577 0.000000 5.106600 4.606905 6.626193 2.164801 6.827743 3.002619 3.533668 4.364370 2.775754 2.184389 3.117547 4.586783 5.484833 2.666444 5.653215 1.118220 2.988803 4.406340 2.805601 4.153928 5.294000 5.143212 4.398147 3.736265 2.417090 3.075771 5.242092 4.359196 5.549338 2.231441 3.727932 6.518924 6.137923 1.786602 0.000000 4.234735 0.992027 5.808633 4.061622 4.820759 3.311906 2.020835 3.982318 2.731711 4.564003 3.558203 2.518836 4.000111 3.354696 2.976891 4.883211 3.637398 4.082552 5.051051 4.458041 4.843274 5.021023 5.045730 2.567624 5.431258 4.862723 2.383005 3.560312 4.822348 4.404456 3.236870 3.799391 2.457108 5.852678 5.250733 0.000000 7.104074 5.292663 8.544192 2.186241 8.471982 4.772903 4.363182 6.304390 2.886243 4.249506 4.968626 5.182853 7.053115 3.011701 6.636172 2.802619 4.308038 6.364562 1.118690 5.359080 7.141007 6.678560 6.622861 3.059178 4.897088 4.782348 5.299626 4.983907 7.153704 2.264798 3.503781 7.357182 7.026741 3.053602 2.683648 5.493176 0.000000 7.423958 5.808884 9.371150 2.114864 8.271667 4.959084 4.568468 6.314274 3.429224 4.078421 5.633759 4.892952 6.795972 4.212047 6.373110 2.714747 5.381168 6.994707 1.105425 6.634560 8.015746 7.827995 6.506434 3.596290 4.805094 4.200597 5.013827 4.343629 6.637350 3.724253 4.852135 6.883237 6.998959 2.427916 3.176756 5.961572 1.793571 0.000000 7.296347 4.954028 9.084320 2.119935 8.112086 4.915055 4.023928 6.342270 2.706920 4.583317 5.460024 4.392116 6.700414 3.567658 5.942061 3.414186 4.995992 6.804603 1.104788 6.172486 7.726716 7.433433 6.823389 2.339877 5.501992 4.797204 4.187442 4.191133 6.781137 3.334279 3.847406 6.477442 6.341323 3.662220 3.808981 4.866033 1.798637 1.787840 0.000000 5.263269 4.418521 4.600296 5.378886 7.792216 4.744324 4.866579 5.764081 4.391359 5.524206 3.404536 6.390060 6.994223 2.867489 6.983712 5.331440 2.188011 3.884913 5.898321 1.096452 3.445818 2.170820 6.304350 4.869927 5.668086 6.560899 6.770600 6.967296 7.729731 3.139190 2.689890 8.069615 6.692662 6.324538 4.608000 4.992387 5.367876 6.849621 6.274873 0.000000 3.080472 5.188999 5.556279 6.936563 1.027808 4.376485 5.047622 2.860403 6.544200 5.098047 5.113228 4.686413 2.105393 7.200268 3.382522 6.587021 6.461085 4.493307 8.401494 7.201123 5.502958 6.802289 2.936023 7.192597 5.156752 4.796802 5.550479 4.930348 2.353549 8.003412 7.824215 3.581723 3.641616 7.133808 7.147344 5.743800 9.016300 8.769966 8.783269 8.268947 0.000000 2.562275 4.069936 4.771309 6.646202 1.028596 4.048648 4.375820 2.773424 5.916380 5.206979 4.544912 4.175080 2.081979 6.466926 2.791276 6.555181 5.733707 3.845828 8.086766 6.345394 4.710431 5.931841 3.402722 6.426509 5.465428 5.121287 4.876178 4.781210 2.961995 7.413207 6.891233 3.220853 2.531890 7.305215 7.034608 4.538815 8.643909 8.644753 8.331278 7.355843 1.684498 0.000000 4.643778 5.159942 2.640535 7.046037 7.349289 5.346213 5.864516 5.727140 6.012187 6.370058 3.867424 7.262062 6.985599 4.780036 7.335434 6.727467 3.464659 3.396478 7.900092 2.190715 2.158807 1.094854 6.171951 6.630071 6.244306 7.347119 7.821674 7.933332 7.832532 5.277722 4.780429 8.416660 6.902247 7.729018 6.102057 5.883406 7.533997 8.787356 8.347606 2.506607 7.643929 6.724569 0.000000 2.534147 5.035899 0.990490 7.495734 4.722032 4.735249 5.625404 4.040463 6.603562 5.897684 3.907881 6.487900 4.974974 6.142364 5.838980 6.996394 4.721117 2.518391 8.793458 4.434887 1.971988 3.260403 4.327705 7.361324 5.644275 6.497103 7.284381 7.118093 5.809590 6.907239 6.500286 6.735547 5.459644 7.901051 6.827574 5.864247 8.853326 9.507224 9.284594 5.380119 4.722847 4.047938 3.603309 0.000000 0.4026434 0.3114271 0.2125547 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14385 LenP2D= 46896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.58D-04 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= 259 259 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.444038254901 -994.536718533308 -0.092680278406 -994.800103824051 -0.263385290743 -994.808741690154 -0.008637866104 -994.830275766501 -0.021534076346 -994.832154298007 -0.001878531506 -994.832211935491 -0.000057637484 -994.832222556137 -0.000010620646 -994.832155707731 0.000066848406 -994.832155995287 -0.000000287556 -994.832156189300 -0.000000194013 -994.832157082639 -0.000000893339 -994.832157111385 -0.000000028746 -994.832157112381 -0.000000000996 -994.832157112636 -0.000000000255 -994.832157112597 0.000000000040 -994.832157112674 -0.000000000077 -994.832157113 17 9.913798827836e+02 -6.417682585278e+03 2.383244374692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52489306e+00 -2.88885124e-01 1.70047300e-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 8 8 8 7 7 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 -0.022445650 0.021382882 -0.005483434 -0.031572807 -0.007595176 0.001731987 -0.037274878 0.000911029 -0.004327727 0.007811148 0.004525693 -0.004115026 -0.004322148 0.010540143 -0.002101587 -0.012484819 -0.010286725 0.002708426 0.023894908 0.008818383 0.006628872 0.029905685 0.023874738 0.009894265 -0.008185699 -0.000548802 0.011316910 0.006200915 0.003605985 -0.002566858 0.003983520 -0.014891638 0.001345052 0.003366649 0.003650569 0.002581412 0.000950409 0.002028930 -0.006563439 -0.003333025 0.006754375 -0.004547618 -0.000138702 -0.002342811 -0.002644719 -0.003549516 0.006980078 0.003036038 0.014511861 -0.003175390 0.000574975 0.009621372 -0.013152495 -0.002181684 0.008498792 0.006009980 -0.001898690 -0.009663952 -0.003799157 -0.004226347 0.010143465 -0.017617788 -0.000017457 -0.000200486 -0.012092979 -0.001217100 0.004311162 -0.002221830 0.007851115 0.005757716 0.000632741 -0.003928868 -0.006211389 -0.001121142 0.001490169 0.002380204 0.006349020 -0.000508271 0.006021179 -0.000659081 -0.006097930 0.005209465 -0.001060114 0.004266641 0.002934028 -0.000651785 0.007514253 0.010991029 -0.003212597 0.003467202 -0.001752192 -0.004268729 -0.003791728 0.000179172 0.005884631 0.002904079 -0.004245275 -0.002911331 -0.003507798 0.006389148 0.000333309 0.002165027 -0.006226069 -0.012724201 0.001944189 0.007736625 -0.000251155 -0.013488307 -0.002804853 -0.014352054 0.001912435 0.003231893 0.001395336 0.005661937 0.000964714 0.000384091 -0.006441305 0.000669857 -0.006053008 -0.002130037 -0.004542374 0.006443967 0.010637750 -0.004797688 -0.000972019 -0.010840984 -0.006001144 -0.000582715 0.000405057 -0.005912254 0.016038840 0.002589119 0.037274878 0.008874636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.853935481753 -994.853946188037 -0.000010706284 -994.853945167709 0.000001020328 -994.853946519229 -0.000001351520 -994.853946551440 -0.000000032211 -994.853946558140 -0.000000006700 -994.853946558593 -0.000000000453 -994.853946558649 -0.000000000056 -994.853946558659 -0.000000000010 -994.853946559 9 9.899953227731e+02 -6.365053000758e+03 2.358020175410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.785892 -18.779070 -18.757200 -13.993880 -13.970784 -9.959994 -9.954347 -9.952800 -9.944155 -9.936162 -9.934810 -9.923006 -9.922355 -9.917009 -9.904817 -9.900598 -9.899776 -9.897916 -9.894113 -9.892891 -9.889762 -9.889046 -0.965651 -0.949375 -0.929399 -0.849786 -0.805643 -0.777439 -0.749435 -0.706665 -0.702210 -0.672680 -0.670199 -0.653031 -0.629759 -0.605556 -0.572512 -0.565488 -0.560340 -0.536355 -0.531918 -0.501195 -0.487617 -0.469159 -0.455412 -0.441801 -0.437133 -0.431908 -0.425538 -0.422834 -0.407535 -0.404635 -0.393364 -0.383610 -0.379007 -0.367106 -0.365955 -0.360942 -0.354873 -0.352489 -0.347489 -0.342484 -0.331941 -0.327800 -0.320854 -0.313086 -0.310862 -0.308797 -0.298565 -0.292800 -0.290452 -0.281833 -0.279393 -0.270072 -0.258272 -0.250589 -0.222117 -0.189680 -0.177619 -0.167743 -0.166756 -0.023731 -0.012180 0.021109 0.038318 0.058459 0.067894 0.071048 0.086073 0.086966 0.094231 0.099837 0.102047 0.106420 0.110359 0.121562 0.124477 0.126596 0.132921 0.137093 0.139226 0.148330 0.151638 0.151908 0.160298 0.161325 0.162434 0.171011 0.176006 0.180764 0.185187 0.189359 0.190810 0.193798 0.201345 0.204066 0.216231 0.222443 0.228046 0.231878 0.238104 0.247306 0.254606 0.258989 0.260275 0.269532 0.277497 0.279064 0.288399 0.291778 0.296938 0.311899 0.320499 0.322840 0.326110 0.334291 0.336398 0.344116 0.351399 0.358090 0.361023 0.370299 0.377776 0.385892 0.391152 0.395846 0.405824 0.407234 0.410967 0.418006 0.421064 0.427644 0.433714 0.437010 0.443554 0.450845 0.467150 0.482260 0.487640 0.500614 0.506082 0.507177 0.510787 0.519957 0.523883 0.535790 0.541981 0.558532 0.563295 0.577650 0.588943 0.597151 0.614649 0.621539 0.633070 0.641193 0.653437 0.669200 0.681140 0.690654 0.702718 0.716452 0.735064 0.747016 0.759716 0.775413 0.788044 0.802591 0.810356 0.826719 0.844152 0.851312 0.874986 0.884030 0.891739 0.916694 0.927821 0.933301 0.944116 0.953496 0.963490 0.977465 0.987530 0.993188 1.013382 1.016016 1.023515 1.027164 1.048230 1.051525 1.057352 1.062674 1.070963 1.080874 1.105528 1.118847 1.127573 1.138020 1.150645 1.159847 1.170576 1.183456 1.194773 1.200150 1.215972 1.218751 1.243703 1.255854 1.295637 1.304985 1.332180 1.395982 1.424151 1.429576 1.473325 1.511173 1.565880 1.616106 1.647188 1.751564 1.832416 1.880282 22.335771 22.495748 22.544859 22.571581 22.588548 22.603919 22.629944 22.636218 22.639938 22.679354 22.690082 22.698865 22.708697 22.720299 22.740819 22.785742 22.836954 31.500808 31.554672 41.535067 41.577342 41.600404 29.116908 29.117184 29.117064 22.048652 22.049023 15.958790 15.957554 15.955676 15.952501 15.958253 15.959853 15.954907 15.957486 15.957306 15.956034 15.954523 15.956812 15.956324 15.949656 15.955149 15.955339 15.957093 2.415399 2.580874 2.450147 1.715914 1.734080 1.638265 1.557905 1.520859 1.489854 1.683892 1.588917 1.601087 1.661390 1.537030 1.545620 1.406511 1.492575 1.534474 1.615254 1.460340 1.659303 1.481565 1.236343 1.173179 1.407834 1.265828 1.385669 1.348413 1.317482 1.389716 1.275722 1.293096 1.262986 1.460847 1.200334 1.268881 1.379393 1.246808 1.348588 1.333991 1.351912 1.523196 1.454992 1.610919 1.504122 1.432535 1.576467 1.593169 1.875721 1.752958 1.714314 1.603953 1.721653 1.548207 2.194088 1.577673 1.703214 1.743656 1.846461 1.563142 1.660856 1.842707 1.480245 1.467052 1.519522 1.230203 1.578645 1.603559 1.570866 1.291264 1.353240 1.570382 1.460024 1.350937 1.477752 1.406565 1.241839 1.500668 1.244712 1.567955 1.576425 1.377587 1.465224 1.349433 1.509937 1.409003 1.510939 1.529888 1.543882 2.042384 1.539316 1.482349 1.528940 1.410441 1.491616 1.772794 1.506680 1.470674 1.608716 1.590470 1.783664 1.814442 1.691198 1.689504 1.572770 1.727925 1.687042 1.652737 1.363088 1.753251 1.833089 1.659935 1.532163 1.933507 1.963990 1.720770 1.494250 1.803611 2.086567 1.880100 1.979503 2.027532 1.730211 2.000186 2.136066 1.870250 2.272405 2.166060 2.284726 2.194946 2.045283 2.233199 2.219549 2.263880 2.125330 2.071461 1.926078 2.072769 2.012346 2.015944 2.091919 2.068507 1.990216 2.213350 1.911357 2.163048 2.273282 2.084251 2.260945 2.141419 2.321880 2.225583 2.515286 2.338876 2.343962 2.207675 2.392924 2.130403 2.501818 2.045339 2.443342 2.308973 2.324351 2.319334 2.336170 2.464582 2.461815 2.553386 2.806097 2.544283 2.788636 2.860900 2.702160 2.899229 2.814664 2.886069 2.676688 2.834536 3.067863 2.834557 2.876939 2.895034 2.961038 2.794646 2.827759 2.952665 2.724248 2.891219 2.918167 2.937778 2.964688 2.764336 2.701792 2.844446 2.708621 2.764738 2.758374 2.757948 2.927006 2.792682 2.952707 2.797850 2.864422 2.799322 2.907054 2.783170 2.872634 3.047210 3.154572 3.505360 3.246219 3.229459 3.126350 3.259047 3.409238 3.738103 3.628362 5.053702 5.245551 5.358417 57.407842 57.416039 57.406720 57.409899 57.403441 57.407445 57.401234 57.407967 57.410723 57.390497 57.377894 57.392956 57.391761 57.402446 57.398843 57.405577 57.392278 80.072290 80.072591 105.845230 105.840060 105.842263 9.899953227731D+02 PT5664S 2017-07-11T12:53:27.000+02:00 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 O O O N N 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 -0.264645 -0.437205 -0.413553 -0.046172 -0.512697 0.180575 0.265898 -0.212220 -0.261005 -0.536715 -0.003801 -0.568503 -0.192726 -0.596974 -0.417178 -0.430602 0.431305 0.062577 -0.655645 -0.447461 0.124058 -0.353798 0.216166 0.232240 0.227481 0.224128 0.208455 0.233662 0.233710 0.220609 0.233349 0.227248 0.221029 0.225641 0.214600 0.338472 0.197640 0.232566 0.227555 0.237922 0.252889 0.269331 0.243286 0.368509 0.00000 -9.95999 -9.95435 -9.95280 -9.94415 -9.93616 -9.93481 -9.92301 -9.92236 -9.91701 -9.90482 -9.90060 -9.89978 -9.89792 -9.89411 -9.89289 -9.88976 -9.88905 -0.96565 -0.94937 -0.92940 -0.84979 -0.80564 -0.77744 -0.74943 -0.70667 -0.70221 -0.67268 -0.67020 -0.65303 -0.62976 -0.60556 -0.57251 -0.56549 -0.56034 -0.53635 -0.53192 -0.50119 -0.48762 -0.46916 -0.45541 -0.44180 -0.43713 -0.43191 -0.42554 -0.42283 -0.40754 -0.40463 -0.39336 -0.38361 -0.37901 -0.36711 -0.36596 -0.36094 -0.35487 -0.35249 -0.34749 -0.34248 -0.33194 -0.32780 -0.32085 -0.31309 -0.31086 -0.30880 -0.29856 -0.29280 -0.29045 -0.28183 -0.27939 -0.27007 -0.25827 -0.25059 -0.22212 -0.18968 -0.17762 -0.16774 -0.16676 -0.02373 -0.01218 0.02111 0.03832 0.05846 0.06789 0.07105 0.08607 0.08697 0.09423 0.09984 0.10205 0.10642 0.11036 0.12156 0.12448 0.12660 0.13292 0.13709 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13239 0.85930 0.94546 0.92179 1.08266 1.01380 1.30880 0.31941 0.25568 0.45872 1.13237 0.85935 0.94414 0.94265 1.12805 1.34370 0.95877 0.40770 0.51818 0.21667 1.13231 0.85945 0.94812 0.90119 1.07514 1.07130 1.30648 0.35045 0.27489 0.51677 1.15938 0.83088 0.82818 0.75566 0.94672 1.17210 0.89857 0.07894 0.35992 0.03390 1.15936 0.83105 0.83815 0.78617 0.95799 1.10276 1.00202 0.22005 0.42537 0.22165 1.17428 0.81368 0.71480 0.60633 0.87929 0.86551 0.86609 0.03321 -0.04452 -0.04046 1.17450 0.81370 0.73544 0.54517 0.81006 0.89937 0.78207 -0.06218 -0.00669 0.03011 1.17453 0.81371 0.73589 0.67338 0.68692 0.90092 0.92587 0.08874 0.04539 0.12918 1.17443 0.81388 0.72409 0.65009 0.84834 0.86119 0.85544 0.10906 0.04662 0.15738 1.17429 0.81405 0.72293 0.65277 0.88639 0.89795 0.87725 0.11500 0.17592 0.18995 1.17426 0.81366 0.74397 0.45163 0.89195 0.90908 0.83289 -0.07122 -0.00931 0.21929 1.17427 0.81413 0.71881 0.67802 0.89450 0.85251 0.92270 0.15098 0.08308 0.27805 1.17439 0.81410 0.72886 0.57271 0.84034 0.83277 0.90453 0.05453 0.07373 0.17463 1.17427 0.81409 0.71790 0.68944 0.86811 0.87846 0.91784 0.15091 0.17743 0.20716 1.17429 0.81415 0.72365 0.62172 0.87747 0.89786 0.88157 0.13153 0.13717 0.13730 1.17431 0.81415 0.72898 0.64740 0.89856 0.91563 0.82259 0.16232 0.17450 0.08122 1.17434 0.81388 0.75027 0.40631 0.89576 0.90128 0.79726 -0.08961 -0.16967 0.07996 1.17433 0.81381 0.76236 0.33035 0.96287 0.75476 0.85614 0.01986 0.02540 0.19689 1.17429 0.81429 0.73549 0.68684 0.84833 0.88216 0.94768 0.13812 0.17781 0.22907 1.17436 0.81408 0.74546 0.56921 0.90035 0.91492 0.80376 0.06922 0.19262 0.26780 1.17436 0.81396 0.76285 0.35419 0.77018 0.93182 0.85529 0.04970 -0.00314 0.19154 1.17435 0.81410 0.74816 0.54848 0.93347 0.88828 0.80035 0.08267 0.10775 0.24288 0.52020 0.26771 0.51818 0.25493 0.51289 0.26870 0.51484 0.26951 0.51296 0.28115 0.51235 0.25447 0.51909 0.25988 0.51120 0.27735 0.51239 0.25445 0.51361 0.26117 0.51155 0.27897 0.51578 0.26687 0.51323 0.27717 0.48913 0.17685 0.51031 0.29823 0.51277 0.25905 0.51342 0.26310 0.51640 0.25300 0.50403 0.23486 0.49937 0.22118 0.51157 0.24872 0.48077 0.15134 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 O O O N N 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 -0.298002 -0.451573 -0.436084 -0.064256 -0.544562 0.131792 0.278447 -0.174545 -0.240500 -0.506501 0.043796 -0.567044 -0.170590 -0.595616 -0.396706 -0.419668 0.440206 0.103218 -0.634073 -0.451773 0.099238 -0.340485 0.212095 0.226893 0.218412 0.215657 0.205889 0.233174 0.221024 0.211450 0.233162 0.225217 0.209474 0.217345 0.209600 0.334029 0.191453 0.228181 0.223475 0.230602 0.261102 0.279449 0.239710 0.367890 0.00000 1.62651342e+00 7.83278878e-02 1.86203455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1342 0.1991 0.4733 4.1659 -132.0011 -132.6347 -122.4954 -9.0896 -3.2615 6.4077 -2.9574 -3.5910 6.5483 -9.0896 -3.2615 6.4077 9.0749 -59.5426 -18.2006 -10.3145 20.8133 2.4980 8.6001 11.8143 8.4278 -10.1735 -3751.9156 -3106.3331 -741.0496 -156.4065 -27.7905 88.8612 132.4869 -39.0655 -8.6575 -1007.4223 -719.8985 -597.2603 15.3031 -8.8513 1.7590 0 -994.8539466 4.73E-9 2.706E-5 -2.198725,-2.6698033,4.8685283,-6.7578763,-2.4248669,4.7639758 C01 [X(C17H22N2O3)] 1.6265134 0.0783279 0.1862035 @ 0.000030391 0.000036435 0.000016438 -0.000015908 -0.000028094 -0.000048607 -0.000054951 0.000002427 -0.000017377 0.000006944 -0.000012429 -0.000010001 0.000008951 0.000013065 0.000014603 -0.000051053 -0.000057916 0.000017561 0.000085579 0.000008114 0.000023123 -0.000040513 0.000005850 0.000012587 -0.000016729 0.000002559 -0.000016372 0.000035068 -0.000002904 0.000033871 0.000046617 0.000068452 0.000005802 -0.000041197 0.000001571 -0.000025233 -0.000007316 -0.000022971 0.000026168 -0.000029350 -0.000002031 0.000004412 0.000008132 0.000028749 -0.000002077 -0.000028031 -0.000011986 0.000019822 0.000024731 0.000031440 -0.000003993 -0.000070796 -0.000130810 -0.000021968 -0.000006855 0.000021118 0.000003799 -0.000047923 0.000007673 -0.000013423 0.000113321 0.000056158 0.000016324 0.000031813 -0.000063198 -0.000013992 0.000005205 0.000006826 -0.000007809 0.000001747 -0.000001082 0.000005941 -0.000001703 0.000003866 -0.000004626 -0.000008725 -0.000008413 -0.000007051 0.000011252 0.000004163 0.000014557 -0.000002519 0.000001347 0.000003510 0.000003216 0.000013576 -0.000012376 0.000010037 0.000000912 -0.000000673 0.000005056 0.000003349 0.000005110 -0.000006921 -0.000015254 0.000008507 0.000000979 -0.000003625 0.000002978 -0.000001864 -0.000015291 -0.000014617 0.000005034 0.000016253 -0.000017862 -0.000001182 0.000023482 0.000009730 0.000006764 0.000004500 -0.000007510 -0.000001902 -0.000001537 -0.000006880 -0.000002491 -0.000003328 0.000000311 0.000013402 0.000004269 -0.000003276 -0.000018331 -0.000020767 -0.000001244 0.000012131 0.000012576 0.000007256 -0.000006305 0.000015072 -0.000003011 -0.000003805 0.000007835 0.000007567 280.19349999999986 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000134844 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3610.inp" -scrdir="/scratch/" chk=000134844-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 000134844 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000103 0.034474 0.008838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.1835249556 264 616 264 81 81 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.340385 0.000000 2.997247 4.983060 0.000000 5.394043 3.765064 7.395358 0.000000 2.862598 4.354994 5.457659 6.379820 0.000000 2.469998 2.461359 4.838672 2.937475 3.917759 0.000000 3.467679 1.491852 5.653512 2.490710 4.318688 1.559004 0.000000 1.520055 3.157371 4.454572 4.367324 2.554596 1.563436 2.664116 0.000000 4.682964 2.446169 6.435355 1.488522 5.863645 2.487296 1.564242 3.954951 0.000000 3.675297 3.842691 6.008506 2.468827 4.827406 1.563242 2.562798 2.510761 2.871607 0.000000 2.357572 2.593424 3.747286 3.659165 4.709073 1.506810 2.410686 2.402446 2.890293 2.604939 0.000000 4.129713 2.439786 6.700544 3.117985 3.881172 2.543455 1.538965 3.029466 2.677560 3.178926 3.768131 0.000000 2.586227 3.474288 5.527245 4.932673 1.478765 2.659898 3.048948 1.567169 4.544384 3.460812 3.755691 2.608249 0.000000 4.743447 2.884497 5.752263 2.585017 6.594870 2.980554 2.614545 4.453879 1.598363 3.491549 2.516541 4.051478 5.414846 0.000000 3.545150 2.812147 6.244534 4.539137 2.474429 2.981684 2.509660 2.631047 3.983365 3.893357 4.110981 1.555427 1.552261 5.099543 0.000000 4.955324 4.315109 6.930180 1.479099 6.229979 2.615801 3.002123 3.930713 2.442460 1.535836 3.265596 3.758353 4.808721 2.980058 4.889990 0.000000 3.649945 2.849552 4.286551 3.582999 5.976006 2.577392 2.869197 3.757717 2.644159 3.399841 1.403787 4.401525 4.989195 1.531341 5.042150 3.441243 0.000000 1.420771 3.110222 2.476054 4.991714 4.207911 2.372277 3.343744 2.340222 4.161935 3.586155 1.397841 4.465966 3.676507 3.780401 4.319288 4.538545 2.451746 0.000000 6.810869 4.919000 8.598632 1.474702 7.829771 4.376313 3.820822 5.836151 2.492422 3.804604 4.897354 4.365610 6.381291 3.209551 5.870547 2.465102 4.498262 6.278010 0.000000 4.178584 3.731881 3.743480 4.952407 6.763016 3.821889 4.142270 4.723295 3.954625 4.710672 2.398301 5.656466 5.997138 2.611037 6.118410 4.774461 1.420957 2.791741 5.722815 0.000000 2.507251 3.954865 1.407972 6.068993 5.265438 3.709606 4.501864 3.711729 5.117934 4.865841 2.441019 5.714813 4.962904 4.364935 5.541247 5.638305 2.882916 1.407312 7.225089 2.468790 0.000000 3.743309 4.224459 2.442236 6.025539 6.475995 4.253614 4.815966 4.703959 5.016596 5.292878 2.772900 6.220833 5.993208 3.883117 6.343189 5.696985 2.471052 2.408576 6.960079 1.418734 1.416627 0.000000 2.077449 4.206578 4.802781 4.746679 3.000232 2.182154 3.527976 1.109698 4.627401 2.469749 2.948176 3.829935 2.180411 5.069479 3.487608 3.992124 4.317308 2.854319 6.179733 5.254336 4.150649 5.176579 0.000000 5.499539 2.695633 7.170838 2.094193 6.411542 3.454405 2.177090 4.805525 1.108718 3.896108 3.844154 2.900290 5.148992 2.203533 4.277254 3.375692 3.449914 5.022939 2.602478 4.598935 5.890498 5.704110 5.570611 0.000000 3.658448 4.609248 5.773576 3.413220 5.090574 2.176355 3.502910 2.712371 3.812825 1.106185 2.800571 4.178622 3.894895 4.099093 4.657863 2.165188 3.686132 3.542401 4.617812 4.812319 4.724199 5.217659 2.264581 4.886479 0.000000 4.096614 4.266781 6.739864 2.817023 4.549343 2.183199 2.891321 2.676904 3.408387 1.107694 3.517270 2.931378 3.147490 4.363158 3.566307 2.161350 4.400326 4.340294 4.117095 5.733371 5.699556 6.261054 2.544405 4.274292 1.784146 0.000000 5.056055 2.730233 7.441151 3.461101 4.663930 3.513717 2.187615 4.087406 2.928463 4.134660 4.571189 1.110111 3.554132 4.363277 2.193949 4.432286 4.964960 5.306206 4.440954 6.164767 6.449445 6.826295 4.932291 2.712744 5.184297 3.898333 0.000000 4.643402 3.413720 7.364846 2.849073 4.278382 2.798512 2.186602 3.300450 2.971463 2.852464 4.208518 1.104650 2.897199 4.446000 2.215172 3.362791 4.882557 5.013822 4.052184 6.234299 6.344570 6.858101 3.821964 3.291824 3.864027 2.296705 1.772521 0.000000 3.399986 4.334265 6.389659 4.994182 2.089108 3.099637 3.588618 2.133250 4.932556 3.391862 4.386444 2.920930 1.110029 5.939692 2.151129 4.750700 5.627501 4.455296 6.401119 6.739258 5.798345 6.811409 2.254565 5.566173 3.770188 2.765470 3.880922 2.784502 0.000000 5.552952 3.964942 6.474122 2.589244 7.466612 3.654436 3.474026 5.178409 2.203936 3.732181 3.226080 4.815217 6.216204 1.109776 5.977658 2.816344 2.204351 4.537377 2.797939 3.103496 5.068541 4.454640 5.623258 2.760752 4.225446 4.635705 5.126960 5.006479 6.608816 0.000000 5.340131 3.007532 6.023541 3.388764 7.134867 3.840255 3.180907 5.215292 2.212266 4.534905 3.271115 4.535324 6.052722 1.105860 5.546204 4.027100 2.136502 4.342194 3.770803 2.741306 4.701875 4.034244 5.950287 2.306115 5.175538 5.346372 4.623932 5.086419 6.684348 1.767354 0.000000 4.485950 3.815457 7.215434 5.242872 2.728442 3.991730 3.480569 3.532627 4.844743 4.690148 5.196966 2.199737 2.154146 6.088180 1.104678 5.655066 6.125931 5.378115 6.490197 7.218817 6.595170 7.435836 4.229229 5.012608 5.453448 4.148424 2.522960 2.563631 2.369434 6.927980 6.510416 0.000000 3.483626 2.414504 5.821311 5.067029 2.630392 3.366739 2.738392 3.028826 4.205839 4.574358 4.153332 2.182682 2.174561 5.118436 1.105233 5.511009 4.970251 4.180719 6.356745 5.863186 5.214786 5.990284 4.036191 4.383297 5.306321 4.451657 2.515763 3.112682 3.053738 6.112862 5.377377 1.778543 0.000000 5.814447 5.338369 7.881723 2.109922 6.858920 3.545553 3.949070 4.672407 3.393558 2.171709 4.300160 4.427663 5.428236 4.007235 5.561663 1.106283 4.513481 5.507189 2.652384 5.806962 6.626935 6.713949 4.544494 4.190884 2.569796 2.399693 5.066552 3.788521 5.156666 3.676156 5.021649 6.189763 6.309577 0.000000 5.106600 4.606905 6.626194 2.164801 6.827743 3.002618 3.533667 4.364370 2.775754 2.184389 3.117547 4.586782 5.484833 2.666444 5.653215 1.118220 2.988803 4.406339 2.805601 4.153928 5.294000 5.143212 4.398147 3.736265 2.417089 3.075771 5.242092 4.359195 5.549338 2.231442 3.727932 6.518923 6.137923 1.786601 0.000000 4.234735 0.992027 5.808633 4.061622 4.820759 3.311906 2.020836 3.982318 2.731711 4.564003 3.558204 2.518836 4.000111 3.354696 2.976891 4.883211 3.637398 4.082552 5.051050 4.458040 4.843274 5.021023 5.045729 2.567623 5.431258 4.862724 2.383006 3.560312 4.822348 4.404456 3.236870 3.799391 2.457108 5.852679 5.250733 0.000000 7.104074 5.292663 8.544192 2.186241 8.471982 4.772903 4.363182 6.304390 2.886244 4.249507 4.968627 5.182852 7.053115 3.011702 6.636172 2.802620 4.308038 6.364562 1.118690 5.359080 7.141007 6.678560 6.622861 3.059179 4.897088 4.782348 5.299626 4.983906 7.153704 2.264798 3.503781 7.357182 7.026741 3.053603 2.683648 5.493176 0.000000 7.423959 5.808884 9.371151 2.114865 8.271668 4.959085 4.568469 6.314274 3.429224 4.078422 5.633760 4.892952 6.795972 4.212048 6.373111 2.714748 5.381168 6.994707 1.105426 6.634560 8.015747 7.827996 6.506434 3.596291 4.805094 4.200598 5.013827 4.343628 6.637351 3.724254 4.852136 6.883237 6.998959 2.427917 3.176756 5.961572 1.793571 0.000000 7.296347 4.954028 9.084320 2.119934 8.112086 4.915055 4.023928 6.342269 2.706919 4.583317 5.460024 4.392115 6.700414 3.567658 5.942061 3.414185 4.995991 6.804602 1.104787 6.172485 7.726716 7.433432 6.823388 2.339877 5.501992 4.797204 4.187442 4.191132 6.781137 3.334279 3.847406 6.477441 6.341322 3.662220 3.808980 4.866032 1.798636 1.787840 0.000000 5.263269 4.418521 4.600296 5.378886 7.792216 4.744324 4.866579 5.764081 4.391359 5.524207 3.404536 6.390059 6.994223 2.867488 6.983712 5.331440 2.188011 3.884912 5.898321 1.096452 3.445818 2.170819 6.304349 4.869927 5.668086 6.560899 6.770601 6.967297 7.729731 3.139190 2.689890 8.069615 6.692661 6.324539 4.608001 4.992387 5.367876 6.849622 6.274873 0.000000 3.080472 5.188999 5.556279 6.936564 1.027807 4.376486 5.047622 2.860403 6.544200 5.098047 5.113228 4.686413 2.105393 7.200268 3.382522 6.587021 6.461085 4.493308 8.401494 7.201123 5.502957 6.802289 2.936024 7.192597 5.156753 4.796803 5.550479 4.930349 2.353549 8.003412 7.824215 3.581723 3.641617 7.133808 7.147344 5.743800 9.016300 8.769967 8.783269 8.268947 0.000000 2.562275 4.069936 4.771309 6.646202 1.028596 4.048649 4.375819 2.773424 5.916380 5.206979 4.544913 4.175080 2.081979 6.466925 2.791276 6.555181 5.733708 3.845829 8.086766 6.345395 4.710431 5.931841 3.402722 6.426509 5.465429 5.121288 4.876178 4.781211 2.961995 7.413206 6.891233 3.220853 2.531890 7.305216 7.034608 4.538815 8.643909 8.644754 8.331278 7.355843 1.684498 0.000000 4.643778 5.159941 2.640536 7.046037 7.349289 5.346213 5.864515 5.727141 6.012187 6.370058 3.867424 7.262061 6.985600 4.780035 7.335434 6.727467 3.464659 3.396478 7.900092 2.190715 2.158808 1.094854 6.171951 6.630070 6.244306 7.347119 7.821674 7.933332 7.832532 5.277721 4.780428 8.416659 6.902247 7.729018 6.102057 5.883406 7.533997 8.787356 8.347606 2.506607 7.643929 6.724569 0.000000 2.534147 5.035898 0.990490 7.495734 4.722032 4.735249 5.625403 4.040463 6.603562 5.897684 3.907880 6.487900 4.974974 6.142363 5.838980 6.996394 4.721117 2.518392 8.793458 4.434887 1.971987 3.260403 4.327705 7.361323 5.644275 6.497103 7.284381 7.118093 5.809590 6.907238 6.500285 6.735546 5.459644 7.901051 6.827574 5.864247 8.853326 9.507224 9.284593 5.380118 4.722847 4.047938 3.603309 0.000000 C17H22N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:19,20,22,15,12,10,16,14,17,13,21,9,11,18,8,6,7,5,4,3,2,1/CRV:2.3,3.3,9.3,11.3,13.3,14.3/rA:44OOONNCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1s6;s4s7;s6;s6;s7;s5s8;s9;s12s13;s4s10;s11s14;s1s11;s4;s17;s3s18;s20s21;s8;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s2;s19;s19;s19;s20;s5;s5;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4026434 0.3114271 0.2125547 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= 15576 NPrTT= 79134 LenC2= 14385 LenP2D= 46896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.58D-04 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= 259 259 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.489011484785 -994.564725513475 -0.075714028690 -994.817350094395 -0.252624580920 -994.830726974552 -0.013376880157 -994.851452660156 -0.020725685604 -994.853800566673 -0.002347906517 -994.853880613404 -0.000080046731 -994.853895364061 -0.000014750657 -994.854157277781 -0.000261913720 -994.854161102868 -0.000003825086 -994.854159081496 0.000002021372 -994.854162423647 -0.000003342151 -994.854162479220 -0.000000055573 -994.854162480868 -0.000000001648 -994.854162481173 -0.000000000305 -994.854162481182 -0.000000000009 -994.854162481167 0.000000000015 -994.854162481 17 9.899943186336e+02 -6.365051609337e+03 2.358019603266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 850000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.56D+02 7.61D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.26D+02 2.09D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.62D-01 5.06D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.37D-04 1.18D-03. 79 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.41D-08 1.03D-05. 9 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.94D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.66D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.058 0.926 209.966 -0.952 12.486 147.833 409.002 -5.638 369.948 -0.857 42.214 265.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9119.300S 2017-07-11T13:31:43.000+02:00 -18.78589 -18.77907 -18.75724 -13.99387 -13.97080 -9.96001 -9.95434 -9.95281 -9.94416 -9.93619 -9.93482 -9.92300 -9.92236 -9.91702 -9.90480 -9.90060 -9.89978 -9.89793 -9.89412 -9.89291 -9.88978 -9.88906 -0.96565 -0.94938 -0.92942 -0.84979 -0.80565 -0.77744 -0.74944 -0.70667 -0.70222 -0.67268 -0.67020 -0.65303 -0.62976 -0.60555 -0.57252 -0.56549 -0.56034 -0.53636 -0.53192 -0.50119 -0.48762 -0.46916 -0.45542 -0.44181 -0.43714 -0.43192 -0.42554 -0.42284 -0.40754 -0.40464 -0.39337 -0.38362 -0.37901 -0.36711 -0.36596 -0.36094 -0.35488 -0.35249 -0.34749 -0.34249 -0.33194 -0.32780 -0.32086 -0.31309 -0.31087 -0.30880 -0.29857 -0.29280 -0.29045 -0.28183 -0.27939 -0.27007 -0.25828 -0.25060 -0.22213 -0.18968 -0.17762 -0.16773 -0.16675 -0.02373 -0.01219 0.02110 0.03830 0.05844 0.06788 0.07104 0.08606 0.08696 0.09422 0.09983 0.10203 0.10642 0.11034 0.12157 0.12447 0.12657 0.13291 0.13708 0.13921 0.14833 0.15164 0.15190 0.16030 0.16132 0.16243 0.17101 0.17599 0.18076 0.18518 0.18935 0.19080 0.19380 0.20134 0.20407 0.21623 0.22244 0.22804 0.23186 0.23810 0.24728 0.25460 0.25898 0.26028 0.26953 0.27747 0.27908 0.28837 0.29179 0.29690 0.31188 0.32047 0.32282 0.32609 0.33428 0.33640 0.34407 0.35142 0.35808 0.36102 0.37028 0.37777 0.38589 0.39115 0.39584 0.40580 0.40722 0.41096 0.41798 0.42105 0.42763 0.43370 0.43698 0.44354 0.45083 0.46709 0.48219 0.48759 0.50057 0.50605 0.50714 0.51077 0.51994 0.52387 0.53576 0.54197 0.55851 0.56329 0.57763 0.58897 0.59715 0.61463 0.62151 0.63305 0.64118 0.65341 0.66918 0.68113 0.69066 0.70272 0.71644 0.73506 0.74701 0.75968 0.77540 0.78803 0.80268 0.81036 0.82671 0.84415 0.85130 0.87497 0.88399 0.89169 0.91666 0.92781 0.93330 0.94412 0.95348 0.96349 0.97742 0.98748 0.99322 1.01336 1.01596 1.02353 1.02716 1.04820 1.05152 1.05734 1.06265 1.07095 1.08083 1.10554 1.11883 1.12756 1.13803 1.15065 1.15984 1.17062 1.18348 1.19477 1.20013 1.21598 1.21874 1.24370 1.25585 1.29565 1.30503 1.33221 1.39596 1.42416 1.42957 1.47331 1.51118 1.56588 1.61610 1.64718 1.75159 1.83243 1.88030 22.33576 22.49574 22.54485 22.57157 22.58854 22.60391 22.62994 22.63621 22.63993 22.67934 22.69007 22.69886 22.70869 22.72030 22.74081 22.78574 22.83695 31.50079 31.55468 41.53506 41.57733 41.60038 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 O O O N N 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 -0.297900 -0.451586 -0.436081 -0.064102 -0.544527 0.131880 0.278776 -0.174460 -0.240918 -0.506478 0.043700 -0.567515 -0.171063 -0.595495 -0.396662 -0.420028 0.440248 0.103263 -0.634029 -0.451861 0.099159 -0.340540 0.212109 0.227072 0.218410 0.215649 0.205932 0.233262 0.221174 0.211496 0.233199 0.225271 0.209532 0.217452 0.209699 0.334055 0.191479 0.228211 0.223463 0.230583 0.261131 0.279467 0.239691 0.367882 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 O O O N N C C C C C C C C C C C C C C C C C -0.297900 -0.117531 -0.068199 -0.064102 -0.003929 0.131880 0.278776 0.037649 -0.013846 -0.072419 0.043700 -0.128321 0.050111 -0.150801 0.038141 0.007123 0.440248 0.103263 0.009124 -0.221277 0.099159 -0.100849 0.00000 1.58920274e+00 3.63380612e-01 1.69783284e-01 2.29057719e+02 9.25528560e-01 2.09966457e+02 -9.52028433e-01 1.24861834e+01 1.47832724e+02 -3.8297 -0.0007 -0.0005 0.0002 12.3550 20.5693 55.3139 84.9421 110.9451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2969 84.9382 110.9311 119.5539 145.7434 174.4375 203.6916 212.6498 225.0358 234.6526 253.3886 264.5388 269.0215 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