Gaussian 09 GINC-KIMIK2069 CBGUSER 000004637 EM64L-G09RevD.01 14-Apr-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 306.2075999999998 0 1 AuxInfo=1/0/N:19,24,23,20,22,16,11,10,15,13,9,17,14,21,8,12,18,6,7,5,2,1,4,3/CRV:4.3,5.3,12.3,14.3,16.3,17.3/rA:51OOOONCCCCCCC3CCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5s7;s6;s6;s7;s6;s8;s2s9;s5s10;s11s14;s12s13;s3s12;s5;s17;s4s18;s20s21;s3;s4;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s16;s1;s19;s19;s19;s20;s2;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18365.inp" -scrdir="/scratch/" chk=000004637.chk nprocshared=4 mem=3GB #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 000004637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 23 23 24 24 24 7 39 14 44 18 23 21 24 8 15 19 7 9 10 12 8 11 13 25 14 26 27 15 28 29 16 30 31 17 18 17 32 33 16 34 35 36 37 38 20 21 40 41 42 22 43 22 45 46 47 48 49 50 51 1.4411 0.9715 1.4248 0.9725 1.3639 1.4254 1.3635 1.4257 1.4836 1.4648 1.4592 1.5612 1.5543 1.5548 1.5438 1.5468 1.5471 1.542 1.099 1.5326 1.0889 1.1017 1.537 1.0981 1.098 1.5293 1.0973 1.0945 1.4138 1.4075 1.5117 1.0985 1.0955 1.5262 1.0942 1.0967 1.0974 1.0971 1.0978 1.4057 1.3964 1.0959 1.0946 1.0954 1.3916 1.0876 1.3887 1.0864 1.0938 1.094 1.0955 1.0935 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 18 21 8 8 15 7 7 7 9 9 10 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 6 6 17 8 8 8 17 17 32 2 2 2 9 9 16 5 5 5 10 10 35 11 11 11 14 14 37 12 12 13 3 3 12 5 5 5 40 40 41 17 17 22 4 4 18 20 20 21 3 3 3 46 46 47 4 4 4 49 49 50 1 2 3 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 11 11 11 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 23 23 23 23 23 23 24 24 24 24 24 24 39 44 23 24 15 19 19 9 10 12 10 12 12 6 8 11 8 11 11 7 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 18 18 17 32 33 32 33 33 9 16 34 16 34 34 10 35 36 35 36 36 14 37 38 37 38 38 13 20 20 12 21 21 40 41 42 41 42 42 22 43 43 18 22 22 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 108.6689 107.5878 116.9673 116.9837 114.7474 113.6151 111.4374 108.1534 108.1391 110.7257 109.0353 113.6496 106.9968 109.4509 107.6442 105.9165 108.0539 111.8418 113.7872 108.9098 115.2898 106.1289 110.2201 107.8342 108.144 112.7601 115.1494 108.2251 112.1888 106.5419 100.8302 112.7726 110.1545 110.6945 108.6597 108.7015 105.5815 111.7075 109.5689 112.0229 108.1431 108.3235 106.8859 120.4466 121.4267 118.0352 114.9889 108.2436 110.8046 107.3158 109.3818 105.6221 109.4349 108.3545 107.3874 111.5806 110.4128 109.5559 112.2882 111.1019 109.4294 110.1461 107.5634 106.0552 111.8907 109.7182 110.1954 109.7659 109.8099 105.2493 122.2647 119.9861 117.7414 123.2239 115.3112 121.3284 110.1531 112.8208 110.9552 107.7168 106.4133 108.5247 120.798 120.1393 119.0616 120.8773 118.9936 120.1238 119.6798 119.6985 120.6191 109.6427 108.5189 112.964 107.3736 109.8974 108.2711 108.2336 110.4227 110.8661 108.627 108.5985 110.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 44 44 44 23 23 18 18 18 24 24 21 21 21 15 15 15 19 19 19 8 8 8 19 19 19 8 8 8 15 15 15 9 9 9 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 9 9 9 12 12 12 7 7 9 9 10 10 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 18 18 6 6 17 17 8 8 32 32 33 33 2 2 2 9 9 9 34 34 34 12 12 13 13 3 3 12 12 17 17 43 43 4 4 18 18 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 14 14 14 18 18 23 23 23 21 21 24 24 24 8 8 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 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 18 18 18 18 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 8 11 9 16 34 12 21 46 47 48 18 22 49 50 51 7 13 25 7 13 25 10 35 36 10 35 36 40 41 42 40 41 42 1 8 11 1 8 11 1 8 11 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 17 18 17 18 17 18 5 13 25 5 13 25 5 13 25 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 2 16 34 2 16 34 2 16 34 5 35 36 5 35 36 5 35 36 14 37 38 14 37 38 14 37 38 13 20 13 20 3 21 3 21 12 20 12 20 12 20 11 37 38 11 37 38 11 37 38 22 43 22 43 4 22 4 22 21 45 21 45 20 45 20 45 -77.7916 39.4164 161.4779 178.8942 -59.2352 59.023 -120.0074 64.1954 -105.3542 137.6502 17.5823 89.9936 -89.1659 -177.7256 63.4903 -58.717 -59.1813 65.2855 -175.0343 170.9706 -64.5627 55.1176 51.4961 -72.3634 170.8631 -177.5936 58.5468 -58.2266 -167.7939 71.8005 -50.2222 60.7151 -59.6905 178.2868 -61.4148 -178.3648 55.6422 56.5287 -60.4213 173.5857 173.4554 56.5055 -69.4876 -56.1054 173.3975 61.4889 -173.4738 56.029 -55.8795 67.273 -63.2242 -175.1327 53.6748 -67.9065 175.7014 171.0523 49.471 -66.9211 -65.6362 172.7825 56.3903 -26.0726 157.4741 -148.0351 35.5116 91.5555 -84.8978 -55.2602 177.338 59.4912 62.8527 -64.5492 177.6041 -172.3052 60.293 -57.5538 63.4071 -56.4092 -174.8547 -55.7598 -175.576 65.9785 -178.549 61.6348 -56.8107 -83.2785 156.762 41.3854 40.501 -79.4585 165.1649 158.1566 38.1971 -77.1795 175.9009 55.9899 -66.1018 -52.1213 -172.0323 65.876 57.3192 -62.5918 175.3165 -48.5429 75.8474 -168.9951 73.8811 -161.7286 -46.5711 -171.6859 -47.2956 67.8619 53.7499 175.8345 -68.727 174.4017 -63.5138 51.9247 -70.0984 51.9861 167.4246 1.864 -179.1759 178.4354 -2.6045 3.2608 178.8125 -173.2751 2.2765 -9.0612 171.9565 111.4092 -67.5732 -134.4675 46.5502 -174.1401 63.8027 -51.4436 -53.5944 -175.6516 69.1021 68.9895 -53.0677 -168.314 1.4032 -178.9755 -179.5903 0.031 -3.9611 175.189 -179.8453 -0.6953 0.2296 179.6449 -179.3956 0.0196 178.5756 -0.8342 -0.5904 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17965 LenP2D= 57264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00421 0.00495 0.00544 0.00622 0.00689 0.00696 0.00952 0.01056 0.01253 0.01421 0.01447 0.01541 0.01721 0.01792 0.02102 0.02128 0.02155 0.02222 0.02257 0.02412 0.02734 0.02843 0.02977 0.03147 0.03751 0.03844 0.04210 0.04348 0.04480 0.04630 0.04797 0.04851 0.04878 0.04984 0.05081 0.05365 0.05508 0.05749 0.05864 0.05930 0.06412 0.06535 0.07074 0.07113 0.07146 0.07558 0.07770 0.07823 0.07977 0.08125 0.08150 0.08162 0.08805 0.09147 0.09490 0.09659 0.09812 0.10168 0.10360 0.10766 0.10797 0.10930 0.11053 0.11545 0.13745 0.13957 0.14535 0.14827 0.15648 0.15956 0.15978 0.15996 0.16004 0.16009 0.16040 0.16113 0.16259 0.16408 0.16553 0.16721 0.16962 0.17734 0.18666 0.19044 0.20877 0.21602 0.22484 0.23167 0.24668 0.24938 0.25316 0.25565 0.26049 0.26403 0.26544 0.27260 0.27932 0.28461 0.28834 0.28970 0.29088 0.30033 0.32110 0.33246 0.33514 0.33755 0.33845 0.33882 0.33915 0.33936 0.33946 0.34001 0.34008 0.34028 0.34118 0.34161 0.34181 0.34225 0.34251 0.34302 0.34355 0.34419 0.34433 0.34489 0.34611 0.34735 0.34992 0.35102 0.35242 0.35684 0.37121 0.37451 0.38524 0.40163 0.41104 0.41663 0.42177 0.43730 0.46510 0.46546 0.48344 0.49424 0.52123 0.53476 0.54306 0.60839 RFO step: Lambda=-1.05902623D-07. 1 2 0.00079712 0.00000080 0.00000077 0.00000001 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 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 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 2.78793 1.90265 2.79525 1.87381 2.67675 2.81214 2.68244 2.79879 2.83551 2.82016 2.78794 2.99373 2.94090 2.95503 2.93230 2.92071 2.91370 2.92213 2.09470 2.89777 2.07355 2.08965 2.91525 2.08981 2.08857 2.92440 2.08974 2.09108 2.70108 2.70676 2.88589 2.09521 2.09521 2.91013 2.10581 2.10801 2.09096 2.09764 2.08883 2.67656 2.69290 2.08816 2.11032 2.08751 2.65585 2.07265 2.65890 2.06807 2.08094 2.08766 2.08459 2.08039 2.09206 2.08775 1.79765 1.89365 2.03140 1.99482 1.98488 1.98969 1.97333 1.85132 1.88246 1.93297 1.90968 2.01291 1.87112 1.91432 1.86056 1.85796 1.89637 1.96115 1.97012 1.85335 2.04402 1.84060 1.93409 1.88790 1.89672 1.95114 1.93548 1.87133 1.93282 1.87988 1.89024 1.95716 1.89326 1.90462 1.91341 1.91652 1.87699 1.94781 1.88875 1.91755 1.91977 1.90653 1.88226 2.09717 2.13461 2.04694 2.01197 1.88593 1.91275 1.90310 1.90362 1.83849 1.85943 1.96396 1.90011 1.92288 1.92178 1.89547 1.93245 1.94338 1.87834 1.92718 1.91284 1.86771 1.91226 1.91355 1.91447 1.93318 1.90137 1.88880 2.13666 2.10533 2.04117 2.10134 2.06375 2.11310 1.91028 1.98482 1.91381 1.87766 1.88807 1.88661 2.11860 2.07658 2.08772 2.11858 2.06217 2.10221 2.07592 2.13281 2.07374 1.83685 1.91806 1.92806 1.90939 1.92760 1.94109 1.84177 1.92193 1.93385 1.91695 1.92894 1.91916 -1.50693 0.54313 2.65037 -2.94844 -0.83943 1.26272 -2.08635 1.16131 -2.90592 1.32310 -0.82516 1.23551 -1.92864 -3.11495 1.10046 -1.02664 -1.11294 1.05752 -3.11407 2.87316 -1.23956 0.87203 0.99539 -1.15579 3.08565 -2.98275 1.14926 -0.89249 -2.95813 1.22475 -0.88959 1.02238 -1.07792 3.09092 -1.08207 -3.10962 0.98080 0.96254 -1.06501 3.02541 3.00506 0.97751 -1.21525 -1.03754 3.07936 1.01901 -3.06384 1.05306 -1.00729 1.10884 -1.05744 -3.11779 0.93769 -1.17799 3.06510 2.94410 0.82841 -1.21168 -1.14456 3.02294 0.98285 -0.43509 2.81073 -2.53748 0.70835 1.61439 -1.42297 -0.93163 3.11445 1.03697 1.13026 -1.10684 3.09887 -2.96540 1.08068 -0.99680 1.11549 -0.99921 -3.05023 -0.98037 -3.09507 1.13710 -3.13238 1.03610 -1.01491 -1.45896 2.69083 0.69611 0.67016 -1.46323 2.82524 2.74232 0.60892 -1.38580 -3.05522 1.09283 -0.99744 -0.88745 -3.02258 1.17034 1.17654 -0.95859 -3.04886 -0.89387 1.26664 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-0.00004 -0.00006 0.00011 0.00005 0.00002 -0.00011 0.00001 -0.00007 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00000 0.00001 0.00002 -0.00007 -0.00003 0.00005 0.00001 0.00000 0.00006 -0.00003 -0.00004 -0.00007 -0.00005 0.00005 0.00003 0.00003 0.00000 -0.00006 0.00009 0.00001 -0.00002 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00014 0.00001 0.00009 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00013 -0.00028 0.00014 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00022 -0.00008 -0.00014 0.00003 0.00007 -0.00011 -0.00033 0.00029 0.00028 -0.00021 -0.00014 0.00009 -0.00004 0.00011 0.00006 -0.00001 0.00018 -0.00028 0.00032 0.00038 0.00038 -0.00102 -0.00103 -0.00104 0.00047 0.00057 -0.00295 -0.00267 -0.00317 -0.00044 -0.00059 -0.00186 -0.00188 -0.00164 0.00032 0.00030 0.00026 0.00019 0.00017 0.00013 -0.00020 -0.00018 -0.00019 -0.00006 -0.00005 -0.00006 0.00003 0.00006 0.00006 -0.00016 -0.00013 -0.00014 -0.00007 -0.00024 -0.00012 0.00006 -0.00010 0.00002 0.00002 -0.00014 -0.00002 0.00011 0.00011 0.00014 0.00005 0.00004 0.00008 0.00008 0.00008 0.00011 0.00024 0.00020 0.00019 0.00035 0.00031 0.00031 0.00026 0.00022 0.00021 0.00029 0.00044 0.00029 0.00044 0.00026 0.00040 -0.00025 -0.00032 -0.00018 -0.00020 -0.00027 -0.00012 -0.00031 -0.00037 -0.00023 -0.00012 -0.00016 -0.00010 -0.00007 -0.00011 -0.00006 0.00003 -0.00001 0.00004 0.00040 0.00044 0.00043 0.00049 0.00053 0.00052 0.00039 0.00043 0.00042 0.00010 0.00003 0.00010 0.00007 0.00001 0.00007 0.00004 -0.00002 0.00004 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 -0.00009 -0.00002 -0.00001 -0.00004 0.00021 0.00016 0.00023 0.00018 0.00013 0.00020 0.00022 0.00017 0.00024 -0.00004 -0.00001 -0.00018 -0.00015 0.00006 -0.00007 0.00020 0.00007 -0.00037 -0.00040 -0.00046 -0.00049 -0.00042 -0.00045 -0.00013 -0.00007 -0.00010 -0.00016 -0.00010 -0.00013 -0.00015 -0.00010 -0.00013 0.00009 0.00001 0.00012 0.00004 -0.00017 -0.00002 -0.00006 0.00008 0.00007 -0.00013 0.00015 -0.00004 -0.00001 0.00017 -0.00015 0.00003 2.78790 1.90256 2.79523 1.87382 2.67702 2.81208 2.68222 2.79852 2.83546 2.82007 2.78792 2.99371 2.94079 2.95496 2.93230 2.92072 2.91374 2.92215 2.09471 2.89780 2.07358 2.08965 2.91526 2.08983 2.08857 2.92437 2.08974 2.09110 2.70106 2.70668 2.88588 2.09522 2.09521 2.91017 2.10583 2.10804 2.09098 2.09764 2.08883 2.67660 2.69288 2.08817 2.11034 2.08751 2.65582 2.07265 2.65901 2.06808 2.08100 2.08776 2.08450 2.08038 2.09212 2.08774 1.79777 1.89372 2.03147 1.99523 1.98501 1.98971 1.97332 1.85138 1.88244 1.93296 1.90978 2.01280 1.87109 1.91430 1.86071 1.85795 1.89636 1.96111 1.97006 1.85346 2.04408 1.84062 1.93398 1.88791 1.89665 1.95116 1.93545 1.87136 1.93283 1.87988 1.89021 1.95710 1.89326 1.90461 1.91347 1.91652 1.87700 1.94783 1.88869 1.91752 1.91982 1.90654 1.88226 2.09723 2.13458 2.04690 2.01190 1.88588 1.91281 1.90313 1.90365 1.83849 1.85937 1.96405 1.90012 1.92286 1.92182 1.89540 1.93247 1.94340 1.87835 1.92715 1.91283 1.86771 1.91212 1.91356 1.91455 1.93320 1.90137 1.88881 2.13664 2.10531 2.04121 2.10147 2.06346 2.11324 1.91030 1.98481 1.91384 1.87763 1.88807 1.88661 2.11861 2.07656 2.08773 2.11880 2.06209 2.10207 2.07596 2.13289 2.07363 1.83653 1.91835 1.92834 1.90918 1.92745 1.94118 1.84173 1.92204 1.93391 1.91694 1.92911 1.91888 -1.50661 0.54351 2.65075 -2.94946 -0.84046 1.26168 -2.08588 1.16188 -2.90887 1.32043 -0.82833 1.23507 -1.92923 -3.11680 1.09858 -1.02828 -1.11262 1.05782 -3.11381 2.87335 -1.23939 0.87217 0.99519 -1.15597 3.08546 -2.98281 1.14921 -0.89254 -2.95810 1.22482 -0.88953 1.02222 -1.07806 3.09078 -1.08215 -3.10985 0.98069 0.96260 -1.06510 3.02544 3.00508 0.97737 -1.21527 -1.03743 3.07947 1.01915 -3.06379 1.05311 -1.00721 1.10892 -1.05736 -3.11768 0.93793 -1.17780 3.06529 2.94445 0.82873 -1.21138 -1.14430 3.02316 0.98306 -0.43480 2.81118 -2.53719 0.70878 1.61464 -1.42257 -0.93188 3.11413 1.03680 1.13007 -1.10711 3.09874 -2.96570 1.08031 -0.99703 1.11537 -0.99937 -3.05033 -0.98044 -3.09518 1.13704 -3.13236 1.03608 -1.01488 -1.45856 2.69127 0.69655 0.67065 -1.46270 2.82576 2.74270 0.60935 -1.38537 -3.05512 1.09287 -0.99734 -0.88738 -3.02257 1.17041 1.17658 -0.95861 -3.04882 -0.89395 1.26658 -2.96341 1.21011 -2.91255 -0.85936 -3.01449 -0.85396 1.19923 0.96601 3.09097 -1.12034 3.06255 -1.09568 0.97619 -1.15783 0.96713 3.03900 -0.00205 -3.13562 3.04029 -0.09328 0.06175 3.09411 -2.97830 0.05405 -0.11092 3.02292 2.01316 -1.13618 -2.27086 0.86298 -3.08460 1.08546 -0.99017 -1.01241 -3.12554 1.08202 1.09373 -1.01939 -3.09502 0.05639 -3.11095 -3.07761 0.03824 -0.10623 3.05858 -3.14090 0.02391 0.02387 3.12444 -3.09182 0.00875 3.10070 -0.00128 -0.06337 3.11784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000012 0.005714 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940329e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 23 23 24 24 24 7 39 14 44 18 23 21 24 8 15 19 7 9 10 12 8 11 13 25 14 26 27 15 28 29 16 30 31 17 18 17 32 33 16 34 35 36 37 38 20 21 40 41 42 22 43 22 45 46 47 48 49 50 51 1.4753 1.0068 1.4792 0.9916 1.4165 1.4881 1.4195 1.4811 1.5005 1.4924 1.4753 1.5842 1.5563 1.5637 1.5517 1.5456 1.5419 1.5463 1.1085 1.5334 1.0973 1.1058 1.5427 1.1059 1.1052 1.5475 1.1058 1.1066 1.4294 1.4324 1.5271 1.1087 1.1087 1.54 1.1143 1.1155 1.1065 1.11 1.1054 1.4164 1.425 1.105 1.1167 1.1047 1.4054 1.0968 1.407 1.0944 1.1012 1.1047 1.1031 1.1009 1.1071 1.1048 -DE/DX = 0.0|-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 = -0.0001|-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 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 7 14 18 21 8 8 15 7 7 7 9 9 10 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 6 6 17 8 8 8 17 17 32 2 2 2 9 9 16 5 5 5 10 10 35 11 11 11 14 14 37 12 12 13 3 3 12 5 5 5 40 40 41 17 17 22 4 4 18 20 20 21 3 3 3 46 46 47 4 4 4 49 49 50 1 2 3 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 11 11 11 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 23 23 23 23 23 23 24 24 24 24 24 24 39 44 23 24 15 19 19 9 10 12 10 12 12 6 8 11 8 11 11 7 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 18 18 17 32 33 32 33 33 9 16 34 16 34 34 10 35 36 35 36 36 14 37 38 37 38 38 13 20 20 12 21 21 40 41 42 41 42 42 22 43 43 18 22 22 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 102.9975 108.4982 116.3905 114.295 113.7253 114.0009 113.0635 106.0727 107.8569 110.7507 109.4164 115.3314 107.2072 109.6822 106.602 106.4532 108.654 112.3656 112.8795 106.1894 117.114 105.4589 110.8151 108.1688 108.6739 111.7919 110.895 107.2192 110.7427 107.7092 108.3028 112.137 108.4756 109.1269 109.6304 109.8087 107.5438 111.6012 108.2177 109.8673 109.9946 109.2361 107.8456 120.1589 122.3043 117.2808 115.2776 108.0556 109.5928 109.0394 109.0693 105.3375 106.5377 112.5269 108.8681 110.1727 110.1098 108.6023 110.7212 111.3477 107.6209 110.4192 109.5975 107.0122 109.5644 109.6383 109.6908 110.763 108.9402 108.2204 122.4217 120.6265 116.9503 120.3982 118.2439 121.0718 109.4509 113.7217 109.653 107.5822 108.1784 108.0951 121.3869 118.9794 119.6175 121.3859 118.1534 120.4479 118.9417 122.2012 118.8167 105.244 109.8966 110.4699 109.4 110.4431 111.2164 105.5258 110.1184 110.8016 109.8331 110.5199 109.9597 -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|-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 = 0.0001|-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 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 39 39 39 44 44 44 23 23 18 18 18 24 24 21 21 21 15 15 15 19 19 19 8 8 8 19 19 19 8 8 8 15 15 15 9 9 9 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 9 9 9 12 12 12 7 7 9 9 10 10 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 18 18 6 6 17 17 8 8 32 32 33 33 2 2 2 9 9 9 34 34 34 12 12 13 13 3 3 12 12 17 17 43 43 4 4 18 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 14 14 14 18 18 23 23 23 21 21 24 24 24 8 8 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 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 18 18 18 18 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 8 11 9 16 34 12 21 46 47 48 18 22 49 50 51 7 13 25 7 13 25 10 35 36 10 35 36 40 41 42 40 41 42 1 8 11 1 8 11 1 8 11 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 17 18 17 18 17 18 5 13 25 5 13 25 5 13 25 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 2 16 34 2 16 34 2 16 34 5 35 36 5 35 36 5 35 36 14 37 38 14 37 38 14 37 38 13 20 13 20 3 21 3 21 12 20 12 20 12 20 11 37 38 11 37 38 11 37 38 22 43 22 43 4 22 4 22 21 45 21 45 20 45 20 -86.3407 31.1191 151.855 -168.9331 -48.0959 72.3487 -119.5392 66.5382 -166.497 75.8083 -47.2784 70.7896 -110.5029 -178.4733 63.0516 -58.8223 -63.7669 60.5916 -178.423 164.6198 -71.0217 49.9637 57.0319 -66.2217 176.795 -170.8989 65.8475 -51.1358 -169.4883 70.1733 -50.9695 58.5779 -61.7605 177.0967 -61.9982 -178.1679 56.1959 55.1494 -61.0203 173.3435 172.1771 56.0074 -69.6289 -59.4467 176.4345 58.385 -175.545 60.3362 -57.7133 63.532 -60.5869 -178.6363 53.7257 -67.494 175.6172 168.6843 47.4646 -69.4243 -65.5785 173.2018 56.3129 -24.929 161.0432 -145.387 40.5852 92.4976 -81.5302 -53.3783 178.4448 59.4143 64.7594 -63.4175 177.552 -169.9048 61.9184 -57.1122 63.9129 -57.2507 -174.765 -56.171 -177.3346 65.1511 -179.4724 59.364 -58.1503 -83.5921 154.1733 39.8844 38.3976 -83.837 161.8741 157.1231 34.8885 -79.4004 -175.0512 62.6148 -57.1489 -50.847 -173.181 67.0554 67.4109 -54.9231 -174.6867 -51.2151 72.5733 -169.7856 69.3378 -166.8738 -49.2327 -172.7163 -48.9279 68.7132 55.3367 177.0906 -64.2042 175.4612 -62.7848 55.9204 -66.3512 55.4028 174.108 -0.1152 -179.6572 174.2061 -5.3358 3.5351 177.2838 -170.6554 3.0933 -6.334 173.2238 115.3717 -65.0705 -130.0868 49.471 -176.7275 62.1961 -56.7267 -57.998 -179.0744 62.0028 62.6749 -58.4014 -177.3243 3.2255 -178.2447 -176.3408 2.1891 -6.0768 175.245 -179.9566 1.3652 1.3638 179.0242 -177.1568 0.5036 177.6574 -0.0831 -3.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00003 -0.00008 0.00009 0.00005 0.00027 -0.00002 0.00059 0.00042 0.00014 0.00011 0.00029 0.00014 0.00002 0.00008 0.00004 0.00525 -0.00916 0.00009 -0.00033 -0.00064 0.00015 -0.00407 -0.00109 0.00287 0.00129 -0.00207 -0.00145 0.00195 -0.00547 0.00198 0.00696 -0.00582 -0.00075 -0.00053 0.01683 0.01282 -0.01128 0.02396 -0.03367 0.00780 -0.02162 -0.00269 0.02519 -0.01814 -0.02317 -0.02489 -0.01812 0.05076 -0.02110 0.04237 0.05590 0.05051 -0.00956 0.00397 0.00533 0.01677 0.00713 -0.01479 0.01115 -0.00959 0.00507 0.02015 0.03893 -0.02046 0.03757 0.06060 0.02694 0.01504 0.01828 -0.00722 -0.06679 0.02811 -0.00217 0.00362 0.11560 -0.10297 -0.05161 0.00528 0.02856 -0.04943 -0.00583 0.02453 0.04907 -0.19076 -0.14565 0.04208 -0.16232 0.09158 -0.17832 -0.04263 -0.22278 0.14488 -0.48379 0.17095 -0.76959 0.05983 0.35654 0.53365 -0.35823 -0.08006 0.07205 0.09725 0.40374 -0.64598 0.32764 0.23503 0.04642 -1.17193 -0.29399 -0.14379 -0.59739 -0.16165 -0.50120 0.36649 -0.39020 0.21414 0.24599 -0.13666 0.15587 0.07139 -0.04231 -0.24442 0.24469 0.26821 -0.27101 -0.38463 -0.09439 0.02115 -0.15430 -0.11173 -0.12209 0.06708 -0.19860 -0.32398 0.01782 -0.17392 -0.20363 -0.09782 0.00544 -0.30461 0.04692 -0.11566 -0.01001 -0.08494 -0.06096 -0.10431 -0.03791 -0.11608 0.08388 0.02609 -0.08800 -0.20479 0.08553 0.24640 0.13266 0.08012 -0.07229 0.03202 0.01325 -0.13345 -0.05367 -0.05252 -0.26715 -0.19889 -0.20243 0.00859 -0.22798 -0.01357 0.01567 -0.04020 0.07029 0.08640 0.04172 -0.04202 0.01999 -0.06299 -0.12423 -0.02833 0.03944 -0.07438 -0.01840 -0.10361 0.17452 -0.01304 0.23572 -0.00232 -0.08943 -0.06955 0.07004 -0.07427 -0.03908 0.15832 0.17573 -0.23749 -0.08887 -0.34699 0.17968 -0.07682 0.16029 0.16180 -0.46770 0.40114 -1.03997 0.29068 -0.69156 -0.29086 -0.79510 0.28220 -0.12173 -0.37239 -0.11753 -0.18811 -0.33319 -0.70558 -0.09803 0.21856 -0.07245 0.28283 0.04657 -0.16526 0.45015 0.47942 -0.95442 -0.69099 0.81867 -0.83062 -0.64825 -0.65421 0.14668 0.23824 0.38448 -0.51369 0.44824 -0.03387 0.43729 -0.01981 0.04663 0.51278 0.24881 -0.02353 0.18403 -0.21424 0.07152 0.09790 -0.13266 -0.15629 -0.32538 0.44493 -0.02391 -0.11601 0.01824 -0.14982 -0.07873 0.01127 -0.08993 -0.12551 -0.05455 0.09688 -0.25290 0.20372 -0.06938 0.00081 -0.01476 -0.19974 -0.04411 -0.00584 -0.00860 -0.01284 -0.05657 -0.03287 0.01486 0.01029 0.00419 -0.00447 0.00482 -0.00003 0.02060 -0.03530 0.01475 -0.02248 0.00559 0.00232 0.01619 0.03477 -0.00684 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.0708 -3.4407 -1.1696 3.7885 -140.6255 -139.6084 -137.4734 6.5854 4.9486 -7.8273 -1.3897 -0.3726 1.7624 6.5854 4.9486 -7.8273 59.4777 -21.4683 -1.9448 19.3845 -38.5889 25.9836 -7.2272 0.3376 -43.2705 2.0003 -4544.8688 -3087.8948 -1177.3209 -30.7431 123.6862 20.8504 -135.7578 -42.2740 11.5354 -1217.1434 -936.9466 -653.1225 -2.9909 -20.4445 -20.9886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:19,24,23,20,22,16,11,10,15,13,9,17,14,21,8,12,18,6,7,5,2,1,4,3/CRV:4.3,5.3,12.3,14.3,16.3,17.3/rA:51OOOONCCCCCCC3CCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5s7;s6;s6;s7;s6;s8;s2s9;s5s10;s11s14;s12s13;s3s12;s5;s17;s4s18;s20s21;s3;s4;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s16;s1;s19;s19;s19;s20;s2;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3331778 0.2272487 0.1713429 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= 288 289 289 289 289 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17926 LenP2D= 57023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.97D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1093.96106949847 -1094.08058062693 -0.119511128456 -1094.36133727287 -0.280756645939 -1094.37240609885 -0.011068825980 -1094.38096054173 -0.008554442883 -1094.38200364823 -0.001043106504 -1094.38206290924 -0.000059261006 -1094.38206939970 -0.000006490455 -1094.38273216612 -0.000662766422 -1094.38273775397 -0.000005587848 -1094.38273672333 0.000001030634 -1094.38273805398 -0.000001330643 -1094.38273807371 -0.000000019733 -1094.38273807666 -0.000000002948 -1094.38273807689 -0.000000000234 -1094.38273807694 -0.000000000045 -1094.38273807703 -0.000000000098 -1094.38273808 17 1.090452621715e+03 -7.328697622282e+03 2.756899123500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21283295e-01 -1.35366703e+00 -4.60142596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008136697 0.027371984 -0.007890675 0.007879769 0.022602712 0.026919958 -0.012973703 0.005644728 0.029325078 0.028911880 0.024397210 -0.011273271 -0.008794297 0.008005455 0.002240546 0.014566834 0.003812807 0.006609169 0.004412222 -0.005849794 -0.005420058 0.004956393 -0.000772765 -0.006784003 -0.014017138 0.011799640 0.003141413 -0.002311462 -0.003062314 0.001686422 -0.004220114 -0.002024942 0.000995680 -0.013302197 0.007653564 0.001966658 0.000386547 0.005632923 -0.001342270 -0.007089087 -0.016622792 -0.000867417 0.006188308 0.006493002 0.006290068 -0.004652367 -0.003629568 -0.000140072 -0.001292068 -0.002845095 -0.000162460 -0.000786198 -0.010997916 -0.007587490 -0.009906689 0.002545222 0.002619958 -0.003333000 -0.002340041 -0.001827399 -0.012836895 -0.018509500 -0.012446377 0.001388500 -0.010198651 -0.011214040 0.017707413 0.021089008 0.002388105 0.006805819 -0.006623054 0.013234960 -0.005509546 0.000108321 -0.002357665 0.011176329 -0.006229241 -0.002665825 -0.010608090 -0.000771845 -0.003171512 -0.004061147 0.005555202 0.000739839 0.005743805 0.000546404 0.000195175 -0.006320638 -0.003711061 -0.001077288 0.005409392 -0.006743259 -0.001481901 -0.003095999 0.000537716 -0.006583246 -0.001718589 -0.007178442 0.000474569 0.008209513 -0.010995587 -0.007616454 0.010680523 -0.007435296 -0.003827290 -0.004796622 -0.003550091 0.004363346 0.002963174 0.002716784 -0.008899957 -0.002061749 0.000259589 0.007205607 -0.006732665 -0.017867722 0.011484015 -0.000642384 -0.001425635 0.006637581 0.008074661 -0.010670917 -0.004054294 -0.003557648 0.001282697 -0.005617332 -0.003172575 -0.004387737 -0.003525514 0.001247302 0.011944327 -0.011435842 0.006812249 -0.001306700 -0.001204646 0.007548272 -0.001278384 -0.002243167 -0.006213707 0.005837181 0.003062162 0.000945286 -0.001326444 -0.005890424 0.004975921 0.002961461 -0.001494644 -0.000244683 -0.009981422 0.000413302 -0.004602158 -0.000461723 0.008108926 0.029325078 0.008704943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.40913260928 -1094.40914231151 -0.000009702231 -1094.40914226008 0.000000051426 -1094.40914233666 -0.000000076575 -1094.40914233773 -0.000000001074 -1094.40914233852 -0.000000000791 -1094.40914233862 -0.000000000095 -1094.40914233868 -0.000000000063 -1094.40914234 8 1.089007173086e+03 -7.277781504523e+03 2.732424382083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775695 -18.775509 -18.745656 -18.731986 -14.001894 -9.957230 -9.953465 -9.944939 -9.937246 -9.933225 -9.930611 -9.929889 -9.919435 -9.918936 -9.915197 -9.913499 -9.913400 -9.904025 -9.903669 -9.901467 -9.888378 -9.887550 -9.883145 -9.867492 -0.958552 -0.936242 -0.913473 -0.910312 -0.843030 -0.783787 -0.746519 -0.718579 -0.705705 -0.677664 -0.671000 -0.652493 -0.637208 -0.628155 -0.614664 -0.594863 -0.572217 -0.551384 -0.541286 -0.534036 -0.515190 -0.495426 -0.472674 -0.458856 -0.453108 -0.445962 -0.438031 -0.436803 -0.420874 -0.411786 -0.407289 -0.405688 -0.397393 -0.395511 -0.387498 -0.381791 -0.377501 -0.375326 -0.368302 -0.364590 -0.357053 -0.353193 -0.349976 -0.344518 -0.340053 -0.327823 -0.325652 -0.318334 -0.312120 -0.308164 -0.301837 -0.299046 -0.290861 -0.284354 -0.275509 -0.275234 -0.263827 -0.252591 -0.251683 -0.237568 -0.219985 -0.206250 -0.203052 -0.198286 -0.194476 -0.176039 -0.037224 -0.033192 0.033749 0.048491 0.057816 0.064669 0.074993 0.082040 0.094618 0.100099 0.100383 0.103912 0.112383 0.113174 0.116970 0.121588 0.125375 0.128381 0.132053 0.136159 0.137789 0.147025 0.149766 0.154022 0.158236 0.161411 0.163364 0.166041 0.172592 0.174294 0.176522 0.177196 0.178777 0.185574 0.189017 0.192090 0.192977 0.203337 0.205465 0.211102 0.214445 0.219515 0.220855 0.222422 0.229187 0.233908 0.240690 0.247507 0.252026 0.253402 0.255546 0.263737 0.273432 0.277756 0.285238 0.292464 0.297380 0.307729 0.310554 0.316445 0.322575 0.326866 0.331811 0.334219 0.340961 0.344691 0.351227 0.353561 0.366793 0.372870 0.378577 0.380701 0.385652 0.392674 0.394895 0.400197 0.406761 0.414429 0.420217 0.423885 0.434107 0.443963 0.450398 0.462562 0.468628 0.473715 0.482587 0.490993 0.493646 0.508370 0.511105 0.522421 0.532524 0.544509 0.552381 0.563424 0.568781 0.575784 0.580728 0.585351 0.606927 0.616741 0.625498 0.633426 0.636487 0.653642 0.670881 0.687201 0.690746 0.700385 0.717983 0.731989 0.759989 0.791758 0.794223 0.808314 0.820210 0.828633 0.838250 0.854852 0.876332 0.880444 0.883609 0.898909 0.903138 0.923999 0.929301 0.937238 0.942314 0.945423 0.957896 0.971311 0.980958 0.982112 0.989820 0.999977 1.010924 1.017388 1.041714 1.056992 1.067688 1.069399 1.084917 1.094785 1.099939 1.105621 1.113604 1.132792 1.136435 1.139467 1.148340 1.161250 1.172186 1.184316 1.190049 1.192326 1.198622 1.202992 1.218728 1.238015 1.245440 1.248244 1.265478 1.281866 1.291055 1.296223 1.313182 1.330954 1.349761 1.406942 1.435587 1.464821 1.478682 1.533659 1.597698 1.644002 1.746631 1.777122 1.809354 1.899430 22.338181 22.499704 22.527692 22.550725 22.568491 22.593730 22.601354 22.603336 22.629097 22.645688 22.662177 22.693901 22.694743 22.711688 22.733451 22.744363 22.758530 22.786467 22.827620 31.550359 41.554159 41.564014 41.582371 41.636388 29.117626 29.117276 29.118128 29.116916 22.049232 15.954651 15.954879 15.958549 15.958578 15.959785 15.956796 15.957805 15.957928 15.957324 15.953200 15.953894 15.957900 15.955494 15.953606 15.953974 15.955908 15.955793 15.956380 15.954535 2.422746 2.621386 2.334471 2.506029 1.831049 1.530028 1.521683 1.463006 1.488738 1.645287 1.636777 1.479314 1.619785 1.606550 1.551631 1.645554 1.457020 1.490727 1.558049 1.424205 1.555820 1.405841 1.572146 1.498776 1.342775 1.230118 1.438148 1.249809 1.446982 1.238786 1.269182 1.346127 1.198640 1.217175 1.222873 1.260523 1.104077 1.288813 1.203741 1.154064 1.346961 1.278147 1.304368 1.446634 1.327501 1.420763 1.375544 1.287100 1.375309 1.360874 1.384257 1.536993 1.444012 1.488379 1.743990 1.730961 1.700559 1.940567 1.711172 2.020072 1.718883 2.216750 2.033521 1.972484 1.774678 1.798496 1.538973 1.579690 2.012393 1.481972 1.792953 1.368635 1.467283 1.691644 1.266188 1.299979 1.384163 1.444313 1.338608 1.494487 1.249360 1.279643 1.419673 1.338540 1.246295 1.465733 1.548072 1.373000 1.353386 1.363845 1.390698 1.282969 1.274512 1.407299 1.301189 1.496380 1.306632 1.447257 1.363374 1.487034 1.369673 1.460523 1.826467 1.330299 1.626889 1.551452 1.501095 1.483626 1.429625 1.729469 1.462353 1.607819 1.601841 1.476924 1.577572 1.598000 1.721290 1.715646 1.653888 1.642544 1.719567 1.782461 1.826844 1.677560 1.707140 1.819791 1.590366 1.846004 1.844757 1.688439 1.519695 2.200935 2.009515 1.733992 2.208893 2.230314 1.944572 1.863213 1.924761 2.194784 1.792685 1.867653 2.311761 2.204625 1.986019 2.045466 1.887189 2.375026 1.879724 2.094458 1.897855 2.443529 2.207312 2.190419 1.921642 2.157684 2.136411 2.092524 2.130625 2.064700 1.986495 2.250218 2.150395 1.929471 2.699696 2.156775 2.314577 2.259735 2.512962 2.354398 2.478137 2.161875 2.303883 2.350058 2.253991 2.249118 2.568341 2.235500 2.355393 2.481646 2.267975 2.253711 2.466911 2.577002 2.738869 2.767656 2.625207 2.834730 2.573630 2.821576 2.880061 2.822871 2.860721 2.709295 2.869635 2.776034 2.848892 2.924017 2.876744 2.869517 2.817624 2.795487 2.837797 2.879079 2.823405 2.731542 2.935406 2.683726 2.735815 2.871780 2.771026 2.761054 2.929664 2.737048 2.862425 2.742606 2.766938 2.808067 2.818409 2.707694 2.731068 2.705960 2.681122 2.792155 2.917988 2.795889 2.826537 2.873678 2.870995 2.984321 2.922499 3.222133 2.946704 3.004772 3.109973 3.090574 3.144103 3.131120 3.309585 3.223303 3.652032 3.734650 5.344843 5.157742 5.191446 5.274303 57.409906 57.410510 57.392081 57.394883 57.399787 57.414186 57.407743 57.407908 57.411619 57.405660 57.404096 57.388329 57.367246 57.398105 57.401640 57.395756 57.402155 57.406742 57.395241 80.071421 105.845601 105.841838 105.839951 105.841563 1.089007173086D+03 PT25188.100S 2017-04-14T20:23:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13224 0.85948 0.93463 0.92956 1.13330 1.18832 1.15426 0.36711 0.40926 0.34947 1.13227 0.85949 0.94065 0.91320 1.34965 0.99840 1.12054 0.52483 0.24523 0.35047 1.13214 0.85958 0.92741 0.89615 1.25958 1.08228 1.15126 0.36698 0.23394 0.37434 1.13214 0.85961 0.92697 0.89689 1.05244 1.26540 1.17600 0.22599 0.42176 0.32725 1.15930 0.83094 0.82213 0.74545 1.08098 1.00371 0.95624 0.20375 0.16886 0.10136 1.17432 0.81373 0.71071 0.61640 0.85650 0.87038 0.86406 -0.05425 0.00360 -0.03891 1.17442 0.81376 0.73007 0.54698 0.79869 0.86826 0.85518 -0.06199 -0.04685 0.01953 1.17433 0.81388 0.72020 0.65491 0.91879 0.87267 0.81143 0.26367 0.04185 0.02960 1.17420 0.81402 0.71755 0.69157 0.95977 0.85094 0.88448 0.20168 0.10189 0.15435 1.17425 0.81402 0.71941 0.66706 0.92852 0.86979 0.87848 0.24077 0.09061 0.17093 1.17422 0.81410 0.72156 0.64959 0.93580 0.87201 0.88393 0.20745 0.09272 0.17980 1.17431 0.81355 0.74265 0.47797 0.90422 0.86416 0.84211 -0.05719 0.06202 0.05599 1.17418 0.81408 0.71868 0.66755 0.87146 0.92351 0.91332 0.10153 0.23590 0.21650 1.17436 0.81403 0.74150 0.53826 0.92466 0.73835 0.91168 0.12246 -0.02709 0.14167 1.17427 0.81414 0.72849 0.63069 0.86072 0.91300 0.88294 0.15379 0.14058 0.15065 1.17424 0.81411 0.72374 0.63334 0.89883 0.87700 0.91075 0.13918 0.17689 0.13428 1.17433 0.81373 0.75013 0.41817 0.91205 0.85735 0.83736 -0.08457 -0.06144 0.01846 1.17431 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457635 -0.434720 -0.283658 -0.284449 -0.072731 0.183456 0.301957 -0.301351 -0.550457 -0.553840 -0.531188 0.120196 -0.636718 -0.079893 -0.449270 -0.482350 0.364443 0.018427 -0.656801 -0.413297 0.202019 -0.403277 -0.519382 -0.540953 0.260891 0.265913 0.243349 0.234154 0.242229 0.212538 0.238583 0.247111 0.234584 0.196895 0.218356 0.223289 0.179697 0.254002 0.350856 0.233448 0.198723 0.231458 0.242284 0.331895 0.249047 0.235448 0.237805 0.215500 0.230309 0.219510 0.233599 0.00000 -9.95723 -9.95347 -9.94494 -9.93725 -9.93322 -9.93061 -9.92989 -9.91943 -9.91894 -9.91520 -9.91350 -9.91340 -9.90403 -9.90367 -9.90147 -9.88838 -9.88755 -9.88315 -9.86749 -0.95855 -0.93624 -0.91347 -0.91031 -0.84303 -0.78379 -0.74652 -0.71858 -0.70570 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85939 0.94022 0.94200 1.11370 1.15173 1.17312 0.37282 0.39261 0.38919 1.13237 0.85941 0.94460 0.93072 1.32753 0.97930 1.12365 0.53137 0.25471 0.37762 1.13231 0.85943 0.93645 0.92344 1.25054 1.06515 1.11365 0.38504 0.26446 0.38512 1.13233 0.85942 0.93967 0.91947 1.03408 1.30732 1.08369 0.27341 0.46817 0.28831 1.15939 0.83090 0.82338 0.76418 1.03439 1.02031 0.95608 0.17974 0.21726 0.12737 1.17436 0.81374 0.71031 0.62297 0.84526 0.87063 0.85759 -0.05659 0.00253 -0.03571 1.17446 0.81374 0.72818 0.55846 0.79522 0.86773 0.84172 -0.05108 -0.05192 0.02608 1.17436 0.81388 0.71908 0.66388 0.91646 0.87155 0.80212 0.26196 0.04829 0.02790 1.17423 0.81402 0.71879 0.69029 0.95874 0.84437 0.88120 0.23534 0.09328 0.13410 1.17428 0.81404 0.71942 0.67528 0.92920 0.86342 0.87182 0.22634 0.08545 0.16255 1.17425 0.81411 0.72079 0.66034 0.93042 0.86339 0.88184 0.20893 0.09480 0.17448 1.17437 0.81359 0.74142 0.51724 0.89432 0.85153 0.83726 -0.08225 0.07136 0.04035 1.17422 0.81410 0.71774 0.67718 0.86545 0.91486 0.90829 0.11051 0.23094 0.21017 1.17445 0.81402 0.73939 0.55609 0.90226 0.72630 0.90825 0.12770 -0.01687 0.13086 1.17433 0.81415 0.72813 0.64738 0.83985 0.90857 0.88010 0.13817 0.13804 0.15968 1.17428 0.81414 0.72194 0.65190 0.88759 0.86851 0.91039 0.12720 0.16656 0.14841 1.17436 0.81378 0.74826 0.44312 0.90186 0.84823 0.83837 -0.07357 -0.03503 0.01182 1.17440 0.81370 0.75895 0.40704 0.93758 0.81298 0.78814 0.04033 0.12298 0.11193 1.17428 0.81430 0.73518 0.68920 0.90307 0.82748 0.94888 0.18380 0.12324 0.23441 1.17434 0.81402 0.74677 0.56465 0.91781 0.85964 0.85109 0.04199 0.21351 0.21717 1.17440 0.81385 0.76063 0.37369 0.76533 0.88072 0.89827 -0.00168 0.06582 0.09262 1.17436 0.81400 0.74841 0.57085 0.93787 0.84170 0.84587 0.09579 0.18569 0.17579 1.17436 0.81423 0.74388 0.71985 0.88241 0.78268 0.96357 0.16030 0.10742 0.21020 1.17438 0.81431 0.74651 0.69387 0.94656 0.93556 0.74277 0.19535 0.18413 0.09261 0.51590 0.23113 0.51315 0.22191 0.50901 0.24598 0.51230 0.25310 0.51169 0.25162 0.51264 0.27919 0.51591 0.25018 0.51135 0.24677 0.51141 0.25952 0.51947 0.28101 0.51339 0.26705 0.51601 0.26896 0.51429 0.30653 0.50887 0.24936 0.46692 0.17711 0.51278 0.25684 0.51068 0.29381 0.51295 0.26061 0.51687 0.24457 0.49044 0.18168 0.51194 0.23760 0.51435 0.25903 0.51246 0.21864 0.50873 0.23421 0.51420 0.25844 0.51303 0.26922 0.50973 0.23841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467102 -0.461279 -0.315605 -0.305878 -0.113001 0.194900 0.297405 -0.299468 -0.544373 -0.521807 -0.523357 0.140816 -0.623468 -0.062464 -0.428399 -0.470929 0.328804 0.031958 -0.633847 -0.401003 0.176365 -0.390338 -0.558921 -0.526044 0.252972 0.264948 0.245004 0.234599 0.236687 0.208172 0.233913 0.241876 0.229062 0.199519 0.219561 0.215034 0.179184 0.241768 0.355973 0.230380 0.195503 0.226444 0.238565 0.327873 0.250453 0.226620 0.268903 0.257052 0.227358 0.217749 0.251861 0.00000 1.18398351e-01 -1.33240146e+00 -4.32465021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3009 -3.3866 -1.0992 3.5732 -141.9146 -138.6275 -138.1782 8.0418 7.6640 -7.7567 -2.3412 0.9459 1.3952 8.0418 7.6640 -7.7567 34.9853 -7.4343 4.2166 5.3999 -31.3062 32.2650 -6.1824 -2.6688 -38.7712 6.2311 -4727.6903 -2996.7761 -1247.4562 35.3917 166.9955 -25.0517 -157.3115 -28.2921 1.4465 -1242.2013 -965.2317 -658.2125 -15.1095 -11.2446 -17.6561 0 -1094.4091423 3.327E-9 2.554E-5 -1.7405918,0.7032701,1.0373216,5.978903,5.6979609,-5.7669515 C01 [X(C19H27N1O4)] 0.1183984 -1.3324015 -0.432465 @ -0.000004830 -0.000011922 0.000016109 -0.000002290 -0.000000563 0.000022714 0.000053371 -0.000026526 0.000002128 -0.000067045 -0.000026667 0.000056497 0.000021182 0.000007422 -0.000009081 -0.000002412 0.000012332 0.000014431 0.000003345 -0.000008374 0.000004071 -0.000009504 -0.000002280 0.000034025 -0.000004376 -0.000006490 -0.000002376 0.000003732 0.000005549 -0.000009450 0.000005999 0.000004810 0.000005500 0.000005894 0.000023501 0.000006095 0.000011042 0.000001537 -0.000001718 0.000002495 -0.000013432 -0.000004904 -0.000018679 0.000002633 -0.000006337 -0.000013466 0.000011444 0.000003158 -0.000002019 -0.000007528 -0.000001861 -0.000135001 -0.000025228 -0.000031336 -0.000002289 0.000008784 0.000008063 0.000006830 0.000005527 -0.000001163 0.000152585 0.000019098 0.000055911 -0.000038923 -0.000011360 -0.000038821 0.000041192 -0.000060786 -0.000068275 0.000007470 0.000074191 -0.000090043 -0.000002341 0.000001164 -0.000002589 0.000011422 -0.000006202 0.000006397 0.000003395 -0.000001742 0.000003155 0.000001619 0.000004066 0.000003051 0.000005946 -0.000001324 -0.000000829 0.000000499 0.000000777 0.000007652 0.000004730 -0.000004189 -0.000003384 -0.000008789 0.000008287 -0.000001681 -0.000006741 -0.000001289 -0.000003835 0.000003966 0.000000557 -0.000010321 0.000006808 -0.000004090 -0.000005554 0.000000947 -0.000003040 0.000006801 -0.000002703 0.000001061 0.000001949 0.000001616 0.000003475 0.000007390 0.000006421 0.000019221 0.000004841 -0.000001138 -0.000001067 0.000006477 0.000002153 -0.000002694 0.000000004 -0.000004481 0.000001356 0.000002057 -0.000009046 0.000000603 -0.000002930 0.000013700 0.000003049 -0.000005825 0.000003411 -0.000002741 0.000000032 0.000007573 -0.000002969 0.000011598 -0.000021438 0.000036673 -0.000012935 -0.000008474 0.000033888 0.000040336 -0.000000641 -0.000015490 -0.000020296 -0.000013796 -0.000025431 0.000008309 -0.000008920 -0.000017580 -0.000003207 306.2075999999998 AuxInfo=1/0/N:19,24,23,20,22,16,11,10,15,13,9,17,14,21,8,12,18,6,7,5,2,1,4,3/CRV:4.3,5.3,12.3,14.3,16.3,17.3/rA:51OOOONCCCCCCC3CCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5s7;s6;s6;s7;s6;s8;s2s9;s5s10;s11s14;s12s13;s3s12;s5;s17;s4s18;s20s21;s3;s4;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s16;s1;s19;s19;s19;s20;s2;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000004637 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:19,24,23,20,22,16,11,10,15,13,9,17,14,21,8,12,18,6,7,5,2,1,4,3/CRV:4.3,5.3,12.3,14.3,16.3,17.3/rA:51OOOONCCCCCCC3CCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5s7;s6;s6;s7;s6;s8;s2s9;s5s10;s11s14;s12s13;s3s12;s5;s17;s4s18;s20s21;s3;s4;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s16;s1;s19;s19;s19;s20;s2;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22387.inp" -scrdir="/scratch/" chk=000004637-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 000004637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000082 0.053774 0.017070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.203315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2361.9407976043 294 684 294 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H27NO4 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 0 306.2075999999998 AuxInfo=1/0/N:19,24,23,20,22,16,11,10,15,13,9,17,14,21,8,12,18,6,7,5,2,1,4,3/CRV:4.3,5.3,12.3,14.3,16.3,17.3/rA:51OOOONCCCCCCC3CCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5s7;s6;s6;s7;s6;s8;s2s9;s5s10;s11s14;s12s13;s3s12;s5;s17;s4s18;s20s21;s3;s4;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s16;s1;s19;s19;s19;s20;s2;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3331778 0.2272486 0.1713429 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17926 LenP2D= 57023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.97D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1094.01686654970 -1094.11563456419 -0.098768014488 -1094.37857131665 -0.262936752466 -1094.39566762365 -0.017096306992 -1094.40687779934 -0.011210175699 -1094.40829406927 -0.001416269929 -1094.40836412310 -0.000070053828 -1094.40837383451 -0.000009711413 -1094.40910545470 -0.000731620189 -1094.40911091250 -0.000005457802 -1094.40911000474 0.000000907759 -1094.40911130848 -0.000001303740 -1094.40911132918 -0.000000020691 -1094.40911133227 -0.000000003094 -1094.40911133272 -0.000000000452 -1094.40911133276 -0.000000000042 -1094.40911133282 -0.000000000060 -1094.40911133 17 1.089007291149e+03 -7.277781768010e+03 2.732424567923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 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= 820000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.38D+02 8.36D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 8.95D+01 2.04D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.60D-01 3.20D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.02D-04 6.36D-04. 88 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 9.49D-09 6.96D-06. 4 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 9.11D-13 7.03D-08. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.12D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 707 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.362 -4.006 217.146 6.863 -14.819 184.222 417.329 -2.414 359.937 12.885 -60.096 345.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13470.200S 2017-04-14T21:20:27.000+02:00 -18.77570 -18.77551 -18.74565 -18.73199 -14.00190 -9.95722 -9.95346 -9.94493 -9.93724 -9.93323 -9.93061 -9.92989 -9.91943 -9.91894 -9.91519 -9.91349 -9.91340 -9.90402 -9.90366 -9.90146 -9.88838 -9.88754 -9.88314 -9.86749 -0.95855 -0.93624 -0.91348 -0.91031 -0.84303 -0.78379 -0.74652 -0.71858 -0.70570 -0.67766 -0.67100 -0.65249 -0.63721 -0.62815 -0.61466 -0.59486 -0.57222 -0.55138 -0.54128 -0.53403 -0.51519 -0.49543 -0.47267 -0.45886 -0.45311 -0.44596 -0.43803 -0.43680 -0.42087 -0.41179 -0.40729 -0.40569 -0.39739 -0.39551 -0.38750 -0.38179 -0.37750 -0.37533 -0.36830 -0.36459 -0.35705 -0.35319 -0.34998 -0.34452 -0.34005 -0.32782 -0.32565 -0.31833 -0.31212 -0.30816 -0.30184 -0.29904 -0.29086 -0.28435 -0.27551 -0.27523 -0.26383 -0.25259 -0.25168 -0.23757 -0.21998 -0.20625 -0.20305 -0.19829 -0.19447 -0.17604 -0.03722 -0.03319 0.03375 0.04849 0.05782 0.06467 0.07499 0.08204 0.09462 0.10010 0.10038 0.10392 0.11238 0.11317 0.11697 0.12159 0.12538 0.12838 0.13205 0.13616 0.13779 0.14703 0.14977 0.15403 0.15824 0.16142 0.16337 0.16605 0.17260 0.17429 0.17652 0.17720 0.17878 0.18557 0.18902 0.19209 0.19298 0.20334 0.20547 0.21110 0.21445 0.21952 0.22086 0.22242 0.22919 0.23391 0.24069 0.24750 0.25203 0.25340 0.25555 0.26374 0.27344 0.27776 0.28524 0.29247 0.29739 0.30775 0.31056 0.31645 0.32258 0.32687 0.33182 0.33423 0.34096 0.34471 0.35123 0.35357 0.36680 0.37288 0.37858 0.38071 0.38566 0.39268 0.39490 0.40020 0.40676 0.41443 0.42022 0.42389 0.43412 0.44397 0.45040 0.46258 0.46862 0.47372 0.48260 0.49099 0.49366 0.50837 0.51111 0.52242 0.53252 0.54450 0.55239 0.56343 0.56881 0.57578 0.58074 0.58534 0.60693 0.61674 0.62550 0.63344 0.63648 0.65363 0.67088 0.68720 0.69075 0.70038 0.71797 0.73201 0.75998 0.79177 0.79423 0.80831 0.82020 0.82864 0.83825 0.85485 0.87634 0.88044 0.88361 0.89891 0.90314 0.92400 0.92931 0.93724 0.94232 0.94543 0.95788 0.97132 0.98096 0.98212 0.98982 0.99998 1.01093 1.01739 1.04172 1.05698 1.06768 1.06940 1.08492 1.09479 1.09994 1.10562 1.11361 1.13280 1.13645 1.13948 1.14834 1.16126 1.17218 1.18432 1.19005 1.19233 1.19863 1.20300 1.21873 1.23801 1.24544 1.24825 1.26549 1.28188 1.29106 1.29623 1.31319 1.33096 1.34979 1.40694 1.43560 1.46483 1.47868 1.53366 1.59770 1.64399 1.74664 1.77712 1.80936 1.89943 22.33819 22.49970 22.52769 22.55073 22.56849 22.59373 22.60136 22.60334 22.62910 22.64569 22.66218 22.69391 22.69474 22.71169 22.73345 22.74437 22.75853 22.78647 22.82762 31.55035 41.55416 41.56402 41.58237 41.63638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467096 -0.461263 -0.315632 -0.305873 -0.113090 0.194687 0.297449 -0.299389 -0.544087 -0.521672 -0.523577 0.140694 -0.623402 -0.062734 -0.428468 -0.470656 0.329046 0.031898 -0.633815 -0.400936 0.176356 -0.390363 -0.558873 -0.526026 0.252983 0.264871 0.245004 0.234561 0.236649 0.208185 0.233951 0.241849 0.229032 0.199555 0.219570 0.215043 0.179151 0.241725 0.355983 0.230387 0.195517 0.226437 0.238541 0.327873 0.250458 0.226606 0.268894 0.257035 0.227358 0.217740 0.251864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.111113 -0.133390 -0.315632 -0.305873 -0.113090 0.194687 0.297449 -0.046406 -0.034212 -0.050462 -0.081440 0.140694 -0.152521 0.136822 0.006145 -0.049780 0.329046 0.031898 0.018526 -0.162395 0.176356 -0.139905 0.193662 0.170936 0.00000 -3.70257170e-02 -1.33448318e+00 4.40699785e-01 2.48361866e+02 -4.00581970e+00 2.17145638e+02 6.86327812e+00 -1.48187014e+01 1.84221664e+02 -0.0006 -0.0004 -0.0003 2.9409 7.5512 23.0487 45.2190 56.5467 76.1731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8687 56.2413 76.1508 97.7511 101.7041 124.3922 136.5554 147.4696 160.1720 166.5446 182.4697 195.1917 216.2079 231.5232 237.7740 250.2701 257.9959 268.6095 289.8891 306.1636 312.8038 318.5626 327.6560 342.7846 351.3959 359.9417 374.4619 397.2713 436.8793 447.5229 460.4537 469.1428 479.7510 488.6787 531.5287 539.4341 574.2228 584.4655 599.9474 632.7187 661.9139 680.7560 695.1672 708.6790 741.7797 762.7929 770.7631 806.0580 821.3010 829.9312 863.5467 879.7307 891.7353 927.9011 938.5834 945.7277 949.7118 961.2205 981.8455 989.0655 1004.1204 1010.6630 1026.1106 1039.6854 1054.2396 1076.1639 1083.0384 1099.9475 1110.2512 1111.5758 1116.7244 1119.0639 1121.2489 1131.6140 1142.3974 1151.7948 1153.1954 1159.5723 1164.8906 1176.2733 1194.8487 1213.1385 1223.1899 1225.6057 1233.5767 1244.0509 1256.3574 1262.9728 1271.7362 1292.2550 1306.2745 1311.0966 1313.9859 1331.8361 1336.0573 1346.6619 1355.1938 1358.7793 1367.4515 1386.4299 1390.2300 1396.6343 1420.6746 1432.5591 1440.4520 1445.6756 1452.8238 1457.0185 1459.8953 1461.6538 1465.9500 1468.2209 1470.4245 1475.1997 1482.3397 1483.0693 1486.3481 1494.5845 1574.8788 1590.8062 2886.6179 2904.5453 2918.4066 2964.3917 2968.1305 2968.6808 2984.9010 2991.9806 2994.0383 3000.4035 3006.9036 3019.4058 3023.6370 3024.8143 3045.1915 3061.7511 3064.0947 3065.7065 3076.6618 3089.7594 3117.6944 3118.7944 3118.9408 3131.5844 3162.5061 3286.6751 3546.7845 4.0929 3.8850 4.2508 3.5103 3.4001 2.7637 1.3816 2.0997 2.0925 1.3666 2.7337 3.9445 2.1510 1.4149 2.7346 3.6583 3.3681 4.1323 1.5160 2.2873 3.8033 3.5542 2.6298 3.2978 3.6380 3.2001 4.1911 4.3752 2.8951 3.7527 4.1373 3.5107 2.7406 3.2232 4.3595 2.9878 3.5472 3.6526 3.9170 4.0198 4.5613 1.7255 3.6563 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