Gaussian 09 GINC-KIMIK2064 CBGUSER 000206234 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.3412999999997 0 1 AuxInfo=1/0/N:15,23,24,27,29,18,21,26,22,19,28,9,10,7,8,11,16,13,20,12,6,17,14,25,5,4,3,2,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2/rA:54SONNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s11;s1s12;s4;s12;s1s13;s13;s14;s2s16;s17;s19s20;s18;s21s23;s2s5;s25;s26;s5;s27s28;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2032.inp" -scrdir="/scratch/" chk=000206234.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206234 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 14 17 20 25 6 7 8 9 10 15 25 28 11 12 30 9 31 32 10 33 34 35 36 37 38 13 39 40 14 16 17 18 19 41 42 43 20 44 21 23 45 22 46 22 24 47 48 24 49 50 26 27 51 29 52 29 53 54 1.7499 1.7561 1.41 1.3737 1.5041 1.5025 1.5031 1.5005 1.5008 1.4938 1.3585 1.3639 1.5506 1.518 1.1278 1.5419 1.1117 1.1106 1.5412 1.1121 1.1116 1.1125 1.11 1.1103 1.1126 1.5 1.1107 1.1144 1.3976 1.4059 1.3964 1.4118 1.4058 1.1017 1.1015 1.0999 1.3927 1.0896 1.407 1.3922 1.0887 1.3926 1.0934 1.4029 1.3927 1.0923 1.0878 1.4014 1.0881 1.088 1.4149 1.3901 1.0863 1.405 1.0912 1.3995 1.097 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 6 6 7 9 9 10 25 3 3 3 11 11 12 3 3 3 9 9 31 3 3 3 10 10 33 4 4 4 7 7 35 4 4 4 8 8 37 6 6 6 13 13 39 6 6 14 11 11 17 1 1 12 4 4 4 41 41 42 12 12 20 1 1 13 13 13 23 14 14 22 2 2 16 17 17 24 19 19 20 18 18 24 21 21 23 2 2 5 25 25 27 26 26 29 5 5 29 27 27 28 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 17 25 7 8 8 10 15 15 28 11 12 30 12 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 40 39 40 40 14 16 16 17 18 18 12 19 19 41 42 43 42 43 43 20 44 44 13 21 21 23 45 45 22 46 46 16 22 22 24 47 47 20 48 48 24 49 49 23 50 50 5 26 26 27 51 51 29 52 52 29 53 53 28 54 54 114.2047 121.4187 110.8906 111.1847 108.89 109.2665 110.3448 110.3468 116.679 112.2172 110.8662 110.5203 107.9303 106.7655 108.3662 109.1395 112.7357 108.8439 109.6777 108.6556 107.7002 109.2397 108.8688 112.7513 108.6746 109.8921 107.3184 109.346 112.95 108.3092 109.4075 109.2644 107.4899 109.535 108.2701 112.913 109.1642 109.3977 107.4783 116.2616 108.0803 108.9562 109.9041 108.4629 104.5365 122.577 118.1025 119.2565 124.2608 117.4416 118.2852 125.6375 112.9321 121.1547 108.8953 108.9453 115.0388 106.9699 108.3288 108.3689 118.5641 120.9905 120.4267 128.6756 110.466 120.8532 121.1179 119.4992 119.383 120.1902 120.476 119.3334 123.3834 113.303 122.9784 120.0545 120.6012 119.3442 117.8418 121.8425 120.3145 119.908 120.142 119.9499 119.7793 120.1131 120.1074 120.8509 114.3062 124.8293 116.7643 120.3489 122.8865 119.9874 120.0554 119.9572 122.684 115.4619 121.8541 119.0547 120.4421 120.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 25 25 20 20 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 28 28 25 25 3 3 3 12 12 12 30 30 30 3 3 11 11 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 6 6 39 39 40 40 6 6 16 16 6 6 14 14 11 11 18 18 11 11 17 17 1 1 12 12 12 12 44 44 1 1 13 13 13 13 45 45 14 14 46 46 2 2 16 16 17 17 47 47 18 18 49 49 2 2 5 5 25 25 51 51 26 26 52 52 5 5 53 53 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 17 17 20 20 25 25 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 15 15 15 15 15 15 25 25 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 12 19 13 21 16 22 5 26 11 12 30 11 12 30 9 31 32 9 31 32 10 33 34 10 33 34 7 35 36 7 35 36 8 37 38 8 37 38 41 42 43 41 42 43 2 26 29 53 13 39 40 13 39 40 13 39 40 14 16 14 16 14 16 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 17 18 17 18 17 18 1 19 1 19 20 44 20 44 1 21 1 21 23 45 23 45 22 46 22 46 2 22 2 22 24 47 24 47 24 49 24 49 20 48 20 48 19 48 19 48 23 50 23 50 21 50 21 50 27 51 27 51 29 52 29 52 28 54 28 54 27 54 27 54 -40.7161 145.2911 11.0044 -169.8284 -49.5509 136.9288 -4.1547 177.122 64.9849 -174.2457 -54.0652 -173.7115 -52.9421 67.2384 -176.2746 61.5921 -57.8361 61.081 -61.0523 179.5195 176.7208 58.1871 -60.7896 -60.812 -179.3457 61.6775 60.2 -61.8806 179.1795 -178.3036 59.6158 -59.3241 -59.9859 -178.9299 62.1933 178.5189 59.5749 -59.3019 177.7576 61.4204 -60.4563 -61.389 -177.7263 60.3971 -178.1347 0.4478 -0.24 179.7286 29.398 -94.6875 152.2766 -93.0515 142.863 29.8271 150.6303 26.5448 -86.4911 -62.1778 120.7549 61.0972 -115.97 176.3669 -0.7004 -60.9252 63.2587 -179.3107 63.0322 -172.7838 -55.3533 -179.4815 -55.2975 62.133 60.407 178.7969 -63.85 179.0618 -62.5483 54.8048 -63.7793 54.6106 171.9637 46.9675 -134.3347 170.1087 -11.1935 -76.1682 102.5295 9.9696 -176.497 -172.9957 0.5377 177.6972 -3.8694 0.5298 178.9632 -1.733 179.1758 179.5794 0.4882 -179.0589 0.9041 -0.2812 179.6818 173.0167 -6.7595 -1.2794 178.9444 -173.8082 -0.9054 7.7493 -179.3479 -179.5678 0.5467 -0.3251 179.7894 -0.0924 179.9268 179.9446 -0.0363 0.904 -179.4999 -179.3173 0.2788 173.7337 -5.8688 0.1834 -179.4191 -0.0586 -179.9356 179.8283 -0.0487 0.2638 -179.8592 -179.7553 0.1217 178.2919 -1.5208 -0.3728 179.8145 0.081 -179.916 179.8885 -0.1085 0.099 -179.8657 -179.904 0.1313 -0.0205 179.9442 -179.9871 -0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 324 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 54 54 54 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= 26106 NPrTT= 132011 LenC2= 21612 LenP2D= 65241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.61D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00259 0.00451 0.00485 0.00681 0.00714 0.00761 0.00915 0.01082 0.01284 0.01488 0.01564 0.01678 0.01856 0.01967 0.01992 0.02023 0.02042 0.02053 0.02054 0.02070 0.02075 0.02082 0.02101 0.02107 0.02108 0.02117 0.02126 0.02132 0.02137 0.02146 0.02150 0.02161 0.02186 0.02226 0.02325 0.02516 0.03514 0.03922 0.04210 0.04458 0.04691 0.05204 0.05298 0.05343 0.05595 0.06039 0.06203 0.06356 0.06838 0.07087 0.07253 0.07590 0.08793 0.08883 0.08892 0.08937 0.09083 0.09566 0.10239 0.10941 0.12619 0.14134 0.14528 0.15315 0.15919 0.15959 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16044 0.16109 0.16177 0.16384 0.17426 0.19324 0.20019 0.20647 0.21989 0.22020 0.22373 0.22403 0.22614 0.22933 0.23244 0.23872 0.24213 0.24585 0.24677 0.24885 0.25165 0.25890 0.27232 0.27723 0.28630 0.29878 0.30088 0.30328 0.30823 0.31115 0.31747 0.32138 0.32233 0.32337 0.32359 0.32384 0.32426 0.32477 0.32533 0.32574 0.32593 0.32811 0.32966 0.33182 0.33496 0.33520 0.33676 0.34010 0.34311 0.34487 0.34586 0.34656 0.34725 0.34985 0.35050 0.35083 0.35115 0.35264 0.35285 0.35630 0.40203 0.40862 0.41011 0.41477 0.41613 0.43378 0.44236 0.44652 0.44941 0.45203 0.45467 0.45915 0.46131 0.46354 0.46570 0.47123 0.50202 0.51084 0.53670 0.58053 RFO step: Lambda=-1.41897958D-08. 1 2 3 0.00655191 0.00002595 0.00000000 0.00001291 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.46604 3.47962 2.69190 2.64736 2.81225 2.80767 2.81043 2.79913 2.80133 2.78652 2.55246 2.58427 2.95779 2.88608 2.12312 2.90399 2.11809 2.08496 2.90114 2.08454 2.11526 2.11684 2.09141 2.09082 2.11654 2.88003 2.08931 2.09348 2.68369 2.67436 2.68482 2.68997 2.67874 2.08832 2.08854 2.11729 2.66352 2.06403 2.68546 2.66258 2.07432 2.66127 2.06903 2.66132 2.66043 2.07176 2.06664 2.67061 2.06957 2.06996 2.68233 2.65839 2.06470 2.68290 2.06907 2.66342 2.07051 2.06651 1.94960 2.15217 1.95878 1.96989 1.91798 1.91875 1.96107 1.96264 2.04986 1.95806 1.96754 1.91551 1.92597 1.84358 1.84559 1.93240 1.93685 1.90928 1.90171 1.89041 1.89216 1.92760 1.90254 1.94206 1.90396 1.90276 1.88408 1.93251 1.94712 1.89881 1.89388 1.90555 1.88504 1.93135 1.89757 1.94554 1.90569 1.89589 1.88696 2.05801 1.89546 1.86291 1.87456 1.91756 1.84427 2.15064 2.05990 2.07093 2.19783 2.04026 2.04454 2.19937 1.98352 2.09521 1.91394 1.91475 1.97871 1.88548 1.88417 1.88427 2.10744 2.07916 2.09587 2.24483 1.93576 2.10190 2.14337 2.05826 2.08155 2.11043 2.08454 2.08818 2.15928 2.01277 2.10667 2.11339 2.08218 2.08759 2.07518 2.11897 2.08889 2.07863 2.09929 2.10526 2.08452 2.09028 2.10837 2.10582 2.00981 2.16713 2.05074 2.09163 2.14081 2.08590 2.09378 2.10350 2.14999 2.01787 2.11532 2.06274 2.11952 2.10092 -0.72957 2.52099 0.26593 -2.91619 -0.74231 2.50032 -0.13701 3.03466 1.05008 -3.04594 -0.99374 -3.05424 -0.86708 1.18512 -3.07754 1.09151 -0.99547 0.99845 -1.11570 3.08051 3.07863 0.98706 -1.08884 -1.00364 -3.09520 1.11208 1.00313 -1.10811 3.09730 -3.08008 1.09187 -0.98592 -1.01050 -3.10335 1.10143 3.07360 0.98075 -1.09765 3.08930 1.02115 -1.08672 -1.01789 -3.08604 1.08927 -3.10463 0.00406 -0.00066 3.13816 0.64754 -1.48834 2.81386 -1.56224 2.58507 0.60408 2.73394 0.59807 -1.38292 -1.13382 2.07171 1.07066 -2.00701 3.05637 -0.02129 -1.00541 1.13707 -3.09554 1.12938 -3.01132 -0.96075 -3.09881 -0.95633 1.09425 1.01718 3.10517 -1.12392 3.10790 -1.08731 0.96679 -1.12172 0.96627 3.02036 0.76812 -2.41042 2.91458 -0.26397 -1.37071 1.73392 0.16648 -3.09045 -3.03943 -0.01317 3.11428 -0.06797 0.03363 3.13456 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0.00002 0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00006 0.00005 0.00019 0.00000 -0.00008 -0.00006 -0.00001 -0.00006 -0.00008 -0.00013 0.00022 0.00019 -0.00018 -0.00001 -0.00006 0.00018 -0.00011 0.00000 0.00000 0.00007 -0.00003 -0.00003 -0.00002 -0.00013 0.00008 0.00003 0.00004 0.00000 -0.00005 0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00112 -0.00099 -0.00011 0.00006 -0.00006 0.00000 0.00015 0.00002 -0.00017 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00044 -0.00036 -0.00008 0.00007 -0.00007 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00095 -0.00107 0.00136 0.00129 0.00701 0.00675 0.00240 0.00222 -0.00069 -0.00069 -0.00066 -0.00031 -0.00031 -0.00028 0.00023 0.00025 0.00020 -0.00010 -0.00009 -0.00014 -0.00036 -0.00032 -0.00038 0.00009 0.00013 0.00007 0.00013 0.00021 0.00014 0.00035 0.00043 0.00035 -0.00010 -0.00011 -0.00020 -0.00032 -0.00033 -0.00041 -0.00018 -0.00014 -0.00016 0.00000 0.00003 0.00002 -0.00001 0.00019 -0.00013 -0.00004 0.00074 0.00068 0.00079 0.00069 0.00063 0.00074 0.00081 0.00075 0.00086 0.00075 0.00074 0.00083 0.00082 0.00066 0.00065 0.00004 -0.00001 0.00003 0.00007 0.00002 0.00006 0.00003 -0.00001 0.00003 -0.00004 -0.00005 -0.00001 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00002 -0.00126 -0.00133 -0.00118 -0.00124 -0.00129 -0.00135 -0.00038 -0.00024 -0.00037 -0.00023 0.00000 -0.00042 0.00000 -0.00043 -0.00006 0.00002 0.00001 0.00009 0.00001 0.00005 -0.00004 -0.00001 0.00037 0.00024 0.00025 0.00013 -0.00001 0.00022 0.00042 0.00065 0.00000 0.00005 -0.00006 -0.00001 -0.00003 -0.00005 -0.00007 -0.00008 -0.00003 -0.00017 0.00009 -0.00005 0.00014 0.00026 -0.00020 -0.00007 -0.00001 0.00000 -0.00007 -0.00005 0.00006 0.00004 0.00007 0.00006 0.00010 0.00014 -0.00010 -0.00007 -0.00006 0.00000 -0.00009 -0.00003 0.00011 0.00004 0.00005 -0.00002 -0.00001 0.00005 -0.00011 -0.00004 3.46590 3.47959 2.69180 2.64719 2.81216 2.80759 2.81035 2.79909 2.80126 2.78648 2.55247 2.58435 2.95777 2.88616 2.12311 2.90403 2.11809 2.08496 2.90117 2.08455 2.11525 2.11683 2.09140 2.09082 2.11653 2.88013 2.08932 2.09349 2.68363 2.67446 2.68486 2.69001 2.67880 2.08833 2.08855 2.11730 2.66361 2.06391 2.68552 2.66256 2.07432 2.66115 2.06903 2.66150 2.66040 2.07177 2.06665 2.67064 2.06957 2.06996 2.68242 2.65832 2.06470 2.68294 2.06907 2.66337 2.07051 2.06652 1.94928 2.15366 1.95904 1.96994 1.91808 1.91877 1.96117 1.96274 2.04987 1.95814 1.96757 1.91559 1.92590 1.84347 1.84557 1.93237 1.93690 1.90931 1.90169 1.89038 1.89216 1.92761 1.90254 1.94204 1.90392 1.90275 1.88414 1.93248 1.94712 1.89882 1.89384 1.90557 1.88509 1.93129 1.89758 1.94557 1.90572 1.89584 1.88701 2.05820 1.89545 1.86283 1.87450 1.91754 1.84422 2.15055 2.05977 2.07114 2.19802 2.04008 2.04453 2.19931 1.98370 2.09509 1.91395 1.91475 1.97878 1.88546 1.88414 1.88425 2.10730 2.07924 2.09590 2.24487 1.93577 2.10185 2.14340 2.05822 2.08156 2.11042 2.08452 2.08821 2.16040 2.01178 2.10656 2.11345 2.08212 2.08759 2.07533 2.11899 2.08872 2.07862 2.09931 2.10525 2.08450 2.09031 2.10836 2.10626 2.00945 2.16705 2.05081 2.09157 2.14081 2.08589 2.09381 2.10348 2.15001 2.01783 2.11534 2.06273 2.11951 2.10095 -0.73052 2.51992 0.26729 -2.91491 -0.73529 2.50707 -0.13461 3.03688 1.04939 -3.04664 -0.99440 -3.05455 -0.86739 1.18484 -3.07731 1.09175 -0.99527 0.99834 -1.11579 3.08037 3.07827 0.98674 -1.08922 -1.00355 -3.09507 1.11216 1.00326 -1.10790 3.09743 -3.07974 1.09229 -0.98556 -1.01060 -3.10346 1.10123 3.07328 0.98042 -1.09807 3.08913 1.02101 -1.08688 -1.01789 -3.08601 1.08929 -3.10463 0.00425 -0.00080 3.13812 0.64828 -1.48765 2.81465 -1.56155 2.58570 0.60482 2.73475 0.59883 -1.38206 -1.13306 2.07244 1.07149 -2.00619 3.05703 -0.02065 -1.00538 1.13706 -3.09551 1.12945 -3.01130 -0.96069 -3.09877 -0.95634 1.09428 1.01714 3.10512 -1.12393 3.10784 -1.08738 0.96676 -1.12173 0.96624 3.02038 0.76686 -2.41175 2.91340 -0.26521 -1.37200 1.73257 0.16610 -3.09069 -3.03980 -0.01341 3.11428 -0.06840 0.03363 3.13413 -0.07588 3.10970 3.10282 0.00521 -3.10985 0.02983 -0.00194 3.13775 3.02953 -0.12033 -0.01038 3.12294 -3.06602 -0.03042 0.11706 -3.13054 -3.10811 0.04126 -0.00330 -3.13711 -0.00336 3.13887 3.14017 -0.00079 0.01408 3.13754 -3.11922 0.00423 3.05037 -0.07341 0.00617 -3.11761 -0.00214 -3.13862 3.13166 -0.00483 0.00536 -3.14139 -3.13687 -0.00043 3.10631 -0.03203 -0.00422 3.14063 0.00068 -3.14053 3.13892 -0.00229 0.00239 -3.14093 -3.13958 0.00028 -0.00245 3.14086 -3.14122 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.052915 0.006559 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.226763e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 14 17 20 25 6 7 8 9 10 15 25 28 11 12 30 9 31 32 10 33 34 35 36 37 38 13 39 40 14 16 17 18 19 41 42 43 20 44 21 23 45 22 46 22 24 47 48 24 49 50 26 27 51 29 52 29 53 54 1.8341 1.8413 1.4245 1.4009 1.4882 1.4858 1.4872 1.4812 1.4824 1.4746 1.3507 1.3675 1.5652 1.5272 1.1235 1.5367 1.1208 1.1033 1.5352 1.1031 1.1193 1.1202 1.1067 1.1064 1.12 1.524 1.1056 1.1078 1.4201 1.4152 1.4207 1.4235 1.4175 1.1051 1.1052 1.1204 1.4095 1.0922 1.4211 1.409 1.0977 1.4083 1.0949 1.4083 1.4078 1.0963 1.0936 1.4132 1.0952 1.0954 1.4194 1.4068 1.0926 1.4197 1.0949 1.4094 1.0957 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 20 6 6 7 9 9 10 25 3 3 3 11 11 12 3 3 3 9 9 31 3 3 3 10 10 33 4 4 4 7 7 35 4 4 4 8 8 37 6 6 6 13 13 39 6 6 14 11 11 17 1 1 12 4 4 4 41 41 42 12 12 20 1 1 13 13 13 23 14 14 22 2 2 16 17 17 24 19 19 20 18 18 24 21 21 23 2 2 5 25 25 27 26 26 29 5 5 29 27 27 28 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 17 25 7 8 8 10 15 15 28 11 12 30 12 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 40 39 40 40 14 16 16 17 18 18 12 19 19 41 42 43 42 43 43 20 44 44 13 21 21 23 45 45 22 46 46 16 22 22 24 47 47 20 48 48 24 49 49 23 50 50 5 26 26 27 51 51 29 52 52 29 53 53 28 54 54 111.7037 123.3103 112.23 112.8666 109.8921 109.9365 112.3609 112.451 117.4483 112.1885 112.7317 109.7508 110.3502 105.6291 105.7447 110.7182 110.9731 109.3935 108.9599 108.3128 108.413 110.4434 109.0076 111.272 109.0889 109.0199 107.9496 110.7246 111.5616 108.7938 108.5116 109.1797 108.0047 110.6582 108.723 111.4714 109.1877 108.6268 108.1147 117.9154 108.6016 106.737 107.4044 109.8678 105.6691 123.2223 118.0238 118.6553 125.9264 116.8981 117.1437 126.0147 113.6474 120.0465 109.6609 109.7071 113.3718 108.0301 107.955 107.961 120.7473 119.1271 120.0845 128.6191 110.911 120.4301 122.8059 117.9298 119.2642 120.9188 119.4354 119.6442 123.7176 115.3234 120.7032 121.0885 119.3001 119.6099 118.8992 121.408 119.6848 119.0967 120.2805 120.6227 119.434 119.7645 120.8009 120.6547 115.1534 124.1675 117.4987 119.8418 122.6592 119.5135 119.9646 120.5218 123.1852 115.6156 121.199 118.1861 121.4398 120.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 25 25 20 20 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 28 28 25 25 3 3 3 12 12 12 30 30 30 3 3 11 11 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 6 6 39 39 40 40 6 6 16 16 6 6 14 14 11 11 18 18 11 11 17 17 1 1 12 12 12 12 44 44 1 1 13 13 13 13 45 45 14 14 46 46 2 2 16 16 17 17 47 47 18 18 49 49 2 2 5 5 25 25 51 51 26 26 52 52 5 5 53 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 17 17 20 20 25 25 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 15 15 15 15 15 15 25 25 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 12 19 13 21 16 22 5 26 11 12 30 11 12 30 9 31 32 9 31 32 10 33 34 10 33 34 7 35 36 7 35 36 8 37 38 8 37 38 41 42 43 41 42 43 2 26 29 53 13 39 40 13 39 40 13 39 40 14 16 14 16 14 16 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 17 18 17 18 17 18 1 19 1 19 20 44 20 44 1 21 1 21 23 45 23 45 22 46 22 46 2 22 2 22 24 47 24 47 24 49 24 49 20 48 20 48 19 48 19 48 23 50 23 50 21 50 21 50 27 51 27 51 29 52 29 52 28 54 28 54 27 54 27 -41.8013 144.4418 15.2365 -167.0856 -42.5311 143.2579 -7.8502 173.8731 60.1652 -174.5197 -56.9374 -174.995 -49.6799 67.9024 -176.3299 62.5388 -57.0364 57.2067 -63.9247 176.5001 176.3925 56.5545 -62.3857 -57.5041 -177.3422 63.7177 57.475 -63.4899 177.462 -176.4757 62.5593 -56.4888 -57.8973 -177.8089 63.1073 176.1045 56.1929 -62.8908 177.004 58.5077 -62.2645 -58.3208 -176.8171 62.4107 -177.8821 0.2325 -0.0381 179.8036 37.1011 -85.2754 161.2222 -89.5099 148.1137 34.6113 156.6435 34.267 -79.2354 -64.9629 118.7 61.3441 -114.993 175.1172 -1.2199 -57.6059 65.1492 -177.3616 64.7088 -172.5361 -55.047 -177.5485 -54.7934 62.6958 58.2804 177.9129 -64.3961 178.0694 -62.298 55.3929 -64.2696 55.3629 173.0539 44.0102 -138.1072 166.9932 -15.1241 -78.5362 99.3465 9.5383 -177.07 -174.1465 -0.7548 178.4351 -3.8945 1.9268 179.5972 -4.3441 178.1717 177.7779 0.2936 -178.182 1.7066 -0.1087 179.7799 173.5583 -6.9084 -0.6093 178.9239 -175.669 -1.7559 6.6828 -179.404 -178.0814 2.3612 -0.1853 -179.7428 -0.1907 179.8466 179.9221 -0.0406 0.8089 179.7775 -178.7234 0.2453 174.7655 -4.2212 0.3651 -178.6217 -0.1218 -179.8301 179.4344 -0.274 0.3038 -179.9909 -179.7336 -0.0284 177.9723 -1.8429 -0.2359 179.9489 0.0424 -179.9391 179.852 -0.1295 0.1308 -179.9645 -179.8878 0.0169 -0.1393 179.9549 -179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.3412999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.8728 -0.7725 -1.4283 2.4787 -145.9158 -177.8116 -170.5172 1.2390 -2.6820 0.5601 18.8324 -13.0634 -5.7690 1.2390 -2.6820 0.5601 196.4418 8.2515 -29.4627 42.5793 -6.5350 -55.9100 -3.4845 18.4937 16.1866 10.7077 -11161.0859 -4392.2447 -1419.2926 -302.7696 -124.2883 -112.0922 -109.1586 301.8275 -38.9892 -2804.5848 -2413.8903 -919.8207 44.2784 50.4233 -60.9479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.3412999999997 AuxInfo=1/0/N:15,23,24,27,29,18,21,26,22,19,28,9,10,7,8,11,16,13,20,12,6,17,14,25,5,4,3,2,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2/rA:54SONNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s11;s1s12;s4;s12;s1s13;s13;s14;s2s16;s17;s19s20;s18;s21s23;s2s5;s25;s26;s5;s27s28;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405656 0.0912750 0.0755410 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= 325 326 326 326 327 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 132011 LenC2= 21464 LenP2D= 64608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.88D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 326 326 326 326 326 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1564.94460257801 -1565.06300399680 -0.118401418792 -1565.33409009962 -0.271086102821 -1565.34401563192 -0.009925532298 -1565.38049616148 -0.036480529555 -1565.38270743707 -0.002211275600 -1565.38292435008 -0.000216913007 -1565.38296850823 -0.000044158145 -1565.38297291312 -0.000004404893 -1565.38293750858 0.000035404541 -1565.38295239733 -0.000014888747 -1565.38295011687 0.000002280459 -1565.38295285394 -0.000002737074 -1565.38295288123 -0.000000027285 -1565.38295288294 -0.000000001717 -1565.38295288328 -0.000000000335 -1565.38295288333 -0.000000000051 -1565.38295288326 0.000000000069 -1565.38295288 18 1.559366984896e+03 -9.413857244419e+03 3.413097210587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 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. 7.36799443e-01 -3.03927751e-01 -5.61944321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.009378348 0.000350012 0.039647299 -0.000901555 0.006172923 0.000143573 0.009497339 -0.005887776 -0.013605274 -0.011582777 0.004127697 0.012732573 0.000606893 0.007049162 0.001004169 0.001630183 -0.003564316 0.005148716 -0.009435289 0.006897338 0.007775021 -0.005685843 0.005963816 0.010934050 0.008002115 -0.005385767 -0.007630223 0.006485690 -0.004940282 -0.009275133 0.004403921 0.005100089 -0.014544108 0.008316464 -0.012919657 -0.014403297 -0.001380852 -0.002570175 -0.014497710 0.009522115 0.004771518 -0.003254847 0.011307478 -0.003737545 -0.012377961 -0.002307852 0.001012127 -0.001661217 -0.009688517 0.001430582 -0.003260772 0.001904863 -0.000256919 -0.000145252 0.002401903 0.004656328 0.007912778 0.008353194 0.009662797 0.006369407 -0.007236574 0.000663835 0.004275859 0.000246792 -0.001678995 -0.001173281 -0.011916823 0.000775001 -0.005536487 -0.008254070 0.000536957 0.002768927 0.006717903 -0.009149825 -0.003555958 -0.004682161 0.001194058 0.001208688 0.012046469 0.001732369 -0.003318292 -0.005538268 -0.003176994 0.001062851 0.003593714 -0.009803001 -0.001553286 -0.000589219 0.001181357 0.005476567 0.004453366 -0.001684525 -0.000277856 0.002352778 -0.002134725 0.002625029 -0.003196829 -0.002304514 -0.003447387 -0.000130254 -0.001428853 -0.003596920 0.000258825 0.001740450 0.003271740 0.001584710 0.000325307 0.000971185 -0.001204661 0.000639352 -0.001666079 -0.003595528 0.001752674 -0.000025283 -0.003478875 0.001069338 0.003371491 0.001841252 -0.005016653 0.000282485 0.001727623 -0.000829006 0.001937743 -0.002184477 -0.000808730 -0.001636034 -0.005834026 0.006143317 0.006580823 -0.000892259 -0.000777890 -0.001292333 0.002005100 -0.000865371 -0.005082985 -0.002255050 -0.000110204 0.000120603 0.001535877 0.000473789 0.002434621 0.002945245 0.001949197 0.000636350 -0.004273700 0.000130945 -0.002924551 -0.004377830 0.000694121 0.002691540 0.000129523 0.004086081 0.000368348 0.002601476 0.000723004 -0.000650147 0.001039878 0.000602465 -0.000228545 0.002488956 -0.004576286 -0.001131214 0.039647299 0.006167601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.39817976658 -1565.39814185235 0.000037914231 -1565.39849594135 -0.000354088992 -1565.39850722191 -0.000011280561 -1565.39850551113 0.000001710775 -1565.39850777922 -0.000002268092 -1565.39850786983 -0.000000090611 -1565.39850787101 -0.000000001178 -1565.39850787129 -0.000000000276 -1565.39850787136 -0.000000000073 -1565.39850787146 -0.000000000102 -1565.39850787 11 1.558439254889e+03 -9.333620676989e+03 3.373485225174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 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. (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 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V V V V V V V V V V V V V V V V V V -88.088738 -18.811514 -14.009584 -13.982487 -13.977914 -10.006313 -9.969368 -9.949848 -9.937832 -9.936102 -9.935451 -9.935320 -9.926273 -9.922338 -9.920848 -9.917529 -9.913135 -9.911045 -9.908358 -9.908031 -9.907078 -9.904830 -9.904161 -9.903467 -9.903157 -9.902931 -9.902124 -9.901760 -9.900600 -7.690215 -5.713888 -5.707803 -5.699520 -0.997366 -0.876361 -0.851212 -0.818017 -0.791055 -0.780686 -0.743946 -0.728498 -0.717899 -0.704285 -0.692394 -0.677987 -0.675773 -0.659242 -0.635843 -0.622139 -0.592465 -0.587123 -0.584768 -0.565041 -0.557201 -0.549966 -0.540554 -0.521926 -0.514348 -0.493932 -0.477111 -0.467827 -0.457840 -0.445681 -0.441840 -0.433610 -0.425110 -0.412853 -0.410980 -0.406144 -0.400889 -0.400121 -0.398190 -0.394170 -0.385778 -0.381595 -0.381093 -0.370638 -0.369450 -0.363120 -0.357187 -0.351656 -0.344642 -0.343100 -0.340947 -0.334571 -0.326068 -0.320815 -0.314632 -0.312039 -0.310835 -0.306184 -0.296759 -0.295229 -0.293006 -0.280792 -0.279468 -0.275506 -0.268304 -0.256840 -0.237429 -0.230822 -0.220523 -0.216856 -0.209375 -0.174476 -0.157286 -0.153177 -0.069927 -0.056005 -0.043555 -0.037992 -0.034702 -0.026724 0.025173 0.029593 0.063814 0.074659 0.081186 0.082220 0.087256 0.095921 0.100358 0.105816 0.109406 0.114458 0.117895 0.118642 0.122779 0.124789 0.126631 0.133316 0.135248 0.138501 0.139905 0.145090 0.148055 0.151389 0.157397 0.158330 0.163556 0.166063 0.172085 0.172388 0.178657 0.182451 0.186005 0.188574 0.193164 0.197872 0.202410 0.204820 0.210931 0.213618 0.215090 0.220672 0.224449 0.226962 0.231435 0.233504 0.242216 0.246568 0.252260 0.257596 0.258666 0.263209 0.265166 0.276821 0.278674 0.281858 0.291344 0.293771 0.298954 0.304762 0.311343 0.314027 0.318423 0.322064 0.324559 0.328352 0.334196 0.335994 0.344791 0.346990 0.349535 0.351138 0.353655 0.360546 0.363349 0.365877 0.368527 0.371208 0.372773 0.377502 0.379295 0.381564 0.388665 0.391996 0.393773 0.394705 0.397569 0.399474 0.404975 0.409000 0.412577 0.416176 0.424632 0.427296 0.432386 0.438923 0.439410 0.449130 0.455665 0.459897 0.464130 0.467355 0.472732 0.481164 0.485645 0.498920 0.505025 0.511364 0.529143 0.532956 0.535756 0.548062 0.558432 0.561558 0.568786 0.573602 0.580228 0.590942 0.592542 0.606135 0.611637 0.619871 0.623172 0.626640 0.631535 0.636975 0.643037 0.655248 0.664064 0.683309 0.694710 0.698245 0.703233 0.725289 0.744695 0.765306 0.774801 0.776351 0.797745 0.806964 0.825754 0.843644 0.847916 0.854891 0.861652 0.873624 0.879336 0.890114 0.895472 0.908180 0.910347 0.916199 0.932040 0.937162 0.947082 0.949565 0.959483 0.967135 0.972205 0.981108 0.988076 1.000292 1.018893 1.021682 1.029192 1.043916 1.048506 1.049952 1.068877 1.080691 1.094065 1.103963 1.113384 1.121132 1.140694 1.153444 1.159343 1.161354 1.164337 1.175627 1.182925 1.197910 1.206020 1.222593 1.232476 1.242890 1.253892 1.263404 1.293982 1.312172 1.319762 1.365610 1.377558 1.404701 1.420910 1.469215 1.492071 1.513535 1.543887 1.549229 1.679430 1.784521 5.150689 5.202358 5.334828 7.593549 22.295608 22.317229 22.355691 22.455118 22.517105 22.526924 22.542788 22.553813 22.577712 22.583665 22.595905 22.602013 22.616478 22.637121 22.656563 22.676684 22.683788 22.701782 22.706449 22.710071 22.712238 22.719515 22.790661 22.803588 31.525256 31.541470 31.575880 41.555933 191.872043 121.095799 29.115160 22.045452 22.048534 22.049569 15.957128 15.956537 15.956314 15.953990 15.954720 15.956426 15.957828 15.954471 15.955507 15.953617 15.955548 15.954373 15.954125 15.952694 15.956991 15.957510 15.957539 15.954492 15.955986 15.956939 15.955729 15.954594 15.957638 15.955766 18.392335 17.450554 17.461266 17.472531 2.520926 1.935957 1.645026 1.735057 1.625941 1.516078 1.701480 1.748591 1.618265 1.751378 1.573785 1.535123 1.670803 1.601112 1.698061 1.758591 1.583120 1.593932 1.774940 1.490604 1.539160 1.479721 1.467998 1.596662 1.545175 1.446099 1.283061 1.299181 1.182887 1.351365 1.302197 1.227016 1.422997 1.300169 1.320785 1.348174 1.132287 1.175951 1.188783 1.363286 1.317819 1.329262 1.196736 1.312939 1.193954 1.397661 1.446350 1.291658 1.340521 1.254234 1.217804 1.429205 1.282070 1.259793 1.485695 1.490340 1.284316 1.536693 1.441853 1.239779 1.471776 1.545540 1.620373 1.556232 1.338947 1.456713 1.324933 1.421601 1.657892 1.248980 1.627280 1.711747 1.731629 1.637913 1.586657 1.542461 1.499048 1.605406 1.399372 1.610796 2.263456 2.254169 2.155399 1.809162 1.352733 1.591171 1.453617 1.582032 1.347859 1.317693 1.388195 1.503761 1.322722 1.471466 1.273785 1.275628 1.309164 1.233726 1.245125 1.175777 1.182117 1.335038 1.341868 1.308716 1.377889 1.430247 1.400718 1.376611 1.567259 1.388336 1.560113 1.278786 1.267494 1.339563 1.417379 1.213165 1.392018 1.313870 1.416762 1.424214 1.250975 1.379883 1.409051 1.622297 1.254966 1.316823 1.417536 1.373939 1.203871 1.512518 1.568119 1.452906 1.356341 1.271909 1.534383 1.344929 1.371200 1.505915 1.504817 1.581067 1.420379 1.547639 1.789584 1.737266 1.738211 1.761366 1.658691 1.655663 1.652737 1.702952 1.717379 1.993642 1.763177 1.700370 2.009296 1.918343 1.843453 1.648472 1.983013 1.810836 2.020734 1.749182 1.893385 1.782038 1.855928 1.791461 1.839380 1.965883 1.788675 2.013400 1.820402 2.100692 1.972967 2.148501 2.278600 1.995132 2.290169 2.017501 2.334520 1.911155 2.205262 2.144616 2.145845 2.007619 2.287020 1.832707 1.875995 2.163910 2.198431 1.997483 2.308317 2.096864 2.041395 2.240373 2.270957 2.203407 1.981229 2.291308 2.849210 1.963170 2.614725 2.795847 2.509703 2.852042 2.485640 2.480176 2.583112 2.196263 2.386472 2.148242 2.398904 2.301285 2.310585 2.196505 2.217915 2.325576 2.380820 2.375057 2.401638 2.351803 2.547536 2.460280 2.848903 2.589706 2.684170 2.706593 2.803411 2.745838 2.528917 2.796702 2.884814 2.591589 2.877340 2.938951 2.899417 2.887209 2.856549 2.817047 2.887910 2.818202 2.860470 2.924553 2.915416 2.817782 2.847169 2.978651 2.687501 2.884280 2.826145 2.779879 2.717885 2.817135 2.857694 2.918028 2.782260 2.811106 2.683540 2.745601 2.716432 2.713069 2.841327 2.695668 2.790529 2.745225 2.785879 2.987540 2.842802 3.000585 2.873168 2.751724 2.962992 3.012336 3.231576 2.891264 2.923079 3.587150 3.113723 3.204059 3.830329 3.061852 3.942035 5.454677 13.852691 13.856349 13.884028 29.856625 57.406338 57.407925 57.404361 57.406863 57.402289 57.399267 57.405162 57.408900 57.405313 57.406250 57.400563 57.412165 57.394526 57.393414 57.395726 57.394544 57.398761 57.394118 57.391474 57.387020 57.394224 57.394037 57.384134 57.390945 80.071099 80.073285 80.072293 105.841636 495.439975 1.558439254889D+03 PT18551.400S 2017-11-15T03:45:47.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74099 1.22740 0.97738 1.00629 1.07703 0.83827 1.78979 1.81049 1.79823 0.21130 0.20862 0.21067 0.60253 0.85963 0.70275 0.25783 0.88059 0.58350 1.13223 0.85942 0.93920 0.89722 1.02921 1.17090 1.27289 0.20448 0.34545 0.43586 1.15954 0.83067 0.83673 0.81832 1.00753 0.92991 1.03182 0.16986 0.12374 0.19920 1.15955 0.83073 0.84396 0.76376 0.99714 0.94236 1.02597 0.17989 0.11620 0.21298 1.15969 0.83037 0.88234 0.73582 1.13607 0.92611 0.88486 0.28337 -0.09381 0.30334 1.17436 0.81391 0.72474 0.64376 0.87739 0.83819 0.87731 0.09165 0.03095 0.13117 1.17432 0.81409 0.72988 0.64577 0.88797 0.88120 0.86219 0.13802 0.08038 0.14509 1.17433 0.81412 0.73059 0.64652 0.86089 0.87356 0.89620 0.12291 0.08268 0.14387 1.17435 0.81414 0.73145 0.64042 0.85909 0.87141 0.89283 0.14178 0.12175 0.15055 1.17435 0.81413 0.73079 0.64400 0.88252 0.87802 0.86344 0.14314 0.12844 0.14615 1.17423 0.81406 0.71878 0.69493 0.88421 0.89913 0.90612 0.10767 0.22346 0.22933 1.17433 0.81374 0.75236 0.37756 0.91607 0.81626 0.87541 -0.24825 0.07776 -0.20888 1.17432 0.81389 0.75487 0.32908 0.91444 0.78996 0.90519 -0.11545 0.16950 -0.39829 1.17426 0.81375 0.73524 0.71310 0.86517 0.86799 0.91164 0.06468 0.22798 0.06281 1.17429 0.81430 0.73624 0.67794 0.91119 0.86157 0.90732 0.19755 0.14951 0.19449 1.17430 0.81391 0.75090 0.54318 0.91697 0.84215 0.88990 0.14084 0.22917 0.28007 1.17431 0.81376 0.74245 0.70804 0.88764 0.81998 0.91965 0.05396 0.24987 -0.03033 1.17436 0.81400 0.75375 0.53155 0.92268 0.77317 0.93375 0.05655 0.25997 0.23188 1.17435 0.81400 0.75157 0.52595 0.91806 0.82355 0.88854 -0.03517 0.18061 0.19989 1.17440 0.81395 0.77322 0.30649 0.74762 0.89364 0.91216 -0.02568 0.07930 -0.06420 1.17433 0.81403 0.75061 0.53039 0.90877 0.78258 0.94432 -0.02754 0.23673 0.19111 1.17433 0.81403 0.74931 0.57331 0.93331 0.83567 0.87136 0.09854 0.21553 0.16465 1.17436 0.81413 0.75281 0.51097 0.93504 0.77286 0.92225 0.10965 0.24441 0.01579 1.17438 0.81413 0.75428 0.52500 0.93596 0.76567 0.92148 0.11361 0.24187 0.00025 1.17441 0.81414 0.78540 0.25903 0.88059 0.83775 0.81364 0.09063 0.01817 0.17875 1.17432 0.81412 0.75214 0.52037 0.89185 0.95616 0.79520 0.04870 0.17519 0.21484 1.17443 0.81416 0.76311 0.48151 0.93703 0.92350 0.74906 0.14498 -0.05911 0.22205 1.17443 0.81419 0.77024 0.48840 0.89529 0.92716 0.76015 0.15282 0.13121 0.21436 1.17434 0.81419 0.75391 0.50040 0.91554 0.92879 0.79288 0.04079 0.03814 0.24005 0.51236 0.27553 0.51253 0.29351 0.51500 0.25921 0.51160 0.25993 0.51221 0.28954 0.51073 0.28481 0.51438 0.28423 0.51405 0.28285 0.51101 0.28767 0.51491 0.25246 0.50701 0.24295 0.51460 0.26196 0.51472 0.26212 0.51577 0.28630 0.51305 0.20859 0.52075 0.23968 0.51478 0.22655 0.51686 0.23209 0.51370 0.22182 0.51985 0.25012 0.51960 0.24795 0.51313 0.22066 0.51680 0.23997 0.51543 0.24136 0.51653 0.24872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 0.216695 -0.286845 -0.107332 -0.072548 -0.048166 -0.203440 -0.358926 -0.345671 -0.397773 -0.404972 -0.651926 0.653639 0.662496 -0.436620 -0.624374 -0.581383 -0.339332 -0.451662 -0.241340 0.389113 -0.305332 -0.430037 -0.252255 -0.246635 0.147473 -0.342889 -0.150720 -0.328264 -0.199045 0.212113 0.193958 0.225793 0.228466 0.198248 0.204463 0.201397 0.203103 0.201316 0.232630 0.250036 0.223432 0.223155 0.197936 0.278362 0.239573 0.258667 0.251055 0.264478 0.230034 0.232454 0.266207 0.243231 0.243208 0.234756 0.00000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74104 1.22733 0.97836 1.00612 1.08150 0.86235 1.78843 1.81095 1.79605 0.21191 0.20891 0.21136 0.57879 0.86012 0.66807 0.30116 0.91574 0.59666 1.13226 0.85942 0.93957 0.90267 1.02391 1.16971 1.26082 0.22392 0.35871 0.43213 1.15942 0.83081 0.82890 0.79625 1.03236 0.93520 1.03686 0.17514 0.11588 0.18735 1.15942 0.83089 0.83500 0.73168 1.03047 0.94280 1.03435 0.19979 0.09264 0.20299 1.15968 0.83039 0.88181 0.73234 1.13202 0.92910 0.88920 0.28799 -0.09345 0.29159 1.17436 0.81391 0.72439 0.64723 0.88003 0.83491 0.87647 0.08351 0.03537 0.10322 1.17431 0.81411 0.73032 0.63865 0.89565 0.88159 0.86186 0.13967 0.07323 0.14555 1.17431 0.81412 0.73115 0.63966 0.86437 0.87876 0.89636 0.12408 0.07912 0.14060 1.17433 0.81415 0.73126 0.63573 0.86296 0.87509 0.89309 0.14384 0.11819 0.14791 1.17433 0.81414 0.73081 0.63844 0.89118 0.87848 0.86219 0.14828 0.12196 0.14136 1.17426 0.81407 0.71973 0.69946 0.87512 0.90286 0.89957 0.10513 0.22762 0.21659 1.17437 0.81377 0.75187 0.40916 0.90897 0.81402 0.86512 -0.25834 0.07063 -0.18181 1.17438 0.81393 0.75424 0.37311 0.90451 0.78197 0.89387 -0.10978 0.16955 -0.38694 1.17439 0.81378 0.73255 0.74498 0.83266 0.85474 0.89235 0.07455 0.21403 0.06568 1.17430 0.81432 0.73531 0.68066 0.91066 0.85288 0.91116 0.19889 0.13697 0.19934 1.17433 0.81392 0.75068 0.55555 0.90920 0.84009 0.88514 0.13389 0.23526 0.27521 1.17444 0.81379 0.73871 0.74673 0.86629 0.80959 0.88707 0.06617 0.24911 -0.02936 1.17440 0.81403 0.75319 0.54624 0.91349 0.77506 0.92313 0.04956 0.26298 0.21895 1.17438 0.81403 0.75217 0.53532 0.90842 0.82475 0.88230 -0.03734 0.18462 0.19786 1.17443 0.81400 0.77148 0.31642 0.74134 0.88901 0.90498 -0.01993 0.08087 -0.05699 1.17437 0.81406 0.75156 0.53737 0.89812 0.78113 0.93824 -0.03773 0.23849 0.18366 1.17435 0.81405 0.74890 0.58151 0.92539 0.83665 0.86560 0.09645 0.21386 0.16552 1.17439 0.81415 0.75279 0.52376 0.92489 0.77134 0.91542 0.10298 0.23848 0.03264 1.17441 0.81415 0.75444 0.53529 0.92768 0.76690 0.91131 0.11902 0.24056 0.00127 1.17443 0.81416 0.78418 0.26585 0.87444 0.83437 0.81160 0.09634 0.02087 0.17088 1.17434 0.81415 0.75233 0.52916 0.88346 0.95002 0.79559 0.05550 0.17339 0.20690 1.17446 0.81419 0.76302 0.49411 0.92666 0.91275 0.75304 0.14668 -0.04945 0.21643 1.17444 0.81421 0.77061 0.48934 0.89000 0.92351 0.76273 0.15253 0.13212 0.21198 1.17438 0.81421 0.75428 0.51142 0.90560 0.92143 0.79281 0.04283 0.04085 0.23703 0.51444 0.28516 0.50982 0.30602 0.51792 0.25667 0.51490 0.25584 0.50990 0.30191 0.50850 0.29616 0.51555 0.28233 0.51543 0.28113 0.50865 0.29741 0.51654 0.25580 0.50928 0.24131 0.51329 0.26574 0.51333 0.26641 0.50865 0.30396 0.51179 0.21393 0.51700 0.25469 0.51362 0.23233 0.51477 0.24126 0.51123 0.22954 0.51606 0.25592 0.51581 0.25470 0.51029 0.22778 0.51449 0.24296 0.51575 0.24031 0.51290 0.25362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 0.155142 -0.303130 -0.098156 -0.060043 -0.040675 -0.173399 -0.354932 -0.342543 -0.396561 -0.401178 -0.634412 0.632221 0.631160 -0.399707 -0.614475 -0.573275 -0.322530 -0.431026 -0.236499 0.384391 -0.279276 -0.422283 -0.250843 -0.245038 0.152883 -0.334848 -0.151888 -0.321464 -0.194841 0.200406 0.184164 0.225413 0.229261 0.188190 0.195340 0.202125 0.203444 0.193939 0.227661 0.249411 0.220972 0.220261 0.187387 0.274279 0.228306 0.254048 0.243977 0.259229 0.228015 0.229490 0.261932 0.242547 0.243940 0.233486 0.00000 8.33799795e-01 -3.46385417e-01 -7.10865873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1193 -0.8804 -1.8068 2.9208 -143.9698 -177.2742 -171.0161 0.2966 -3.2951 1.7622 20.1169 -13.1875 -6.9294 0.2966 -3.2951 1.7622 206.7086 -6.2296 -38.1055 42.7936 -1.3147 -74.9332 2.4954 16.2525 11.8777 9.8656 -11245.1121 -4586.1530 -1535.5566 -287.9959 -157.3777 -15.1514 -125.6078 343.1208 -68.9357 -2862.7517 -2443.0617 -968.0306 60.7789 55.2671 -41.5077 0 -1565.3985079 2.959E-9 9.214E-6 14.9564311,-9.8045897,-5.1518414,0.2205224,-2.4498308,1.3101723 C01 [X(C24H25N3O1S1)] 0.8337998 -0.3463854 -0.7108659 @ -0.000007564 0.000014318 0.000006016 0.000011585 -0.000022541 0.000038393 -0.000007600 0.000003191 0.000008541 0.000014732 -0.000008502 -0.000007839 0.000005783 -0.000011048 0.000001089 0.000008989 0.000014688 -0.000004094 -0.000017590 -0.000010401 -0.000008006 0.000006939 -0.000008113 0.000016622 -0.000012791 0.000012341 -0.000018930 0.000016646 0.000009243 0.000009485 0.000010362 0.000004937 -0.000012619 0.000021573 -0.000005029 -0.000014200 -0.000026143 -0.000003882 -0.000021370 -0.000020355 -0.000007772 0.000001990 -0.000004566 -0.000020569 0.000006756 -0.000015346 -0.000003822 0.000006708 0.000017285 -0.000006798 0.000017198 0.000004428 -0.000002345 0.000013948 0.000015065 -0.000003260 -0.000004061 0.000004778 0.000009613 -0.000024086 -0.000013090 -0.000003804 -0.000013277 -0.000009698 0.000004271 -0.000002063 -0.000006797 -0.000004240 -0.000006836 0.000006676 -0.000002385 0.000002362 -0.000008943 0.000035574 -0.000014261 -0.000006192 -0.000003817 0.000000712 0.000001887 0.000006038 0.000002005 -0.000005921 0.000010080 0.000005773 0.000003511 0.000002232 -0.000000430 -0.000000603 0.000000797 0.000001192 0.000005739 -0.000001548 0.000000930 0.000004438 -0.000003242 0.000003747 -0.000002674 0.000000323 -0.000002874 0.000000947 -0.000000090 -0.000005442 0.000005102 -0.000002958 0.000002839 0.000006608 -0.000002980 0.000002246 -0.000000900 -0.000000538 -0.000003761 -0.000004028 -0.000001413 -0.000002469 -0.000003125 -0.000001193 0.000002844 0.000000838 -0.000004338 0.000005859 0.000003609 0.000002323 -0.000001347 0.000004409 0.000002175 -0.000001418 0.000001620 0.000001677 0.000000041 -0.000004998 0.000000484 0.000001429 0.000003611 -0.000002848 -0.000002662 -0.000004315 0.000000964 0.000003188 -0.000000036 -0.000003250 0.000003563 -0.000002789 0.000003980 0.000001635 -0.000000509 -0.000003192 0.000000121 -0.000001740 -0.000003664 0.000001313 -0.000000683 0.000006398 0.000000156 -0.000000880 0.000007329 0.000001913 0.000001699 0.000002426 -0.000000128 0.000001017 0.000004183 0.000001560 378.3412999999997 AuxInfo=1/0/N:15,23,24,27,29,18,21,26,22,19,28,9,10,7,8,11,16,13,20,12,6,17,14,25,5,4,3,2,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2/rA:54SONNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s11;s1s12;s4;s12;s1s13;s13;s14;s2s16;s17;s19s20;s18;s21s23;s2s5;s25;s26;s5;s27s28;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000206234 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H25N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.3412999999997 0 1 AuxInfo=1/0/N:15,23,24,27,29,18,21,26,22,19,28,9,10,7,8,11,16,13,20,12,6,17,14,25,5,4,3,2,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2/rA:54SONNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s11;s1s12;s4;s12;s1s13;s13;s14;s2s16;s17;s19s20;s18;s21s23;s2s5;s25;s26;s5;s27s28;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3178.inp" -scrdir="/scratch/" chk=000206234-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 000206234 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000055 0.070441 0.023519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2836.2976670173 348 808 348 107 107 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 54 54 54 1.00e+00 60 F C24H25N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.3412999999997 AuxInfo=1/0/N:15,23,24,27,29,18,21,26,22,19,28,9,10,7,8,11,16,13,20,12,6,17,14,25,5,4,3,2,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2/rA:54SONNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s11;s1s12;s4;s12;s1s13;s13;s14;s2s16;s17;s19s20;s18;s21s23;s2s5;s25;s26;s5;s27s28;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405656 0.0912750 0.0755410 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= 26106 NPrTT= 132011 LenC2= 21464 LenP2D= 64608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.88D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 326 326 326 326 326 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1564.97870686986 -1565.08219186608 -0.103484996227 -1565.35261346253 -0.270421596444 -1565.35697770731 -0.004364244786 -1565.39576613461 -0.038788427292 -1565.39825326742 -0.002487132813 -1565.39846300076 -0.000209733340 -1565.39851156343 -0.000048562672 -1565.39851755368 -0.000005990242 -1565.39853224106 -0.000014687388 -1565.39854639936 -0.000014158299 -1565.39854398783 0.000002411536 -1565.39854689848 -0.000002910651 -1565.39854691867 -0.000000020196 -1565.39854692037 -0.000000001699 -1565.39854692076 -0.000000000392 -1565.39854692066 0.000000000100 -1565.39854692 17 1.558438901014e+03 -9.333619794754e+03 3.373484679802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 402653184 MDV= 402404555 LenX= 402404555 LenY= 402283010 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652292 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= 700000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 8.35D+02 1.22D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 1.36D+02 1.93D+00. 162 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 6.39D-01 5.96D-02. 162 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 2.86D-04 1.35D-03. 111 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 6.28D-08 2.25D-05. 14 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 8.66D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 4.14D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 776 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.836 21.539 256.023 -0.827 26.031 228.378 740.438 31.004 446.269 14.606 90.790 471.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15097.700S 2017-11-15T04:49:00.000+01:00 -88.08878 -18.81152 -14.00958 -13.98247 -13.97789 -10.00631 -9.96938 -9.94985 -9.93784 -9.93612 -9.93545 -9.93531 -9.92627 -9.92234 -9.92085 -9.91754 -9.91314 -9.91105 -9.90836 -9.90804 -9.90707 -9.90483 -9.90417 -9.90347 -9.90315 -9.90294 -9.90213 -9.90175 -9.90060 -7.69025 -5.71393 -5.70784 -5.69956 -0.99737 -0.87636 -0.85120 -0.81800 -0.79106 -0.78069 -0.74395 -0.72850 -0.71790 -0.70429 -0.69240 -0.67799 -0.67578 -0.65925 -0.63584 -0.62214 -0.59247 -0.58712 -0.58477 -0.56504 -0.55720 -0.54997 -0.54056 -0.52193 -0.51435 -0.49393 -0.47711 -0.46783 -0.45784 -0.44568 -0.44184 -0.43362 -0.42512 -0.41285 -0.41098 -0.40614 -0.40089 -0.40012 -0.39819 -0.39417 -0.38578 -0.38160 -0.38109 -0.37064 -0.36945 -0.36313 -0.35719 -0.35165 -0.34464 -0.34310 -0.34095 -0.33457 -0.32607 -0.32082 -0.31463 -0.31204 -0.31083 -0.30619 -0.29676 -0.29523 -0.29300 -0.28079 -0.27947 -0.27551 -0.26830 -0.25686 -0.23744 -0.23083 -0.22052 -0.21686 -0.20938 -0.17450 -0.15727 -0.15316 -0.06993 -0.05601 -0.04356 -0.03800 -0.03471 -0.02673 0.02517 0.02959 0.06381 0.07466 0.08119 0.08222 0.08726 0.09592 0.10035 0.10582 0.10940 0.11445 0.11789 0.11864 0.12278 0.12479 0.12664 0.13332 0.13524 0.13849 0.13989 0.14509 0.14805 0.15139 0.15739 0.15833 0.16356 0.16606 0.17208 0.17239 0.17865 0.18245 0.18601 0.18858 0.19316 0.19789 0.20241 0.20481 0.21092 0.21361 0.21508 0.22065 0.22444 0.22697 0.23144 0.23349 0.24221 0.24657 0.25223 0.25760 0.25865 0.26320 0.26516 0.27680 0.27866 0.28188 0.29137 0.29379 0.29894 0.30474 0.31133 0.31403 0.31840 0.32208 0.32455 0.32835 0.33419 0.33599 0.34479 0.34699 0.34949 0.35112 0.35365 0.36053 0.36336 0.36587 0.36851 0.37119 0.37278 0.37749 0.37930 0.38155 0.38866 0.39199 0.39377 0.39474 0.39756 0.39947 0.40501 0.40900 0.41258 0.41619 0.42465 0.42731 0.43238 0.43891 0.43941 0.44910 0.45567 0.45991 0.46412 0.46733 0.47272 0.48114 0.48565 0.49890 0.50502 0.51136 0.52914 0.53295 0.53575 0.54807 0.55844 0.56153 0.56878 0.57362 0.58025 0.59095 0.59256 0.60614 0.61163 0.61987 0.62316 0.62664 0.63155 0.63698 0.64306 0.65524 0.66403 0.68331 0.69471 0.69823 0.70324 0.72528 0.74468 0.76529 0.77481 0.77629 0.79777 0.80696 0.82575 0.84362 0.84792 0.85490 0.86164 0.87360 0.87934 0.89012 0.89546 0.90818 0.91034 0.91620 0.93204 0.93716 0.94708 0.94957 0.95949 0.96717 0.97221 0.98111 0.98806 1.00030 1.01891 1.02167 1.02920 1.04393 1.04851 1.04995 1.06888 1.08070 1.09404 1.10397 1.11340 1.12111 1.14067 1.15345 1.15933 1.16137 1.16433 1.17563 1.18292 1.19792 1.20600 1.22256 1.23249 1.24286 1.25389 1.26342 1.29399 1.31216 1.31975 1.36561 1.37757 1.40469 1.42093 1.46919 1.49209 1.51354 1.54395 1.54923 1.67945 1.78451 5.15064 5.20230 5.33479 7.59351 22.29561 22.31722 22.35569 22.45512 22.51710 22.52692 22.54279 22.55381 22.57771 22.58366 22.59591 22.60201 22.61648 22.63712 22.65656 22.67668 22.68378 22.70178 22.70645 22.71007 22.71223 22.71951 22.79065 22.80358 31.52526 31.54149 31.57590 41.55593 191.87200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 0.155478 -0.303108 -0.098183 -0.060000 -0.040630 -0.172962 -0.355168 -0.342419 -0.396287 -0.401421 -0.634693 0.632452 0.631203 -0.400141 -0.614408 -0.573276 -0.322770 -0.431085 -0.236340 0.384225 -0.279188 -0.422361 -0.250837 -0.245003 0.152918 -0.334776 -0.151903 -0.321549 -0.194811 0.200278 0.184222 0.225415 0.229265 0.188124 0.195301 0.202070 0.203467 0.193994 0.227684 0.249452 0.220945 0.220242 0.187333 0.274329 0.228321 0.253970 0.243960 0.259246 0.228025 0.229491 0.261938 0.242540 0.243942 0.233488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O N N N C C C C C C C C C C C C C C C C C C C C C C C C 0.155478 -0.303108 -0.098183 -0.060000 -0.040630 0.027316 0.054469 0.074970 0.001083 -0.003960 -0.157557 0.632452 0.631203 -0.400141 0.014112 -0.298947 -0.322770 -0.202764 0.017630 0.384225 -0.035229 -0.163115 -0.022812 -0.015512 0.152918 -0.072838 0.090637 -0.077607 0.038677 0.00000 8.50718649e-01 4.22927153e-01 6.46208774e-01 4.46836164e+02 2.15394335e+01 2.56023084e+02 -8.26733717e-01 2.60308006e+01 2.28377842e+02 -10.3994 -0.0011 -0.0006 0.0014 3.4570 6.3396 14.0828 22.0173 25.5910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7010 22.0079 25.0557 33.0203 46.2186 54.7170 73.4875 87.4284 99.7398 121.7184 157.4142 186.3867 193.8657 202.1341 220.9355 223.6114 234.2246 239.9977 266.2542 279.5151 291.9608 318.5526 323.6802 341.2345 351.7291 380.6862 402.0057 408.4632 412.4227 439.4993 446.6553 452.3761 486.7879 490.5061 504.6579 506.1144 544.4038 558.4168 597.5186 606.4269 624.3300 636.6893 647.6451 659.8850 678.5142 709.6174 732.7309 735.8159 742.6193 755.3601 757.3744 768.2535 776.6827 822.9890 831.3699 845.9775 847.4730 865.6189 879.4585 892.5422 907.5489 931.8208 938.4825 950.0297 953.6586 954.9217 956.9956 978.1052 991.1225 1003.5826 1010.3666 1027.5376 1032.6519 1036.0813 1043.1765 1048.5463 1061.4164 1078.8171 1079.3261 1089.5807 1115.0736 1121.1898 1124.9381 1135.2305 1147.6711 1150.0184 1153.6580 1157.4393 1173.8034 1192.7625 1193.8565 1207.6724 1221.5547 1234.8455 1245.6831 1255.6410 1259.7542 1271.3867 1287.2169 1288.6256 1296.1827 1304.1773 1332.0254 1334.5892 1342.9746 1356.1800 1359.9497 1371.0579 1373.2149 1379.9731 1384.8353 1410.9171 1412.8496 1419.7763 1426.3292 1441.1366 1452.7660 1454.2239 1458.4602 1461.7847 1464.3589 1469.7757 1474.0462 1480.2682 1480.7110 1560.7989 1576.7682 1578.1297 1589.2495 1597.0560 1600.6344 2803.9301 2844.4607 2847.9347 2858.0350 2864.6183 2876.1766 2985.9263 3014.4699 3021.1776 3027.1599 3034.9294 3056.1669 3059.9177 3072.7951 3110.3596 3124.8541 3136.5723 3141.4055 3144.2645 3149.4035 3163.0368 3172.9740 3174.2839 3175.5041 3185.5041 5.2953 5.7892 4.5442 4.8678 4.4740 3.3581 4.7589 3.8571 5.2688 4.6556 5.5104 4.3359 4.3591 3.7325 4.2418 1.2960 4.0626 3.2361 3.9733 2.0267 4.0167 3.5117 3.4504 3.9368 3.4844 3.2609 2.4700 3.5875 3.5091 3.2431 4.7372 5.7411 2.9203 3.9334 2.9962 3.7142 5.2103 4.3520 6.1065 3.4646 5.1526 5.1824 5.5588 5.5219 4.1798 3.8809 3.7242 2.9846 2.2391 1.7211 3.7372 3.5512 1.5906 2.9373 1.7744 2.5105 1.5438 1.7353 1.3167 1.6369 3.4283 2.2378 1.6021 1.4221 1.4797 4.8426 1.9362 1.3295 1.3222 3.0648 2.4888 6.6717 2.3014 3.8508 2.6892 1.6362 2.1670 1.7111 1.6733 1.6185 1.8454 1.7795 1.6361 2.1896 2.6845 3.4293 1.6861 1.0830 1.1061 1.3765 1.2718 2.0000 2.0697 2.0040 2.2139 1.6123 1.6899 1.3799 1.5898 1.5276 1.3374 1.2829 1.9644 3.8063 1.2906 1.5142 1.9294 4.6156 1.4605 4.0751 1.5287 2.1519 2.5780 2.0162 1.1782 2.0882 1.0801 1.0777 1.0695 1.4522 1.2438 2.2615 1.1211 1.1861 1.2293 6.5086 6.0338 6.3429 7.8992 6.2762 6.3310 1.0808 1.0689 1.0620 1.0697 1.0684 1.0674 1.0621 1.0725 1.0886 1.0903 1.0989 1.0863 1.0888 1.1009 1.0877 1.0874 1.0889 1.0929 1.0891 1.0902 1.1008 1.0946 1.0956 1.0934 1.1001 0.0004 0.0017 0.0017 0.0031 0.0056 0.0059 0.0151 0.0174 0.0309 0.0406 0.0804 0.0887 0.0965 0.0899 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