Gaussian 09 GINC-KIMIK2069 CBGUSER 000199397 EM64L-G09RevD.01 2-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 387.7139999999997 0 1 AuxInfo=1/0/N:25,22,23,13,14,17,18,29,27,12,16,8,9,10,11,26,28,15,21,24,19,20,1,7,4,5,6,2,3/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:54ClO1O1NNNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s12;s13;s5;s6s14;s15;s15;s2s6;s3s6s7;s19;s17;s18;s7s21;s22s23;s21;s24;s1s26;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s22;s23;s7;s25;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9876.inp" -scrdir="/scratch/" chk=000199397.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 000199397 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 35 16 16 14 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 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 26 26 27 27 28 29 28 19 20 8 9 12 10 11 15 16 19 20 20 24 50 10 30 31 11 32 33 34 35 36 37 13 38 39 14 40 41 16 42 43 17 18 44 45 22 46 23 47 21 24 26 25 48 25 49 27 51 28 52 29 53 29 54 1.7182 1.212 1.2145 1.4996 1.5 1.5005 1.4965 1.4963 1.4233 1.5008 1.4387 1.4162 1.4297 1.405 1.0252 1.5416 1.1117 1.1123 1.5423 1.112 1.1114 1.1136 1.1133 1.1134 1.1136 1.539 1.1108 1.1124 1.5321 1.1077 1.1097 1.5344 1.1089 1.1085 1.4154 1.4153 1.1163 1.1142 1.3931 1.0879 1.3932 1.0879 1.4752 1.4116 1.4089 1.3983 1.0899 1.3983 1.0899 1.4175 1.0852 1.3881 1.0972 1.3859 1.0889 1.4091 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 16 16 19 20 20 24 4 4 4 10 10 30 4 4 4 11 11 32 5 5 5 8 8 34 5 5 5 9 9 36 4 4 4 13 13 38 12 12 12 14 14 40 13 13 13 16 16 42 5 5 17 6 6 6 14 14 44 15 15 22 15 15 23 2 2 6 3 3 6 19 19 24 17 17 25 18 18 25 7 7 21 22 22 23 21 21 28 24 24 29 1 1 26 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 12 12 11 15 15 19 20 20 24 50 50 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 16 42 43 42 43 43 17 18 18 14 44 45 44 45 45 22 46 46 23 47 47 6 21 21 6 7 7 24 26 26 25 48 48 25 49 49 21 27 27 23 51 51 28 52 52 29 53 53 26 29 29 28 54 54 109.3221 111.2392 110.8556 110.4082 117.6029 117.6032 118.7088 116.8771 124.3606 123.2795 116.6004 120.1198 109.4035 108.3227 112.9118 109.1215 109.7147 107.2781 109.3005 112.9891 108.3428 109.6919 108.8958 107.5261 109.3458 109.4788 111.402 109.1307 109.9451 107.4947 109.4277 111.4064 109.4917 109.8721 109.1007 107.496 108.6862 113.1639 108.801 110.4542 109.1439 106.5042 110.8676 110.1154 109.1256 110.3267 110.6678 105.6036 110.3874 110.1442 110.2332 109.9241 109.8689 106.2002 120.5232 120.5599 118.6536 110.7899 107.8882 108.4703 110.7649 110.8894 107.9252 120.2068 120.2931 119.4935 120.2049 120.3046 119.4842 118.9205 125.7228 115.3546 124.5071 119.0813 116.4094 121.5769 118.9232 119.4998 120.8698 119.4132 119.7169 120.8714 119.4113 119.7173 119.0126 120.4092 120.5781 119.1916 120.4032 120.4051 119.098 119.3517 121.5503 119.3649 120.3438 120.2913 119.5045 118.7356 121.7599 119.6992 120.5449 119.7559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 15 15 15 10 10 10 15 15 15 10 10 11 11 19 19 19 20 20 20 16 16 20 20 16 16 19 19 24 24 50 50 20 20 50 50 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 5 5 18 18 5 5 17 17 15 15 46 46 15 15 47 47 2 2 6 6 19 19 26 26 19 19 24 24 17 17 48 48 18 18 49 49 7 7 21 21 21 21 52 52 24 24 53 53 1 1 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 30 31 10 30 31 11 32 33 11 32 33 13 38 39 13 38 39 8 34 35 8 34 35 9 36 37 9 36 37 17 18 17 18 14 44 45 14 44 45 2 21 2 21 3 7 3 7 3 6 3 6 21 27 21 27 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 14 40 41 14 40 41 14 40 41 16 42 43 16 42 43 16 42 43 6 44 45 6 44 45 6 44 45 22 46 22 46 23 47 23 47 25 48 25 48 25 49 25 49 24 26 24 26 7 27 7 27 28 52 28 52 23 51 23 51 22 51 22 51 29 53 29 53 1 29 1 29 28 54 28 54 27 54 27 54 -60.7625 -179.6106 61.7276 176.4835 57.6354 -61.0263 60.6904 -61.7487 179.2198 -176.3272 61.2337 -57.7978 -79.6969 43.3934 161.5624 158.436 -78.4738 39.6953 -59.1278 -178.6397 62.6021 162.073 42.5611 -76.1972 59.1684 -62.5281 178.7012 -162.0325 76.271 -42.4997 -25.2049 160.7691 -161.0462 24.9278 93.5164 -27.885 -144.5506 -83.9409 154.6577 37.9921 2.3335 -178.1586 179.5859 -0.9062 -2.2948 178.2494 -179.5931 0.951 -179.9639 -0.477 -0.1835 179.3034 0.019 -179.9172 -179.754 0.3098 59.6481 179.3745 -62.9559 177.9996 -62.274 55.3955 -64.7316 54.9948 172.6643 -59.6238 62.992 -179.3971 64.7682 -172.616 -55.005 -177.808 -55.1922 62.4188 -177.3752 60.2451 -55.2351 57.9207 -64.4591 -179.9392 -58.8503 178.7699 63.2898 179.2197 -59.2086 57.6585 -58.5235 63.0482 179.9152 57.9839 179.5556 -63.5774 179.1472 -61.1612 58.6419 57.4453 177.1369 -63.06 -59.0759 60.6156 -179.5812 -173.7438 5.3177 0.3944 179.456 173.7423 -5.3392 -0.3938 -179.4753 -0.3553 179.7446 -179.4243 0.6756 0.3539 -179.7511 179.4429 -0.6621 179.8594 -0.1529 0.3899 -179.6224 0.0212 179.9573 -179.9665 -0.0304 -179.9566 0.0629 0.0314 -179.9491 0.3037 -179.7883 -179.7965 0.1115 -0.303 179.789 179.8024 -0.1056 179.9594 -0.0768 0.0242 179.988 179.9891 -0.0271 -0.0308 179.953 -0.0191 179.9722 -179.9829 0.0084 -179.995 0.0136 0.021 -179.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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= 17535 LenP2D= 53256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.92D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00252 0.00262 0.00310 0.00357 0.00478 0.00523 0.00583 0.00658 0.00887 0.01003 0.01233 0.01403 0.01472 0.01677 0.01681 0.01838 0.01870 0.01926 0.01992 0.02008 0.02024 0.02039 0.02088 0.02111 0.02115 0.02120 0.02128 0.02135 0.02148 0.02156 0.02179 0.02274 0.02562 0.03529 0.03631 0.03871 0.04096 0.04171 0.04301 0.04371 0.04499 0.04706 0.04768 0.04845 0.05194 0.05370 0.05399 0.05567 0.05967 0.06034 0.07666 0.08042 0.08089 0.08662 0.08813 0.08970 0.09092 0.09206 0.09335 0.09430 0.09997 0.11626 0.12026 0.12523 0.12692 0.12895 0.14266 0.15069 0.15455 0.15819 0.15998 0.15999 0.16001 0.16007 0.16018 0.16092 0.16214 0.18094 0.18993 0.19435 0.21447 0.21516 0.21978 0.22079 0.22168 0.22246 0.22365 0.22605 0.23257 0.23873 0.23977 0.24317 0.24831 0.24988 0.25013 0.25214 0.26947 0.27544 0.28398 0.28690 0.29008 0.29153 0.29376 0.29995 0.31013 0.31806 0.31987 0.32169 0.32181 0.32229 0.32266 0.32313 0.32333 0.32363 0.32386 0.32452 0.32492 0.32596 0.32616 0.32709 0.32774 0.32986 0.33148 0.33716 0.34026 0.34267 0.34423 0.34751 0.34826 0.34860 0.34950 0.35190 0.35379 0.35501 0.37480 0.38814 0.39591 0.40102 0.40627 0.40986 0.42920 0.43142 0.43504 0.43568 0.44046 0.44506 0.45387 0.45997 0.46245 0.46925 0.47307 0.48447 0.55087 0.79609 0.98016 RFO step: Lambda=-2.34484383D-08. 1 2 3 0.00210294 0.00000157 0.00000000 0.00000070 0.00000003 0.00000003 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 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 D152 D153 3.43796 2.38986 2.38408 2.80210 2.80250 2.80465 2.80029 2.78753 2.67961 2.81493 2.69388 2.67704 2.65037 2.64613 1.93120 2.90518 2.08651 2.11853 2.90874 2.11799 2.08994 2.07966 2.10554 2.10709 2.08549 2.91471 2.12045 2.09353 2.91928 2.09427 2.09217 2.91678 2.09271 2.09205 2.70253 2.70064 2.08399 2.08372 2.66078 2.06846 2.66713 2.06671 2.80136 2.68697 2.67621 2.67481 2.07211 2.66879 2.07225 2.68157 2.06901 2.64516 2.06701 2.65753 2.07010 2.67489 2.06696 1.90560 1.97862 1.95295 1.96329 2.09428 2.09042 2.05597 2.04143 2.18531 2.18470 1.99667 2.10180 1.92617 1.90906 1.94050 1.89415 1.90672 1.88623 1.94310 1.94462 1.89818 1.89371 1.89789 1.88494 1.94416 1.92081 1.91962 1.90177 1.89379 1.88238 1.93371 1.94361 1.90610 1.90444 1.88473 1.88981 1.97901 1.94682 1.87173 1.90860 1.89010 1.86274 1.94678 1.92840 1.89055 1.90266 1.92445 1.86947 1.94297 1.91705 1.91416 1.90426 1.90342 1.88086 2.10928 2.12444 2.04895 1.95831 1.86500 1.87130 1.92323 1.92574 1.91861 2.11304 2.09883 2.07087 2.11133 2.10252 2.06906 2.10914 2.15777 2.01627 2.15041 2.12123 2.01154 2.10135 2.08603 2.09580 2.11266 2.07701 2.09344 2.11335 2.07626 2.09348 2.06690 2.12166 2.09463 2.06695 2.10754 2.10870 2.07776 2.06737 2.13806 2.09030 2.10231 2.09057 2.08794 2.07359 2.12166 2.08623 2.10023 2.09673 -1.03345 -3.11616 1.08527 3.05969 0.97698 -1.10478 1.03554 -1.08110 3.12635 -3.04282 1.12374 -0.95200 -1.24345 0.92049 2.95417 2.87527 -1.24398 0.78970 -0.93034 -3.04160 1.17009 2.74783 0.63656 -1.43493 0.91684 -1.20627 2.99070 -2.76001 1.40007 -0.68615 -0.66220 2.51465 3.05476 -0.05158 1.54695 -0.56280 -2.61921 -1.56345 2.60998 0.55357 0.00993 -3.13491 3.11749 -0.02734 -0.01123 3.13260 -3.11905 0.02478 3.13414 -0.00965 -0.00222 3.13718 -0.00081 3.14156 3.13526 -0.00556 0.98591 3.10828 -1.12965 3.07763 -1.08318 0.96207 -1.15274 0.96963 3.01488 -0.97555 1.17040 -3.06228 1.17054 -2.96669 -0.91619 -3.06653 -0.92058 1.12992 -3.04339 1.12045 -0.92231 1.05517 -1.06417 -3.10693 -0.96836 -3.08770 1.15272 -3.13957 -1.02849 1.03552 -1.00535 1.10572 -3.11344 1.04231 -3.12980 -1.06579 -3.12575 -1.04992 1.07198 1.03889 3.11471 -1.04658 -1.01136 1.06446 -3.09682 -3.10300 0.00616 0.00481 3.11398 3.09413 -0.07276 -0.01337 3.10292 0.00463 3.13339 -3.10505 0.02372 0.01275 3.13943 -3.10401 0.02267 -3.13009 0.00791 0.01484 -3.13034 -0.00196 3.13888 -3.13994 0.00090 -3.13967 0.00201 -0.00166 3.14002 -0.00560 3.13816 -3.13424 0.00952 -0.00302 3.13640 -3.12956 0.00987 3.14116 -0.00090 0.00035 3.14148 -3.14089 0.00120 0.00061 -3.14048 -0.00082 3.14066 3.14124 -0.00047 -3.14106 0.00065 0.00004 -3.14144 -0.00002 0.00001 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 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0.00000 0.00016 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00007 0.00005 -0.00001 -0.00002 -0.00006 -0.00007 0.00005 0.00006 0.00002 0.00010 0.00011 0.00007 0.00010 0.00012 0.00008 0.00004 0.00000 0.00000 0.00008 0.00004 0.00004 0.00001 -0.00003 -0.00003 -0.00139 -0.00154 -0.00143 -0.00134 -0.00149 -0.00138 -0.00136 -0.00151 -0.00140 -0.00022 -0.00016 -0.00017 -0.00018 -0.00012 -0.00012 -0.00020 -0.00013 -0.00014 -0.00007 -0.00010 -0.00006 -0.00012 -0.00015 -0.00011 -0.00012 -0.00016 -0.00011 0.00004 0.00004 0.00004 0.00005 -0.00003 -0.00010 -0.00004 -0.00011 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00008 0.00009 -0.00018 -0.00016 -0.00004 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00002 0.00002 3.43789 2.38985 2.38403 2.80220 2.80253 2.80469 2.80027 2.78748 2.67963 2.81493 2.69389 2.67704 2.65038 2.64614 1.93120 2.90514 2.08651 2.11850 2.90875 2.11800 2.08995 2.07967 2.10552 2.10710 2.08552 2.91472 2.12042 2.09355 2.91925 2.09426 2.09216 2.91679 2.09269 2.09207 2.70251 2.70070 2.08400 2.08371 2.66078 2.06848 2.66712 2.06670 2.80137 2.68698 2.67623 2.67482 2.07211 2.66879 2.07225 2.68156 2.06901 2.64517 2.06701 2.65753 2.07010 2.67490 2.06696 1.90560 1.97864 1.95301 1.96334 2.09435 2.09045 2.05605 2.04136 2.18531 2.18470 1.99668 2.10179 1.92618 1.90910 1.94045 1.89414 1.90672 1.88624 1.94309 1.94464 1.89825 1.89375 1.89783 1.88489 1.94409 1.92091 1.91967 1.90168 1.89381 1.88238 1.93371 1.94359 1.90608 1.90440 1.88481 1.88979 1.97896 1.94679 1.87176 1.90864 1.89013 1.86272 1.94677 1.92837 1.89055 1.90281 1.92443 1.86940 1.94300 1.91705 1.91413 1.90429 1.90337 1.88087 2.10930 2.12445 2.04892 1.95831 1.86497 1.87129 1.92324 1.92576 1.91863 2.11306 2.09884 2.07084 2.11135 2.10249 2.06908 2.10916 2.15774 2.01628 2.15039 2.12125 2.01155 2.10135 2.08604 2.09579 2.11267 2.07700 2.09345 2.11335 2.07625 2.09349 2.06690 2.12164 2.09464 2.06694 2.10753 2.10872 2.07776 2.06736 2.13807 2.09029 2.10232 2.09058 2.08795 2.07359 2.12165 2.08623 2.10023 2.09672 -1.03347 -3.11619 1.08523 3.05957 0.97685 -1.10492 1.03547 -1.08122 3.12624 -3.04281 1.12369 -0.95204 -1.24474 0.91919 2.95285 2.87391 -1.24534 0.78831 -0.93042 -3.04159 1.17001 2.74747 0.63630 -1.43527 0.91689 -1.20615 2.99086 -2.75968 1.40046 -0.68571 -0.66239 2.51445 3.05428 -0.05206 1.54721 -0.56253 -2.61894 -1.56322 2.61022 0.55381 0.01006 -3.13491 3.11766 -0.02731 -0.01122 3.13262 -3.11907 0.02477 3.13416 -0.00965 -0.00215 3.13723 -0.00082 3.14153 3.13519 -0.00564 0.98596 3.10835 -1.12963 3.07773 -1.08307 0.96214 -1.15264 0.96975 3.01496 -0.97551 1.17040 -3.06228 1.17063 -2.96665 -0.91615 -3.06652 -0.92061 1.12989 -3.04478 1.11891 -0.92373 1.05383 -1.06566 -3.10831 -0.96972 -3.08922 1.15132 -3.13980 -1.02866 1.03536 -1.00553 1.10561 -3.11357 1.04211 -3.12994 -1.06592 -3.12581 -1.05002 1.07192 1.03877 3.11456 -1.04668 -1.01148 1.06431 -3.09694 -3.10297 0.00620 0.00486 3.11402 3.09410 -0.07286 -0.01341 3.10281 0.00461 3.13338 -3.10507 0.02370 0.01276 3.13945 -3.10393 0.02276 -3.13027 0.00775 0.01480 -3.13037 -0.00192 3.13892 -3.13992 0.00092 -3.13968 0.00197 -0.00165 3.14000 -0.00561 3.13817 -3.13426 0.00952 -0.00301 3.13640 -3.12955 0.00985 3.14114 -0.00089 0.00032 3.14147 -3.14094 0.00117 0.00060 -3.14048 -0.00081 3.14067 3.14122 -0.00049 -3.14102 0.00069 0.00006 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.008814 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.325148e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 26 26 27 27 28 29 28 19 20 8 9 12 10 11 15 16 19 20 20 24 50 10 30 31 11 32 33 34 35 36 37 13 38 39 14 40 41 16 42 43 17 18 44 45 22 46 23 47 21 24 26 25 48 25 49 27 51 28 52 29 53 29 54 1.8193 1.2647 1.2616 1.4828 1.483 1.4842 1.4819 1.4751 1.418 1.4896 1.4255 1.4166 1.4025 1.4003 1.0219 1.5374 1.1041 1.1211 1.5392 1.1208 1.106 1.1005 1.1142 1.115 1.1036 1.5424 1.1221 1.1078 1.5448 1.1082 1.1071 1.5435 1.1074 1.1071 1.4301 1.4291 1.1028 1.1027 1.408 1.0946 1.4114 1.0937 1.4824 1.4219 1.4162 1.4154 1.0965 1.4123 1.0966 1.419 1.0949 1.3998 1.0938 1.4063 1.0954 1.4155 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 16 16 19 20 20 24 4 4 4 10 10 30 4 4 4 11 11 32 5 5 5 8 8 34 5 5 5 9 9 36 4 4 4 13 13 38 12 12 12 14 14 40 13 13 13 16 16 42 5 5 17 6 6 6 14 14 44 15 15 22 15 15 23 2 2 6 3 3 6 19 19 24 17 17 25 18 18 25 7 7 21 22 22 23 21 21 28 24 24 29 1 1 26 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 12 12 11 15 15 19 20 20 24 50 50 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 16 42 43 42 43 43 17 18 18 14 44 45 44 45 45 22 46 46 23 47 47 6 21 21 6 7 7 24 26 26 25 48 48 25 49 49 21 27 27 23 51 51 28 52 52 29 53 53 26 29 29 28 54 54 109.1829 113.3665 111.8957 112.4884 119.9934 119.7724 117.7983 116.9656 125.2092 125.1741 114.401 120.4243 110.3614 109.3808 111.1827 108.5269 109.2471 108.0729 111.3317 111.4185 108.7576 108.5017 108.7412 107.999 111.3919 110.0546 109.9863 108.9634 108.5063 107.8525 110.7934 111.3605 109.2113 109.1163 107.9869 108.278 113.3888 111.5448 107.2424 109.3548 108.2949 106.7269 111.5425 110.4895 108.3208 109.0146 110.2629 107.1129 111.3238 109.8387 109.6734 109.1059 109.0579 107.7651 120.8528 121.7217 117.3962 112.2031 106.8567 107.2178 110.1931 110.3368 109.9282 121.0686 120.2539 118.6521 120.9704 120.4657 118.5485 120.8446 123.631 115.524 123.2095 121.5374 115.253 120.3984 119.5208 120.0805 121.0463 119.0041 119.9455 121.0862 118.9608 119.9474 118.4249 121.5619 120.0132 118.4274 120.7531 120.8194 119.0468 118.4514 122.5018 119.7655 120.4537 119.7808 119.63 118.8079 121.562 119.532 120.3344 120.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 15 15 15 10 10 10 15 15 15 10 10 11 11 19 19 19 20 20 20 16 16 20 20 16 16 19 19 24 24 50 50 20 20 50 50 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 5 5 18 18 5 5 17 17 15 15 46 46 15 15 47 47 2 2 6 6 19 19 26 26 19 19 24 24 17 17 48 48 18 18 49 49 7 7 21 21 21 21 52 52 24 24 53 53 1 1 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 30 31 10 30 31 11 32 33 11 32 33 13 38 39 13 38 39 8 34 35 8 34 35 9 36 37 9 36 37 17 18 17 18 14 44 45 14 44 45 2 21 2 21 3 7 3 7 3 6 3 6 21 27 21 27 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 14 40 41 14 40 41 14 40 41 16 42 43 16 42 43 16 42 43 6 44 45 6 44 45 6 44 45 22 46 22 46 23 47 23 47 25 48 25 48 25 49 25 49 24 26 24 26 7 27 7 27 28 52 28 52 23 51 23 51 22 51 22 51 29 53 29 53 1 29 1 29 28 54 28 54 27 54 27 -59.2124 -178.5427 62.1813 175.3071 55.9768 -63.2992 59.332 -61.9422 179.1267 -174.3406 64.3853 -54.5458 -71.2442 52.7405 169.2615 164.7408 -71.2746 45.2464 -53.3044 -174.271 67.0411 157.4389 36.4723 -82.2156 52.5308 -69.1142 171.3543 -158.137 80.218 -39.3135 -37.9414 144.0786 175.0248 -2.9552 88.6337 -32.2461 -150.0697 -89.5791 149.541 31.7174 0.5688 -179.6169 178.6193 -1.5664 -0.6433 179.4848 -178.7084 1.4197 179.5731 -0.5526 -0.1271 179.7472 -0.0462 179.9979 179.6371 -0.3188 56.4887 178.0915 -64.7244 176.3355 -62.0617 55.1224 -66.0472 55.5556 172.7397 -55.8949 67.0591 -175.4559 67.067 -169.979 -52.494 -175.6993 -52.7454 64.7397 -174.3736 64.1969 -52.8444 60.4569 -60.9726 -178.0139 -55.483 -176.9125 66.0462 -179.8842 -58.9284 59.331 -57.6024 63.3534 -178.3872 59.7197 -179.3245 -61.0651 -179.0921 -60.1561 61.4197 59.5238 178.4598 -59.9644 -57.9467 60.9892 -177.4349 -177.7891 0.3531 0.2757 178.4179 177.2808 -4.1689 -0.7661 177.7843 0.2652 179.5301 -177.9061 1.3588 0.7307 179.8762 -177.8468 1.2987 -179.341 0.4531 0.8505 -179.3554 -0.1123 179.8443 -179.9052 0.0514 -179.8897 0.1151 -0.0949 179.9099 -0.3207 179.8034 -179.5788 0.5453 -0.1732 179.7026 -179.3103 0.5655 179.9755 -0.0514 0.0203 179.9934 -179.9599 0.0687 0.0351 -179.9363 -0.0471 179.9464 179.9796 -0.0269 -179.9692 0.0372 0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7139999999997 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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 -3.4468 2.1176 -1.5323 4.3258 -172.7783 -181.1264 -177.9016 -22.5314 8.3646 4.5897 4.4904 -3.8576 -0.6328 -22.5314 8.3646 4.5897 -171.5778 62.6404 25.1029 64.8412 182.9383 -42.5250 41.5322 24.6061 -9.4141 62.6832 -37991.0982 -1991.8339 -709.9837 -1932.0336 329.9189 -596.8842 -189.1376 -218.0502 -172.3276 -6609.2756 -6788.4741 -434.5898 136.7975 -17.1312 -190.9986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7139999999997 AuxInfo=1/0/N:25,22,23,13,14,17,18,29,27,12,16,8,9,10,11,26,28,15,21,24,19,20,1,7,4,5,6,2,3/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:54ClO1O1NNNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s12;s13;s5;s6s14;s15;s15;s2s6;s3s6s7;s19;s17;s18;s7s21;s22s23;s21;s24;s1s26;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s22;s23;s7;s25;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5260921 0.0330003 0.0315824 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= 299 299 300 303 303 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 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 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= 17430 LenP2D= 52938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.39D-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= 297 300 301 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1680.63614479141 -1680.44978532115 0.186359470262 -1680.98785154364 -0.538066222492 -1681.01857243194 -0.030720888296 -1681.17088883566 -0.152316403725 -1681.18448662534 -0.013597789683 -1681.18647403993 -0.001987414585 -1681.18666744822 -0.000193408294 -1681.18670313986 -0.000035691636 -1681.18675995609 -0.000056816235 -1681.18676442082 -0.000004464729 -1681.18676257130 0.000001849527 -1681.18676520206 -0.000002630764 -1681.18676528502 -0.000000082960 -1681.18676528777 -0.000000002753 -1681.18676528828 -0.000000000508 -1681.18676528832 -0.000000000042 -1681.18676528832 0.000000000002 -1681.18676529 18 1.674626480772e+03 -9.095237781257e+03 3.159898927029e+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. -1.35607162e+00 8.33121360e-01 -6.02846396e-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 17 8 8 7 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 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 -0.031526504 -0.037200329 -0.004437275 0.020663404 -0.070442062 0.017471289 0.045375241 0.051225646 0.006266410 0.000823156 0.006041033 -0.018542546 -0.005299273 -0.010113136 0.013549709 -0.005184796 0.005515566 0.000308732 0.004306304 -0.017118994 0.004184245 -0.002157022 -0.006872791 0.011216818 0.000087730 -0.006818704 0.010082048 0.001759542 0.008400521 -0.007534864 0.002269559 0.004929963 -0.010675641 0.004620286 -0.008837660 0.013163251 -0.000537854 -0.001741308 -0.002557945 -0.001589356 0.001613327 -0.000860041 -0.013960420 0.003363440 -0.006647986 -0.007373867 -0.000042286 0.005627011 -0.004153967 0.002030672 0.002094543 -0.003584578 -0.003153344 -0.001638206 -0.009873743 0.064392826 -0.012446892 -0.046605451 -0.035329316 -0.008237927 0.000105906 -0.002637738 0.000403834 0.004815970 0.006731161 0.005928432 0.006230994 -0.007043325 -0.003930446 0.003879497 0.014874820 -0.001371315 0.010704789 0.000847184 0.000513489 0.006599866 -0.004282071 0.002805675 0.007947755 0.006204939 0.001688803 0.015575089 0.022027339 0.001663859 -0.009089010 -0.002301345 -0.002611312 0.003155121 -0.002033259 -0.002100339 0.000925324 -0.000526388 -0.004229616 0.000932709 0.003642190 -0.001258084 0.000662874 0.002592761 0.001744257 -0.006314176 -0.006099261 -0.003654264 -0.000143100 -0.001189206 -0.001193635 -0.000488617 0.001575954 0.000703252 -0.007313836 0.004369852 0.004011610 0.001654201 0.004040553 -0.001939741 0.002144929 0.001329088 0.002806747 -0.001529447 0.001493638 -0.001168088 0.000292535 0.000014073 -0.003268429 -0.000002182 0.000746767 0.002247559 0.000126641 -0.000956991 0.002215380 -0.002826804 0.005604276 -0.006485018 -0.003285142 -0.003275521 -0.005627750 0.001201889 0.002444466 0.002017757 0.001676854 -0.002527866 -0.001529328 0.001598529 0.003300312 0.002507548 0.002271697 -0.003167717 -0.002126823 0.004675064 -0.002459812 0.001793359 0.006820477 0.000384507 0.000453569 0.000463038 0.002435218 -0.000246737 -0.001011576 0.004098985 -0.001012304 -0.000516245 -0.000100648 -0.000136634 0.070442062 0.012482237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1681.20636527311 -1681.20682545846 -0.000460185349 -1681.20682263398 0.000002824478 -1681.20682793648 -0.000005302498 -1681.20725129842 -0.000423361938 -1681.20725480381 -0.000003505396 -1681.20725148793 0.000003315879 -1681.20725567600 -0.000004188072 -1681.20725582650 -0.000000150498 -1681.20725583164 -0.000000005141 -1681.20725583174 -0.000000000094 -1681.20725583177 -0.000000000033 -1681.20725583 12 1.673879350876e+03 -9.057713859365e+03 3.141445814209e+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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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 0.74384 1.22401 0.97471 1.01015 1.09000 0.92765 1.79547 1.78947 1.80249 0.22785 0.22827 0.22776 0.83107 0.75512 0.91540 0.81752 0.70506 0.97315 1.13253 0.85916 0.97394 0.86426 1.24982 1.08537 1.03896 0.39979 0.26540 0.37149 1.13252 0.85918 0.97313 0.85793 1.19279 1.10167 1.08635 0.36469 0.28499 0.39825 1.15942 0.83084 0.83225 0.76192 0.89612 1.04709 1.06210 0.05988 0.19048 0.23268 1.15916 0.83108 0.81190 0.74382 0.93063 1.06663 1.07643 0.08182 0.22041 0.25417 1.15926 0.83093 0.82726 0.72536 0.99519 0.96160 1.11366 0.17504 0.02339 0.40366 1.15909 0.83115 0.82120 0.74753 0.98692 0.99655 1.15513 0.13607 0.16945 0.43209 1.17432 0.81416 0.73116 0.62759 0.87944 0.83722 0.92104 0.06704 0.12329 0.17153 1.17433 0.81414 0.73034 0.63714 0.86359 0.92079 0.84839 0.06828 0.17810 0.13688 1.17430 0.81416 0.73112 0.64431 0.86387 0.92447 0.85222 0.07253 0.17509 0.14110 1.17429 0.81418 0.73019 0.64599 0.88402 0.84471 0.91519 0.08573 0.13810 0.16902 1.17435 0.81416 0.73169 0.63073 0.79876 0.93695 0.88768 0.02632 0.22682 0.13322 1.17428 0.81421 0.72340 0.62448 0.85271 0.92744 0.88247 0.06347 0.19900 0.12882 1.17428 0.81421 0.72413 0.62204 0.85567 0.93338 0.87390 0.04916 0.19038 0.12541 1.17442 0.81409 0.76759 0.30623 0.83057 0.91766 0.81518 -0.10128 -0.13422 0.14005 1.17432 0.81418 0.73439 0.65794 0.73639 0.99153 0.90753 0.01716 0.18843 0.14423 1.17433 0.81414 0.74712 0.52826 0.91914 0.88878 0.82192 0.09165 0.14616 0.24920 1.17432 0.81413 0.74615 0.53594 0.91671 0.89337 0.82282 0.02756 0.17303 0.27389 1.17450 0.81392 0.78780 0.23677 0.89414 0.83645 0.76844 0.08612 0.07556 0.16255 1.17443 0.81437 0.78994 0.14847 0.84676 0.86400 0.79808 0.12844 0.12667 0.16542 1.17426 0.81384 0.74715 0.48609 0.89367 0.91093 0.83589 -0.02540 -0.15867 0.20673 1.17443 0.81414 0.75554 0.52258 0.91612 0.90491 0.77923 0.00672 0.12324 0.22977 1.17442 0.81411 0.75451 0.53267 0.91860 0.90453 0.77731 0.03646 0.10108 0.22116 1.17435 0.81392 0.76308 0.33198 0.90021 0.86783 0.81740 -0.07518 -0.09732 0.15304 1.17438 0.81421 0.75041 0.52574 0.93034 0.88521 0.80025 0.15042 0.02061 0.21800 1.17436 0.81397 0.75307 0.56069 0.89351 0.95755 0.76751 -0.01466 0.18709 0.17785 1.17432 0.81412 0.74759 0.53429 0.88724 0.93636 0.80978 0.05807 0.18398 0.23438 1.17445 0.81400 0.74353 0.67769 0.87553 0.82161 0.84924 0.00309 -0.03897 0.22538 1.17441 0.81408 0.75762 0.52380 0.93729 0.89470 0.77347 0.15906 -0.06824 0.20837 0.51684 0.27819 0.50892 0.30555 0.50937 0.30690 0.51551 0.27365 0.51754 0.27763 0.51054 0.27328 0.51056 0.27887 0.51523 0.27135 0.51121 0.30718 0.51602 0.27333 0.51546 0.27944 0.51111 0.26964 0.51233 0.26817 0.51263 0.26382 0.50864 0.24202 0.50927 0.24362 0.51821 0.26647 0.51901 0.25003 0.51695 0.26526 0.51702 0.26570 0.48661 0.16833 0.51625 0.25919 0.50379 0.19677 0.51231 0.24572 0.51029 0.22689 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 Cl O O N 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 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 -0.038993 -0.240719 -0.251505 -0.072773 -0.176063 -0.215342 -0.435176 -0.346785 -0.371980 -0.393162 -0.401430 -0.360692 -0.390279 -0.362586 0.469707 -0.366092 -0.380698 -0.377925 0.163751 0.143409 0.115515 -0.226670 -0.234841 0.350705 -0.269575 -0.270942 -0.380121 -0.145549 -0.174566 0.204976 0.185537 0.183739 0.210837 0.204825 0.216178 0.210568 0.213428 0.181608 0.210646 0.205100 0.219251 0.219492 0.223555 0.249336 0.247110 0.215313 0.230963 0.217796 0.217277 0.345056 0.224555 0.299438 0.241973 0.262819 0.00000 -1.57455971e+00 9.74358279e-01 -5.84720888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0021 2.4766 -1.4862 4.9355 -171.5012 -182.8096 -179.6103 -23.6118 8.2327 3.6985 6.4725 -4.8359 -1.6366 -23.6118 8.2327 3.6985 -219.5152 69.2338 28.4454 89.4199 212.0987 -41.7112 30.4057 29.3507 -7.3358 57.0341 -38377.8768 -2216.2352 -681.3290 -2118.5782 338.8197 -629.8774 -205.7194 -270.8354 -191.8350 -6688.0245 -6989.7999 -471.0119 57.9096 -41.9724 -201.7205 0 -1681.2072558 6.179E-9 8.845E-6 4.812154,-3.5953532,-1.2168008,-17.5547963,6.1208043,2.7497464 C01 [X(C22H25Cl1N4O2)] -1.5745597 0.9743583 -0.5847209 @ 0.000008661 0.000016364 -0.000000141 -0.000005982 -0.000007618 0.000005558 -0.000009499 -0.000022502 0.000000961 -0.000014552 -0.000002841 0.000004094 -0.000025117 -0.000016086 0.000004718 0.000007474 -0.000003062 0.000006034 -0.000003744 0.000005090 -0.000001015 0.000033675 0.000034600 0.000006349 0.000000227 -0.000002417 0.000009757 -0.000001275 -0.000015177 0.000005102 0.000001695 0.000009537 -0.000004796 -0.000018686 0.000008126 -0.000005017 -0.000014995 0.000010104 -0.000004209 0.000012128 0.000010493 -0.000006550 -0.000004567 0.000026134 0.000000731 0.000000084 0.000016643 -0.000000101 -0.000004154 -0.000018036 -0.000008492 0.000017118 -0.000016357 -0.000005394 -0.000000207 0.000007617 -0.000011600 0.000024370 0.000023070 0.000000007 0.000004609 0.000001230 0.000003184 0.000000077 -0.000000457 0.000000855 -0.000005000 -0.000003525 0.000004742 -0.000011955 -0.000004322 -0.000004706 0.000005032 -0.000005283 -0.000001320 -0.000002788 -0.000001371 0.000001220 0.000006593 0.000009472 0.000000971 -0.000015630 -0.000023647 -0.000002491 -0.000000984 0.000006890 -0.000003128 0.000008499 0.000001813 0.000001674 -0.000001815 -0.000011860 0.000004722 -0.000001869 -0.000007236 -0.000005705 0.000006410 -0.000006143 -0.000007974 -0.000012425 0.000006173 0.000003041 0.000001071 0.000008093 -0.000001128 -0.000004207 0.000000270 0.000001530 0.000012545 -0.000007602 -0.000002106 0.000003395 -0.000004882 0.000004990 0.000004446 -0.000008968 -0.000006704 0.000009177 -0.000009844 0.000004558 -0.000004616 0.000001459 -0.000000239 0.000001649 -0.000005261 0.000003007 -0.000000494 -0.000005954 0.000002070 -0.000004386 -0.000000351 -0.000002059 -0.000003562 0.000001957 -0.000002960 0.000003556 0.000004461 0.000005708 -0.000003665 -0.000001803 0.000005224 -0.000001007 -0.000000632 0.000000963 -0.000001280 -0.000003791 -0.000000218 0.000002398 -0.000000363 -0.000002866 0.000001683 -0.000001202 0.000002778 0.000000746 0.000003784 -0.000000754 0.000001101 0.000003482 -0.000002445 0.000000043 0.000001731 -0.000000429 387.7139999999997 AuxInfo=1/0/N:25,22,23,13,14,17,18,29,27,12,16,8,9,10,11,26,28,15,21,24,19,20,1,7,4,5,6,2,3/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:54ClO1O1NNNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s12;s13;s5;s6s14;s15;s15;s2s6;s3s6s7;s19;s17;s18;s7s21;s22s23;s21;s24;s1s26;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s22;s23;s7;s25;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000199397 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H25ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.7139999999997 0 1 AuxInfo=1/0/N:25,22,23,13,14,17,18,29,27,12,16,8,9,10,11,26,28,15,21,24,19,20,1,7,4,5,6,2,3/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:54ClO1O1NNNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s12;s13;s5;s6s14;s15;s15;s2s6;s3s6s7;s19;s17;s18;s7s21;s22s23;s21;s24;s1s26;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s22;s23;s7;s25;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12157.inp" -scrdir="/scratch/" chk=000199397-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 000199397 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 35 16 16 14 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 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 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 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| 0.000278 0.000072 0.071748 0.023242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2561.1814399368 348 808 348 109 109 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 C22H25ClN4O2 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 0 387.7139999999997 AuxInfo=1/0/N:25,22,23,13,14,17,18,29,27,12,16,8,9,10,11,26,28,15,21,24,19,20,1,7,4,5,6,2,3/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:54ClO1O1NNNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s12;s13;s5;s6s14;s15;s15;s2s6;s3s6s7;s19;s17;s18;s7s21;s22s23;s21;s24;s1s26;s27s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s22;s23;s7;s25;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5260921 0.0330003 0.0315824 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= 17430 LenP2D= 52938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.39D-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= 300 300 301 301 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1680.65793769224 -1680.34752413921 0.310413553026 -1680.98758931590 -0.640065176688 -1681.05940393283 -0.071814616931 -1681.19038113499 -0.130977202160 -1681.20391293915 -0.013531804152 -1681.20674220483 -0.002829265690 -1681.20697869589 -0.000236491056 -1681.20705457750 -0.000075881604 -1681.20711431490 -0.000059737407 -1681.20711692641 -0.000002611512 -1681.20711500605 0.000001920365 -1681.20711925855 -0.000004252499 -1681.20711955809 -0.000000299540 -1681.20711956355 -0.000000005462 -1681.20711956432 -0.000000000769 -1681.20711956441 -0.000000000095 -1681.20711956443 -0.000000000014 -1681.20711956 18 1.673880050782e+03 -9.057714970497e+03 3.141446360213e+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= 550000000 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= 2.61D-14 1.00D-09 XBig12= 7.37D+02 1.32D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 2.27D+02 2.86D+00. 162 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.03D+00 1.46D-01. 162 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 8.35D-04 2.80D-03. 105 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.81D-07 3.62D-05. 14 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.75D-11 4.35D-07. 2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.65D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 769 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.381 33.241 276.128 24.037 -8.555 161.876 668.069 66.351 597.834 55.930 -46.749 286.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9667.800S Thu Nov 2 14:59:39 2017 -100.71744 -18.76260 -18.76192 -14.07691 -14.07284 -14.00797 -13.99114 -10.06000 -10.03219 -9.99810 -9.98735 -9.95473 -9.95188 -9.94972 -9.94475 -9.94092 -9.93591 -9.92617 -9.92541 -9.92111 -9.92080 -9.92019 -9.90181 -9.89665 -9.89437 -9.89412 -9.89030 -9.88939 -9.88578 -9.19641 -7.02233 -7.00835 -7.00801 -1.00132 -0.97184 -0.91054 -0.87339 -0.86887 -0.83251 -0.83055 -0.78246 -0.75505 -0.73922 -0.72308 -0.70050 -0.69825 -0.68523 -0.66325 -0.66153 -0.63015 -0.62354 -0.60317 -0.59568 -0.58853 -0.56989 -0.54842 -0.53759 -0.52887 -0.52399 -0.52174 -0.49338 -0.48962 -0.47572 -0.44967 -0.44812 -0.44475 -0.43421 -0.43161 -0.42864 -0.42257 -0.41971 -0.41786 -0.40961 -0.40268 -0.39402 -0.39094 -0.38513 -0.38049 -0.37888 -0.37644 -0.37288 -0.36832 -0.36559 -0.35856 -0.35088 -0.34971 -0.34293 -0.33092 -0.32679 -0.32113 -0.31491 -0.31293 -0.30981 -0.30476 -0.29978 -0.29579 -0.28794 -0.28317 -0.28092 -0.27794 -0.26447 -0.25339 -0.24573 -0.23928 -0.22996 -0.22157 -0.21302 -0.16916 -0.15707 -0.10447 -0.07214 -0.04206 -0.02960 -0.02539 -0.01322 0.00227 0.03456 0.07238 0.07430 0.07990 0.08090 0.08720 0.09116 0.09271 0.10006 0.10282 0.10787 0.10950 0.11461 0.11673 0.12392 0.12789 0.12971 0.13402 0.13873 0.13983 0.14044 0.14464 0.14849 0.15066 0.15448 0.15836 0.16082 0.16630 0.16926 0.17734 0.17840 0.18117 0.18575 0.18885 0.19630 0.19793 0.19978 0.20402 0.20858 0.21574 0.22075 0.22482 0.22635 0.23225 0.23456 0.23713 0.24547 0.24658 0.25442 0.25822 0.26272 0.26713 0.26915 0.27659 0.28028 0.28940 0.29192 0.29307 0.29965 0.30060 0.30551 0.30934 0.31525 0.32045 0.32561 0.32715 0.33385 0.33860 0.34099 0.34525 0.35020 0.35357 0.35495 0.35694 0.36525 0.36698 0.36827 0.37181 0.37600 0.38129 0.38665 0.39092 0.39405 0.39439 0.39670 0.40921 0.41298 0.41491 0.42189 0.42497 0.42735 0.43609 0.44203 0.44524 0.44779 0.45149 0.45968 0.46594 0.47043 0.47867 0.48294 0.48537 0.49090 0.49459 0.49946 0.50462 0.51802 0.51833 0.52419 0.52808 0.54186 0.57760 0.58681 0.59209 0.59434 0.60028 0.60691 0.61553 0.62336 0.63681 0.63910 0.64090 0.64627 0.65849 0.66503 0.67251 0.67852 0.68821 0.72114 0.72858 0.73914 0.75437 0.75596 0.77018 0.77455 0.78227 0.79697 0.80958 0.82784 0.84056 0.84692 0.85111 0.86794 0.87347 0.87778 0.89617 0.91010 0.92066 0.92179 0.93032 0.93489 0.93572 0.94654 0.96023 0.96642 0.97727 0.98357 0.99751 1.00536 1.00646 1.01244 1.02576 1.02763 1.03143 1.04174 1.05164 1.07360 1.08805 1.09598 1.10336 1.11017 1.11856 1.13383 1.14723 1.15213 1.16111 1.16696 1.17007 1.18374 1.20844 1.21644 1.23478 1.25063 1.27914 1.28829 1.30551 1.31410 1.32428 1.34972 1.40063 1.41251 1.42430 1.49674 1.51965 1.53989 1.57948 1.60380 1.67468 1.71705 5.86173 5.89378 5.89679 8.80568 22.24670 22.31183 22.38269 22.46487 22.49560 22.53305 22.53674 22.56323 22.56849 22.57400 22.58074 22.58773 22.62488 22.64249 22.65106 22.65302 22.66694 22.67874 22.68050 22.69526 22.74951 22.78622 31.45823 31.49282 31.54964 31.57538 41.53380 41.54850 217.70911 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 Cl O O N 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 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 -0.039005 -0.240709 -0.251559 -0.072823 -0.176166 -0.215264 -0.435044 -0.346495 -0.371880 -0.393237 -0.401241 -0.360769 -0.390137 -0.362625 0.470018 -0.365775 -0.380701 -0.378065 0.163584 0.143313 0.115830 -0.226737 -0.234877 0.350629 -0.269549 -0.271039 -0.380306 -0.145519 -0.174539 0.204905 0.185483 0.183651 0.210812 0.204852 0.216157 0.210465 0.213403 0.181574 0.210649 0.205060 0.219202 0.219474 0.223516 0.249273 0.247014 0.215327 0.230916 0.217814 0.217279 0.345047 0.224541 0.299472 0.242008 0.262795 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 Cl O O N 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 -0.039005 -0.240709 -0.251559 -0.072823 -0.176166 -0.215264 -0.089998 0.043893 0.022583 0.027771 0.022627 0.031454 0.034125 0.080365 0.470018 0.130512 -0.165374 -0.147150 0.163584 0.143313 0.115830 -0.008924 -0.017598 0.350629 -0.045009 0.028433 -0.138297 -0.145519 0.088255 0.00000 -1.55161757e+00 8.70699559e-01 -7.77696293e-01 4.41381087e+02 3.32410044e+01 2.76127567e+02 2.40367497e+01 -8.55454411e+00 1.61876083e+02 -9.4166 -5.5157 -3.0363 -0.0014 0.0012 0.0015 4.6051 7.5408 15.0295 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 -3.8636 7.0148 14.9645 26.8648 38.8744 50.7004 61.8397 68.4173 92.2613 99.7043 101.2762 131.9585 153.3480 157.6403 164.0271 168.0936 211.4868 230.0490 240.1367 259.3570 297.4285 301.2572 310.8871 331.4923 341.9835 356.0283 377.8491 389.3918 405.9933 408.9868 421.6754 435.4440 442.3025 475.7075 506.4036 513.6134 518.0996 533.7425 552.9870 562.7743 613.5492 621.9952 624.1057 649.7112 678.7585 681.1210 690.1366 717.9447 721.6287 744.1806 745.4117 755.8783 766.1994 772.7216 787.1382 814.1986 817.9725 843.5625 872.0812 884.3240 893.4369 918.6171 927.4307 938.3501 951.8829 955.5306 958.5012 975.3746 977.1132 996.7342 1028.8364 1034.1762 1050.6719 1052.0408 1061.0232 1064.5785 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