Gaussian 09 GINC-KIMIK2030 CBGUSER 000195349 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:20,22,24,23,15,13,11,9,7,5,6,8,10,12,16,14,18,17,21,19,4,1,3,2/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:58OOOOCCCCCCCCCC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s14;s4s16;s2s17;s15;s3s18s19;s16;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s20;s20;s20;s22;s22;s22;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000195349.chk nprocshared=4 mem=7GB #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 000195349 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 20 20 20 22 22 22 23 23 23 24 24 24 17 51 19 23 21 24 18 52 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 17 20 43 44 18 22 19 21 21 45 46 47 48 49 50 53 54 55 56 57 58 1.3866 1.0002 1.3732 1.4527 1.386 1.4542 1.3732 1.0057 1.5346 1.5347 1.1071 1.107 1.5348 1.1073 1.1074 1.5347 1.1071 1.1072 1.5332 1.1074 1.1068 1.5347 1.1071 1.1071 1.5367 1.1091 1.1077 1.5345 1.1071 1.1071 1.5047 1.1097 1.1145 1.5352 1.1069 1.1069 1.4058 1.4102 1.5271 1.1076 1.1076 1.4082 1.4916 1.4136 1.4112 1.4095 1.0959 1.0959 1.0957 1.0987 1.0988 1.1031 1.0947 1.0954 1.095 1.098 1.0949 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 19 21 18 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 16 13 13 13 20 20 43 14 14 18 1 1 14 4 4 16 2 2 17 15 15 15 45 45 46 3 3 18 16 16 16 48 48 49 2 2 2 53 53 54 3 3 3 56 56 57 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 51 23 24 52 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 17 17 20 43 44 43 44 44 18 22 22 14 19 19 16 21 21 17 21 21 45 46 47 46 47 47 18 19 19 48 49 50 49 50 50 53 54 55 54 55 55 56 57 58 57 58 58 110.2153 117.8414 114.9628 109.6637 111.3964 109.904 109.9249 109.8311 109.8346 105.7979 111.4384 109.8716 109.8527 109.9227 109.8949 105.7018 111.4362 109.8946 109.8871 109.858 109.8529 105.7559 111.2762 109.7864 109.774 109.9476 110.1393 105.7708 111.4319 109.8888 109.8946 109.8411 109.8442 105.7856 111.5276 110.1498 110.3345 109.508 109.8807 105.2514 111.4389 109.8708 109.867 109.8686 109.8657 105.7744 111.0968 110.3058 109.8383 110.2836 110.1834 104.9628 111.4894 109.9643 109.9675 109.7732 109.7751 105.7096 121.1503 118.8524 119.9964 111.7193 109.8571 109.8592 109.7044 109.706 105.8246 118.0609 122.5252 119.4117 121.5416 116.3112 122.1472 117.9697 119.9837 122.0425 127.6635 114.6832 117.6495 111.6111 111.6135 111.1831 107.3708 107.4152 107.418 113.9413 125.7902 120.0959 111.3521 111.6727 111.4714 108.0031 106.9571 107.1458 110.0694 109.96 101.6099 110.8904 112.1301 111.8141 109.661 101.8797 110.2171 111.2919 111.3776 112.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 23 23 19 19 19 24 24 21 21 21 52 52 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 17 17 12 12 16 16 13 13 13 43 43 43 44 44 44 14 14 22 22 14 14 14 18 18 18 1 1 14 14 4 4 16 16 2 2 17 17 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 19 19 23 23 23 21 21 24 24 24 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 21 21 21 21 14 19 17 21 53 54 55 18 19 56 57 58 16 21 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 20 43 44 20 43 44 20 43 44 18 22 18 22 1 19 1 19 45 46 47 45 46 47 45 46 47 4 21 4 21 48 49 50 48 49 50 2 21 2 21 3 19 3 19 3 18 3 18 0.1853 -179.8667 -0.5662 -179.8285 61.7891 -60.662 -179.2311 -130.9561 53.8472 -63.9632 178.0545 58.9979 179.2647 -0.0116 179.9749 57.8895 -57.988 -58.0617 179.8529 63.9754 57.9926 -64.0927 -179.9702 179.9927 -57.9895 57.9866 57.9871 -179.9951 -64.019 -57.9728 64.045 -179.9789 179.9241 57.9743 -57.8923 -58.02 -179.9698 64.1636 57.9114 -64.0385 -179.905 -179.9995 -58.01 58.0031 57.9615 179.9511 -64.0358 -57.9736 64.0159 -179.971 179.7384 -58.45 57.3234 -58.4053 63.4063 179.1797 57.7665 179.5781 -64.6485 -180.0 -57.9834 57.9897 57.983 179.9996 -64.0273 -57.9734 64.0432 -179.9837 -178.8865 58.5013 -56.7232 58.9316 -63.6807 -178.9052 -56.2111 -178.8233 65.9521 179.997 -58.0088 57.9982 57.9792 179.9733 -64.0196 -57.9919 64.0022 -179.9907 -84.0324 95.6213 38.5926 -141.7537 154.0049 -26.3414 179.9963 58.0087 -58.0127 57.8918 -64.0957 179.8828 -57.8939 -179.8814 64.0971 179.9473 -0.5998 0.2975 179.7504 0.7513 -179.1936 -179.5909 0.4642 -60.0777 60.0791 -179.9967 61.9976 -177.8455 -57.9214 177.8432 -61.9999 57.9242 179.8338 -0.9058 0.3633 179.6238 -67.6992 53.1277 172.9424 111.7466 -127.4265 -7.6118 0.1913 179.4346 -179.8611 -0.6177 4.5043 -179.9985 -174.7416 0.7556 -5.7185 179.3563 174.9407 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 15516 LenP2D= 46841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.16D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00276 0.00300 0.00305 0.00307 0.00308 0.00309 0.00326 0.00346 0.00404 0.00433 0.00574 0.00641 0.00792 0.00992 0.01537 0.01575 0.01775 0.01838 0.01967 0.01987 0.02002 0.02014 0.02117 0.02176 0.02693 0.02994 0.03399 0.03402 0.03410 0.03417 0.03420 0.03426 0.03455 0.03479 0.03711 0.04275 0.04759 0.04766 0.04767 0.04772 0.04773 0.04773 0.04776 0.04804 0.04810 0.05467 0.05481 0.05562 0.07166 0.07305 0.08382 0.08400 0.08410 0.08412 0.08426 0.08443 0.08446 0.08454 0.08455 0.09486 0.10094 0.10170 0.10651 0.10763 0.12168 0.12251 0.12263 0.12273 0.12279 0.12293 0.12298 0.12299 0.12476 0.13306 0.15482 0.15905 0.15940 0.15991 0.15999 0.16000 0.16001 0.16013 0.16024 0.16024 0.16094 0.16225 0.16379 0.16741 0.21093 0.21748 0.21850 0.21902 0.21906 0.21908 0.21911 0.21913 0.21944 0.22785 0.23521 0.24461 0.24855 0.24998 0.25032 0.25106 0.25428 0.25643 0.27277 0.28944 0.28971 0.28992 0.28992 0.28999 0.29001 0.29036 0.29146 0.29564 0.30118 0.31553 0.32143 0.32530 0.32676 0.32765 0.32850 0.32855 0.32860 0.32878 0.32885 0.32894 0.32902 0.32905 0.32907 0.32910 0.32913 0.32914 0.32916 0.32925 0.32930 0.32932 0.33008 0.33330 0.33447 0.33796 0.33862 0.33913 0.34138 0.34142 0.34187 0.34205 0.34266 0.34350 0.34462 0.34661 0.36498 0.38215 0.39205 0.41430 0.42009 0.43659 0.44673 0.45874 0.46618 0.46854 0.47497 0.48588 0.50180 0.54506 0.66294 RFO step: Lambda=-6.60817139D-08. 1 2 3 0.00106049 0.00000136 0.00000000 0.00000126 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.67907 1.86910 2.66354 2.79765 2.67846 2.80293 2.65778 1.88522 2.92025 2.92014 2.09812 2.09847 2.92005 2.09789 2.09758 2.92027 2.09809 2.09808 2.91811 2.09814 2.09984 2.92039 2.09819 2.09840 2.94078 2.09389 2.09577 2.92042 2.09825 2.09830 2.87839 2.08671 2.10582 2.92122 2.09827 2.09846 2.69473 2.68655 2.91793 2.09638 2.09633 2.66986 2.86941 2.68538 2.68267 2.67010 2.09107 2.09112 2.08941 2.09244 2.09009 2.07956 2.08292 2.09148 2.08038 2.08102 2.08026 2.09180 1.91396 2.02366 2.02834 1.85676 1.98023 1.90626 1.90709 1.90653 1.90593 1.85352 1.97466 1.90794 1.90735 1.90881 1.90731 1.85387 1.97578 1.90768 1.90793 1.90729 1.90731 1.85388 1.97794 1.90623 1.90533 1.90562 1.91226 1.85224 1.98032 1.90660 1.90641 1.90676 1.90617 1.85329 1.96717 1.91209 1.91663 1.89525 1.92029 1.84849 1.97726 1.90723 1.90777 1.90684 1.90702 1.85365 1.97984 1.89232 1.90005 1.91569 1.94359 1.82534 1.97918 1.90813 1.90761 1.90584 1.90554 1.85332 2.11159 2.08052 2.09094 1.97182 1.90519 1.90487 1.91229 1.91198 1.85394 2.06547 2.13669 2.08102 2.13108 2.02839 2.12368 2.09637 2.06545 2.12135 2.15543 2.06555 2.06055 1.93693 1.93631 1.94737 1.87760 1.88132 1.88152 2.00029 2.17686 2.10382 1.94932 1.95123 1.91981 1.87319 1.87990 1.88767 1.92814 1.92403 1.83351 1.92657 1.93002 1.91969 1.91680 1.83676 1.92374 1.93745 1.92304 1.92446 0.12613 -3.02421 -1.04415 2.16057 1.09443 -1.03960 -3.10702 -2.20695 1.00600 -1.06228 3.13438 1.05962 3.08583 -0.05069 3.13663 1.00495 -1.01722 -1.01521 3.13629 1.11412 1.00546 -1.12623 3.13479 3.13701 -1.01587 1.00649 1.00582 3.13612 -1.12471 -1.01436 1.11595 3.13831 3.13178 1.00319 -1.01495 -1.02021 3.13439 1.11625 1.00242 -1.12617 3.13888 3.13492 -1.01633 1.00387 1.00439 3.13632 -1.12666 -1.01741 1.11453 3.13474 -3.13305 -1.02078 1.00251 -1.00412 1.10815 3.13144 1.01753 3.12980 -1.13009 3.14154 -1.01124 1.01050 1.00969 3.14010 -1.12135 -1.01047 1.11993 -3.14151 -3.13159 1.01890 -0.95718 1.02975 -1.10294 -3.07903 -0.98601 -3.11870 1.18840 3.13640 -1.01568 1.00607 1.00578 3.13688 -1.12455 -1.01533 1.11577 3.13753 -1.71459 1.40926 0.40507 -2.75427 2.41792 -0.74143 -3.13963 1.01132 -1.00802 1.01118 -1.12105 -3.14040 -1.00815 -3.14039 1.12345 3.12966 -0.01744 0.00593 -3.14118 0.02197 -3.11040 -3.13716 0.01365 -1.04250 1.04391 -3.14097 1.08575 -3.11103 -1.01273 3.11307 -1.08371 1.01459 -3.14037 -0.00402 0.00656 -3.14028 -1.14138 0.95789 3.05535 1.99465 -2.18927 -0.09181 0.03721 3.11584 -3.11309 -0.03446 0.04540 3.11890 -3.09104 -0.01754 -0.09894 3.11799 3.10231 0.03605 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00002 -0.00001 0.00000 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0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00007 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00007 -0.00006 0.00014 -0.00010 -0.00004 -0.00001 0.00001 0.00000 -0.00029 0.00027 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00022 -0.00022 -0.00001 -0.00008 0.00003 -0.00007 0.00005 -0.00009 0.00017 -0.00006 0.00007 0.00009 -0.00015 -0.00003 0.00009 -0.00009 0.00003 -0.00001 -0.00005 0.00012 0.00001 0.00067 0.00085 -0.00058 -0.00068 0.00153 0.00171 0.00151 0.00069 0.00083 -0.00052 -0.00042 -0.00045 -0.00052 -0.00051 -0.00015 -0.00013 -0.00016 -0.00015 -0.00012 -0.00015 -0.00014 -0.00012 -0.00015 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00029 0.00032 0.00028 0.00029 0.00031 0.00027 0.00028 0.00031 0.00027 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00017 -0.00007 0.00000 -0.00018 -0.00007 0.00000 -0.00014 -0.00004 0.00003 -0.00022 -0.00021 -0.00021 -0.00022 -0.00021 -0.00020 -0.00023 -0.00021 -0.00021 -0.00035 -0.00041 -0.00043 -0.00046 -0.00052 -0.00054 -0.00046 -0.00052 -0.00053 0.00008 0.00006 0.00006 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 0.00078 0.00076 0.00087 0.00086 0.00093 0.00092 -0.00015 -0.00011 -0.00014 -0.00013 -0.00009 -0.00012 -0.00015 -0.00011 -0.00013 0.00019 0.00022 0.00020 0.00023 0.00004 -0.00014 0.00003 -0.00016 0.00028 0.00027 0.00029 0.00026 0.00025 0.00027 0.00025 0.00025 0.00026 -0.00002 -0.00002 -0.00005 -0.00006 -0.00352 -0.00350 -0.00332 -0.00349 -0.00347 -0.00328 -0.00036 -0.00025 -0.00018 -0.00007 -0.00007 -0.00021 -0.00006 -0.00020 0.00020 0.00033 0.00011 0.00025 2.67901 1.86911 2.66355 2.79761 2.67864 2.80308 2.65785 1.88523 2.92024 2.92015 2.09811 2.09847 2.92007 2.09788 2.09757 2.92027 2.09809 2.09807 2.91810 2.09813 2.09983 2.92038 2.09819 2.09840 2.94081 2.09387 2.09578 2.92041 2.09825 2.09829 2.87835 2.08672 2.10582 2.92120 2.09827 2.09845 2.69469 2.68650 2.91794 2.09638 2.09632 2.66987 2.86943 2.68540 2.68260 2.67005 2.09107 2.09111 2.08940 2.09247 2.09003 2.07956 2.08298 2.09147 2.08037 2.08104 2.08026 2.09178 1.91401 2.02314 2.02783 1.85666 1.98024 1.90627 1.90708 1.90652 1.90592 1.85352 1.97464 1.90796 1.90737 1.90879 1.90731 1.85388 1.97574 1.90769 1.90793 1.90731 1.90733 1.85388 1.97790 1.90625 1.90532 1.90561 1.91228 1.85226 1.98033 1.90660 1.90639 1.90675 1.90619 1.85330 1.96720 1.91214 1.91662 1.89530 1.92015 1.84853 1.97724 1.90724 1.90777 1.90685 1.90702 1.85365 1.97975 1.89242 1.89996 1.91573 1.94363 1.82535 1.97918 1.90812 1.90760 1.90583 1.90557 1.85333 2.11150 2.08059 2.09096 1.97183 1.90519 1.90489 1.91226 1.91198 1.85395 2.06546 2.13676 2.08095 2.13121 2.02829 2.12364 2.09636 2.06547 2.12135 2.15514 2.06582 2.06058 1.93689 1.93634 1.94734 1.87760 1.88135 1.88153 2.00051 2.17664 2.10381 1.94924 1.95126 1.91974 1.87323 1.87981 1.88784 1.92808 1.92410 1.83361 1.92642 1.92999 1.91978 1.91671 1.83678 1.92373 1.93740 1.92316 1.92448 0.12680 -3.02336 -1.04473 2.15989 1.09596 -1.03789 -3.10550 -2.20626 1.00683 -1.06280 3.13395 1.05918 3.08531 -0.05120 3.13648 1.00482 -1.01738 -1.01536 3.13617 1.11397 1.00531 -1.12634 3.13464 3.13698 -1.01589 1.00646 1.00577 3.13609 -1.12474 -1.01440 1.11592 3.13827 3.13207 1.00351 -1.01467 -1.01992 3.13470 1.11652 1.00270 -1.12586 3.13915 3.13483 -1.01643 1.00377 1.00431 3.13623 -1.12675 -1.01750 1.11443 3.13463 -3.13322 -1.02085 1.00252 -1.00430 1.10808 3.13144 1.01739 3.12976 -1.13006 3.14132 -1.01145 1.01029 1.00947 3.13989 -1.12155 -1.01070 1.11972 3.14146 -3.13194 1.01849 -0.95761 1.02929 -1.10346 -3.07956 -0.98647 -3.11922 1.18787 3.13648 -1.01563 1.00613 1.00584 3.13692 -1.12451 -1.01526 1.11581 3.13757 -1.71381 1.41002 0.40594 -2.75341 2.41885 -0.74051 -3.13979 1.01121 -1.00816 1.01105 -1.12114 -3.14051 -1.00830 -3.14050 1.12332 3.12985 -0.01722 0.00613 -3.14095 0.02202 -3.11055 -3.13713 0.01350 -1.04222 1.04419 -3.14068 1.08601 -3.11077 -1.01245 3.11332 -1.08346 1.01486 -3.14039 -0.00404 0.00651 -3.14033 -1.14491 0.95439 3.05203 1.99115 -2.19274 -0.09509 0.03685 3.11559 -3.11327 -0.03453 0.04533 3.11869 -3.09110 -0.01774 -0.09874 3.11833 3.10242 0.03630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000009 0.007556 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.127469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 20 20 20 22 22 22 23 23 23 24 24 24 17 51 19 23 21 24 18 52 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 17 20 43 44 18 22 19 21 21 45 46 47 48 49 50 53 54 55 56 57 58 1.4177 0.9891 1.4095 1.4805 1.4174 1.4832 1.4064 0.9976 1.5453 1.5453 1.1103 1.1105 1.5452 1.1102 1.11 1.5453 1.1103 1.1103 1.5442 1.1103 1.1112 1.5454 1.1103 1.1104 1.5562 1.108 1.109 1.5454 1.1103 1.1104 1.5232 1.1042 1.1144 1.5458 1.1104 1.1105 1.426 1.4217 1.5441 1.1094 1.1093 1.4128 1.5184 1.421 1.4196 1.413 1.1065 1.1066 1.1057 1.1073 1.106 1.1005 1.1022 1.1068 1.1009 1.1012 1.1008 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 19 21 18 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 16 13 13 13 20 20 43 14 14 18 1 1 14 4 4 16 2 2 17 15 15 15 45 45 46 3 3 18 16 16 16 48 48 49 2 2 2 53 53 54 3 3 3 56 56 57 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 51 23 24 52 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 17 17 20 43 44 43 44 44 18 22 22 14 19 19 16 21 21 17 21 21 45 46 47 46 47 47 18 19 19 48 49 50 49 50 50 53 54 55 54 55 55 56 57 58 57 58 58 109.6616 115.9471 116.2155 106.3843 113.459 109.2207 109.2682 109.2362 109.2018 106.199 113.1396 109.3169 109.2833 109.3666 109.2809 106.2189 113.2039 109.3023 109.3162 109.2795 109.2811 106.2194 113.3275 109.219 109.1673 109.1842 109.5643 106.1253 113.4638 109.24 109.229 109.2492 109.2157 106.186 112.7105 109.5549 109.8151 108.59 110.0244 105.9108 113.2886 109.276 109.3072 109.2537 109.2644 106.2063 113.4366 108.422 108.8646 109.7609 111.3595 104.5845 113.3988 109.3276 109.2977 109.1968 109.1795 106.1875 120.9851 119.2048 119.8023 112.977 109.1595 109.1413 109.5661 109.5485 106.2228 118.3424 122.4233 119.2335 122.1018 116.2184 121.6779 120.1133 118.3418 121.5442 123.4971 118.3471 118.0608 110.9777 110.9422 111.5762 107.5787 107.7919 107.8029 114.6082 124.7251 120.5402 111.6877 111.7974 109.9969 107.3257 107.7102 108.1553 110.4744 110.2385 105.0525 110.3842 110.582 109.9903 109.8246 105.2385 110.2222 111.0078 110.1821 110.2637 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 23 23 19 19 19 24 24 21 21 21 52 52 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 17 17 12 12 16 16 13 13 13 43 43 43 44 44 44 14 14 22 22 14 14 14 18 18 18 1 1 14 14 4 4 16 16 2 2 17 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 17 17 19 19 23 23 23 21 21 24 24 24 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 21 21 21 14 19 17 21 53 54 55 18 19 56 57 58 16 21 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 20 43 44 20 43 44 20 43 44 18 22 18 22 1 19 1 19 45 46 47 45 46 47 45 46 47 4 21 4 21 48 49 50 48 49 50 2 21 2 21 3 19 3 19 3 18 3 7.2267 -173.2743 -59.8256 123.7915 62.7063 -59.5648 -178.0189 -126.4489 57.6396 -60.8641 179.5865 60.712 176.805 -2.9042 179.7157 57.5793 -58.2823 -58.1674 179.6963 63.8346 57.6084 -64.528 179.6104 179.7372 -58.2051 57.6674 57.629 179.6866 -64.4409 -58.1185 63.9392 179.8116 179.4378 57.4787 -58.1522 -58.4536 179.5872 63.9564 57.4344 -64.5247 179.8445 179.6175 -58.2315 57.5177 57.5471 179.6981 -64.5527 -58.293 63.858 179.6071 -179.5106 -58.4864 57.4398 -57.532 63.4923 179.4184 58.3002 179.3244 -64.7495 179.997 -57.9398 57.8973 57.8511 179.9144 -64.2486 -57.8957 64.1675 180.0045 -179.4269 58.3789 -54.8424 59.0002 -63.194 -176.4153 -56.4942 -178.6884 68.0903 179.7026 -58.1944 57.6436 57.6269 179.7299 -64.4321 -58.1739 63.9292 179.7672 -98.2386 80.7445 23.2088 -157.8081 138.5364 -42.4806 -179.8878 57.9443 -57.7556 57.9364 -64.2315 -179.9314 -57.763 -179.9309 64.3692 179.3165 -0.9994 0.3395 -179.9764 1.2589 -178.213 -179.7459 0.7823 -59.7307 59.8117 -179.9645 62.2089 -178.2486 -58.0249 178.3657 -62.0918 58.1319 -179.9299 -0.2302 0.3757 -179.9246 -65.3964 54.8829 175.0585 114.2849 -125.4358 -5.2602 2.1317 178.5244 -178.367 -1.9743 2.6013 178.7 -177.1036 -1.0049 -5.6686 178.6477 177.7492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.0366 1.6202 -1.8677 2.6810 -141.9527 -146.2736 -150.6601 -6.0740 3.9901 -0.8261 4.3428 0.0219 -4.3646 -6.0740 3.9901 -0.8261 -334.8904 59.8071 -36.8260 -45.7267 23.5767 -6.3782 -34.9380 8.9022 -13.1105 5.5504 -27540.5258 -1858.2583 -713.7940 -72.6028 18.6061 -186.5523 63.5886 84.1785 46.1689 -4910.7362 -4904.0656 -413.9768 -37.2250 5.9788 5.6449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:20,22,24,23,15,13,11,9,7,5,6,8,10,12,16,14,18,17,21,19,4,1,3,2/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:58OOOOCCCCCCCCCC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s14;s4s16;s2s17;s15;s3s18s19;s16;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s20;s20;s20;s22;s22;s22;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847019 0.0461228 0.0440731 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= 282 283 283 283 283 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 15375 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 279 279 280 281 282 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.39787281674 -1081.55688935200 -0.159016535262 -1081.90396119546 -0.347071843463 -1081.91690503205 -0.012943836591 -1081.94891687295 -0.032011840902 -1081.95090818252 -0.001991309569 -1081.95103066934 -0.000122486817 -1081.95104576513 -0.000015095789 -1081.95129427682 -0.000248511690 -1081.95129741284 -0.000003136018 -1081.95129651642 0.000000896416 -1081.95129809417 -0.000001577746 -1081.95129811286 -0.000000018694 -1081.95129811347 -0.000000000602 -1081.95129811354 -0.000000000073 -1081.95129811357 -0.000000000036 -1081.95129811 16 1.077441273614e+03 -6.506570978281e+03 2.355241691430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07840621e-01 6.37423233e-01 -7.34815529e-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 55 56 57 58 8 8 8 8 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 1 1 1 1 1 1 1 1 1 0.026326880 0.017661960 -0.015937192 -0.004682218 0.006775163 0.004404905 -0.002057342 -0.002673519 0.008426357 -0.020367552 -0.019666713 0.013487506 -0.000845440 0.000097179 0.006718101 0.000654896 -0.000239176 -0.006148261 0.000937046 -0.000255051 -0.006627397 -0.000577871 -0.000812075 0.006532721 -0.000840377 0.000197456 0.006701447 0.002793592 0.000334559 -0.002348112 0.001055697 -0.000231844 -0.006408583 -0.004060446 -0.002304992 -0.002578890 0.000428774 0.000262564 0.006255082 -0.004710224 0.001795042 -0.003373651 0.001154696 -0.000012256 -0.000444797 -0.007934662 0.001738096 0.003899198 -0.007440698 -0.008885722 0.004564189 0.010905039 0.010033005 -0.005060285 0.000864688 -0.020285489 0.001292441 0.005467715 0.000360367 0.002914491 0.018994885 -0.008650797 -0.004993210 0.002403448 -0.013227193 0.002536826 -0.010579191 0.010635226 0.005272505 -0.009986131 0.004091520 0.012436252 0.000035547 -0.002040440 0.000071779 -0.000116935 0.002122013 -0.000163133 -0.000082863 0.001948040 -0.000194866 0.000056207 -0.001847351 -0.000188009 -0.000107881 0.002069017 -0.000094009 0.000075657 -0.002003316 0.000018468 -0.000113604 -0.001862801 0.000069457 -0.000093922 0.002496194 -0.000554059 0.000050191 -0.002086853 0.000032973 -0.000135743 0.002086542 -0.000147536 0.000602962 0.000674199 -0.001894915 0.000112045 0.001321750 -0.000694725 -0.000074746 0.002094590 -0.000032682 0.000114440 -0.002038522 0.000102115 0.001239706 0.001784879 0.002012560 0.004547156 -0.002919734 -0.001970716 0.000109292 -0.002274801 -0.000033226 -0.000107821 0.002253919 -0.000213967 -0.000806260 -0.001263949 -0.000087729 -0.000880990 0.001205642 -0.000155106 0.000199231 -0.005837113 -0.003656811 -0.000318872 0.005606434 -0.003988097 0.005924293 0.000389267 0.003996312 0.002152136 -0.002386511 -0.005672237 0.004485625 -0.000797185 -0.000293612 -0.000710562 0.002371835 -0.000671825 -0.008744976 0.001666059 0.004467802 0.009162873 0.001877104 -0.003803803 0.000695471 0.005005880 -0.002944520 0.001572391 0.005188792 -0.000574378 -0.000344180 0.008624152 -0.001411802 -0.002881002 0.000686236 -0.001852080 -0.009319658 0.001723263 -0.002336999 -0.004200411 -0.002574542 -0.008662271 0.026326880 0.005762281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.97022003869 -1081.97022946279 -0.000009424099 -1081.97022931161 0.000000151186 -1081.97022951003 -0.000000198424 -1081.97022951091 -0.000000000883 -1081.97022951173 -0.000000000819 -1081.97022951180 -0.000000000065 -1081.97022951180 -0.000000000007 -1081.97022951 8 1.076415552594e+03 -6.450505126342e+03 2.327756887600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788190 -18.787629 -18.776316 -18.773791 -9.956253 -9.954373 -9.952257 -9.950468 -9.936605 -9.931770 -9.909602 -9.907923 -9.907691 -9.897879 -9.893586 -9.889617 -9.887416 -9.885749 -9.885661 -9.884693 -9.883841 -9.883324 -9.881951 -9.877510 -0.971935 -0.965411 -0.946554 -0.935760 -0.774580 -0.735740 -0.724335 -0.709494 -0.695103 -0.681118 -0.664952 -0.646917 -0.635750 -0.618971 -0.606951 -0.587269 -0.566454 -0.547089 -0.529469 -0.518332 -0.516025 -0.509324 -0.506397 -0.496062 -0.475761 -0.445593 -0.437026 -0.430329 -0.426708 -0.416224 -0.408475 -0.399545 -0.392379 -0.387495 -0.383596 -0.380031 -0.378317 -0.375104 -0.368250 -0.365994 -0.357294 -0.354165 -0.346610 -0.343119 -0.336866 -0.333984 -0.324251 -0.322904 -0.319973 -0.312704 -0.307783 -0.303749 -0.299379 -0.296086 -0.294291 -0.290433 -0.287507 -0.282236 -0.280129 -0.278128 -0.275387 -0.272696 -0.269829 -0.254525 -0.248342 -0.238925 -0.226343 -0.184525 -0.166210 -0.026923 -0.007264 0.012851 0.033713 0.058439 0.080856 0.083830 0.086509 0.090175 0.094100 0.095193 0.099875 0.106985 0.109728 0.114972 0.122378 0.126734 0.132165 0.133776 0.137554 0.139321 0.142209 0.146857 0.150472 0.154104 0.158078 0.161059 0.162046 0.170365 0.171197 0.174312 0.177053 0.178678 0.180109 0.181608 0.183917 0.185343 0.188607 0.193138 0.194202 0.196021 0.198845 0.201095 0.206669 0.208939 0.209422 0.218108 0.222495 0.227330 0.229231 0.232324 0.236200 0.240034 0.242645 0.244737 0.253400 0.261876 0.265044 0.268974 0.272840 0.280592 0.281043 0.285083 0.294462 0.300864 0.303561 0.304831 0.308650 0.309724 0.312604 0.313621 0.316961 0.324657 0.332380 0.337030 0.340987 0.346432 0.353373 0.360390 0.369699 0.375003 0.377863 0.381837 0.385545 0.393384 0.403370 0.408653 0.414752 0.420016 0.425345 0.430664 0.435137 0.440248 0.442742 0.454896 0.459237 0.466967 0.477023 0.483362 0.486454 0.491684 0.503757 0.509012 0.510973 0.522687 0.531061 0.536230 0.550309 0.553204 0.557495 0.582853 0.589518 0.596487 0.602583 0.614750 0.619052 0.647768 0.670802 0.712849 0.716321 0.729116 0.746149 0.759966 0.781286 0.805873 0.821061 0.836537 0.839917 0.866309 0.868519 0.878358 0.888453 0.895651 0.906266 0.909620 0.914477 0.927093 0.944556 0.948698 0.961680 0.964052 0.967295 0.979665 0.986906 0.997237 0.999717 1.004144 1.014706 1.021052 1.029612 1.037592 1.052693 1.065969 1.078119 1.081923 1.085976 1.088696 1.092816 1.103842 1.109853 1.114780 1.126012 1.131613 1.142469 1.145962 1.150055 1.163488 1.171384 1.175962 1.180175 1.181327 1.182645 1.189988 1.194635 1.209212 1.212594 1.229794 1.237174 1.252676 1.260939 1.271323 1.312554 1.361925 1.385033 1.448550 1.499937 1.565177 1.671746 1.747215 1.777484 1.797922 22.310489 22.492423 22.527020 22.533571 22.542196 22.574768 22.583998 22.589572 22.605175 22.629802 22.644200 22.650975 22.667533 22.678094 22.685328 22.691673 22.693454 22.696363 22.716880 22.836833 41.511637 41.547111 41.561288 41.572929 29.116843 29.117952 29.117475 29.116983 15.955016 15.954944 15.954499 15.954494 15.958489 15.958528 15.954414 15.956666 15.954728 15.957910 15.958043 15.958063 15.958103 15.958927 15.958138 15.958135 15.958202 15.958202 15.955697 15.957730 2.417858 2.523574 2.597972 2.692475 1.604050 1.348976 1.359310 1.430029 1.513410 1.558104 1.620297 1.498819 1.524630 1.578244 1.574471 1.597977 1.581215 1.674449 1.452864 1.378648 1.477636 1.219029 1.251705 1.563526 1.637486 1.692563 1.322041 1.594005 1.120830 0.990489 1.225847 0.985353 1.248699 1.150948 1.164243 1.152772 1.119428 1.077056 1.071995 1.225347 1.157940 1.269845 1.239349 1.305882 1.249882 1.277179 1.229420 1.406079 1.562352 1.939538 1.280260 1.320256 1.757116 1.770417 1.559789 1.522105 1.159110 1.185106 1.661554 1.232874 1.173313 1.035039 1.007931 1.595127 2.137606 2.078551 1.911627 1.834070 1.921911 1.667730 1.883736 1.871038 1.675648 1.879901 0.985364 1.192450 1.454472 1.046964 1.122725 1.471127 1.538502 1.142173 1.390732 1.429053 1.188389 1.262099 1.128371 1.367866 1.155628 1.137958 1.354097 1.342128 1.020499 1.558427 1.073120 1.084243 1.271954 1.106313 1.295908 1.270430 1.203390 1.211627 0.869813 1.280209 1.115164 1.351860 1.286733 1.533152 1.376723 1.136914 1.149198 1.329152 1.265316 2.038704 1.414047 1.450054 1.817180 1.466468 1.458052 1.594533 1.232136 1.291432 1.382057 1.662264 1.314903 1.425267 1.587259 1.568563 1.612103 1.272708 1.586231 1.925026 1.565189 2.022015 1.499493 1.231171 1.226626 1.368099 1.312593 1.414118 1.994830 1.786058 1.437755 1.478739 1.822909 1.605004 1.732285 1.871493 1.766219 1.863511 1.614393 1.830263 1.637704 2.037933 1.890367 2.312235 2.288516 2.234902 2.342029 2.293860 1.959675 1.921039 1.786720 1.605420 2.128482 1.961934 2.209375 1.887743 2.021420 2.203744 2.766046 1.633060 2.566070 2.381543 2.130743 1.792836 1.326139 1.635625 1.915675 2.458172 2.254258 3.000286 2.263527 2.089929 2.317693 2.082309 2.118021 2.517200 2.567786 2.475027 2.359829 2.348454 2.474710 2.605674 2.583703 2.278938 2.994173 2.745664 2.978726 2.917214 2.586044 2.933465 3.039308 2.858564 2.893272 2.676328 3.090869 2.986859 3.059870 3.014665 2.435025 3.048657 2.976905 2.818797 2.801564 2.497293 3.059712 3.045549 2.621104 2.765841 2.701484 2.747101 2.884184 2.781134 2.581293 2.600215 2.695688 2.767331 2.694965 2.734969 2.655259 2.733596 2.610891 2.637192 2.668728 2.721883 2.577014 2.579963 2.608404 2.673600 2.573178 2.844710 2.613475 2.772907 2.824708 2.657967 2.839043 2.977594 2.953959 2.717736 2.677455 2.894041 2.735596 2.792813 2.833580 2.851388 5.112974 5.379303 5.324843 5.163204 57.407580 57.417282 57.391851 57.391956 57.418072 57.417085 57.411104 57.414770 57.411799 57.406173 57.394279 57.398346 57.389838 57.380925 57.376203 57.376930 57.375167 57.389902 57.394300 57.389208 105.847087 105.843214 105.841203 105.841583 1.076415552594D+03 PT12895.200S Wed Nov 1 20:49:40 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13225 0.85948 0.94103 0.89938 1.10441 1.12814 1.24317 0.31550 0.35970 0.45904 1.13225 0.85943 0.93877 0.89453 1.19673 0.97469 1.28814 0.39532 0.15286 0.45039 1.13226 0.85948 0.93609 0.90557 0.97772 1.29134 1.18391 0.16751 0.43865 0.41249 1.13225 0.85950 0.94325 0.89369 1.10402 1.12864 1.24053 0.31278 0.36828 0.45177 1.17429 0.81420 0.72390 0.61184 0.86732 0.91444 0.87964 0.05273 0.21729 0.14071 1.17429 0.81419 0.72361 0.61426 0.86677 0.91605 0.87884 0.05246 0.22201 0.13657 1.17429 0.81420 0.72391 0.61198 0.86778 0.91473 0.87894 0.05241 0.21745 0.13932 1.17428 0.81420 0.72347 0.61386 0.86779 0.91411 0.88107 0.04487 0.21325 0.13670 1.17429 0.81420 0.72396 0.61140 0.86764 0.91427 0.87927 0.05267 0.21477 0.13994 1.17429 0.81416 0.72440 0.61542 0.85688 0.92293 0.87923 0.03618 0.23739 0.12142 1.17429 0.81420 0.72430 0.61062 0.86784 0.91455 0.87909 0.04769 0.20897 0.14047 1.17423 0.81412 0.71640 0.71723 0.87831 0.91785 0.88731 0.08014 0.28304 0.14764 1.17430 0.81422 0.72533 0.60497 0.86676 0.91437 0.87848 0.04414 0.20346 0.13418 1.17425 0.81386 0.74129 0.37950 0.88076 0.90682 0.84383 -0.05140 -0.25413 0.11596 1.17429 0.81427 0.72485 0.59921 0.86143 0.91647 0.88218 0.04387 0.19994 0.14350 1.17425 0.81387 0.74579 0.39085 0.88192 0.90680 0.84126 -0.03344 -0.12021 0.13656 1.17427 0.81387 0.75462 0.36178 0.89694 0.81914 0.87028 0.15820 0.04318 0.21099 1.17431 0.81383 0.76336 0.33820 0.91662 0.80810 0.85278 0.10691 0.12330 0.17226 1.17427 0.81389 0.76177 0.29189 0.88264 0.81345 0.89632 0.11219 -0.02943 0.16702 1.17423 0.81433 0.72649 0.67255 0.88678 0.92139 0.91052 0.15970 0.23502 0.20915 1.17422 0.81393 0.75198 0.33081 0.80358 0.94122 0.85659 0.05344 0.17079 0.15040 1.17413 0.81428 0.72075 0.72715 0.92641 0.89993 0.92924 0.24118 0.19582 0.24911 1.17435 0.81417 0.75488 0.67263 0.96132 0.72297 0.95571 0.17121 0.08301 0.18537 1.17434 0.81426 0.75065 0.68208 0.75954 0.95443 0.93296 0.09616 0.18352 0.17779 0.51546 0.28430 0.51559 0.28641 0.51528 0.28314 0.51506 0.28131 0.51543 0.28570 0.51535 0.28502 0.51512 0.27941 0.51606 0.28945 0.51539 0.28703 0.51545 0.28761 0.51418 0.26565 0.51444 0.26388 0.51522 0.29000 0.51519 0.28964 0.51168 0.24541 0.51896 0.30569 0.51508 0.29303 0.51511 0.29331 0.51506 0.28810 0.51508 0.28831 0.51518 0.27170 0.51520 0.27186 0.51577 0.26607 0.51248 0.25950 0.51462 0.26306 0.50688 0.20554 0.47563 0.17262 0.46502 0.15894 0.51520 0.24877 0.51475 0.24510 0.51916 0.26583 0.50820 0.21750 0.51784 0.25910 0.51910 0.26876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H -0.442101 -0.283116 -0.305032 -0.434718 -0.396357 -0.399034 -0.394996 -0.383597 -0.392419 -0.382306 -0.382015 -0.616279 -0.360210 0.449257 -0.360008 0.262350 -0.103270 -0.069686 0.115990 -0.710161 -0.046964 -0.877981 -0.495634 -0.525728 0.200241 0.198005 0.201574 0.203629 0.198868 0.199629 0.205474 0.194491 0.197572 0.196936 0.220172 0.221676 0.194785 0.195173 0.242904 0.175351 0.191886 0.191576 0.196842 0.196614 0.213117 0.212934 0.218158 0.228018 0.222315 0.287584 0.351754 0.376045 0.236025 0.240152 0.215012 0.274301 0.223060 0.212145 0.00000 -9.95437 -9.95226 -9.95047 -9.93660 -9.93177 -9.90960 -9.90792 -9.90769 -9.89788 -9.89359 -9.88962 -9.88742 -9.88575 -9.88566 -9.88469 -9.88384 -9.88332 -9.88195 -9.87751 -0.97194 -0.96541 -0.94655 -0.93576 -0.77458 -0.73574 -0.72433 -0.70949 -0.69510 -0.68112 -0.66495 -0.64692 -0.63575 -0.61897 -0.60695 -0.58727 -0.56645 -0.54709 -0.52947 -0.51833 -0.51603 -0.50932 -0.50640 -0.49606 -0.47576 -0.44559 -0.43703 -0.43033 -0.42671 -0.41622 -0.40847 -0.39954 -0.39238 -0.38750 -0.38360 -0.38003 -0.37832 -0.37510 -0.36825 -0.36599 -0.35729 -0.35416 -0.34661 -0.34312 -0.33687 -0.33398 -0.32425 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0.49168 0.50376 0.50901 0.51097 0.52269 0.53106 0.53623 0.55031 0.55320 0.55749 0.58285 0.58952 0.59649 0.60258 0.61475 0.61905 0.64777 0.67080 0.71285 0.71632 0.72912 0.74615 0.75997 0.78129 0.80587 0.82106 0.83654 0.83992 0.86631 0.86852 0.87836 0.88845 0.89565 0.90627 0.90962 0.91448 0.92709 0.94456 0.94870 0.96168 0.96405 0.96730 0.97967 0.98691 0.99724 0.99972 1.00414 1.01471 1.02105 1.02961 1.03759 1.05269 1.06597 1.07812 1.08192 1.08598 1.08870 1.09282 1.10384 1.10985 1.11478 1.12601 1.13161 1.14247 1.14596 1.15006 1.16349 1.17138 1.17596 1.18018 1.18133 1.18264 1.18999 1.19463 1.20921 1.21259 1.22979 1.23717 1.25268 1.26094 1.27132 1.31255 1.36193 1.38503 1.44855 1.49994 1.56518 1.67175 1.74721 1.77748 1.79792 22.31049 22.49242 22.52702 22.53357 22.54220 22.57477 22.58400 22.58957 22.60517 22.62980 22.64420 22.65098 22.66753 22.67809 22.68533 22.69167 22.69345 22.69636 22.71688 22.83683 41.51164 41.54711 41.56129 41.57293 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78819 -18.78763 -18.77632 -18.77379 -9.95625 -9.95437 -9.95226 -9.95047 -9.93660 -9.93177 -9.90960 -9.90792 -9.90769 -9.89788 -9.89359 -9.88962 -9.88742 -9.88575 -9.88566 -9.88469 -9.88384 -9.88332 -9.88195 -9.87751 -0.97194 -0.96541 -0.94655 -0.93576 -0.77458 -0.73574 -0.72433 -0.70949 -0.69510 -0.68112 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13229 0.85946 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0.29165 0.51381 0.28638 0.51388 0.29791 0.51380 0.29381 0.51378 0.29471 0.51334 0.26530 0.51437 0.26966 0.51365 0.29690 0.51363 0.29626 0.51488 0.23383 0.51424 0.28444 0.51355 0.29855 0.51353 0.29921 0.51416 0.29082 0.51418 0.29106 0.51094 0.27935 0.51095 0.27953 0.51141 0.27334 0.50885 0.26258 0.50996 0.26688 0.50808 0.20406 0.48268 0.15611 0.46968 0.15427 0.50877 0.22646 0.51265 0.27138 0.51464 0.26092 0.50728 0.21817 0.51430 0.25989 0.51261 0.27117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H -0.425074 -0.301500 -0.325671 -0.437491 -0.384470 -0.390994 -0.386131 -0.364738 -0.381117 -0.396628 -0.373676 -0.643975 -0.352766 0.473803 -0.356999 0.235386 -0.105731 -0.081631 0.097558 -0.696403 -0.005463 -0.868687 -0.519101 -0.518324 0.194690 0.193110 0.195861 0.198514 0.193643 0.194538 0.199810 0.188214 0.192390 0.191507 0.221356 0.215969 0.189452 0.190109 0.251293 0.201325 0.187894 0.187263 0.195019 0.194760 0.209705 0.209522 0.215253 0.228571 0.223161 0.287865 0.361212 0.376049 0.264772 0.215972 0.224445 0.274548 0.225809 0.216218 0.00000 6.38240535e-01 4.07976285e-01 -2.40800831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6222 1.0370 -0.6121 2.0203 -144.3856 -148.6584 -149.5788 -5.0959 -1.2234 3.7101 3.1553 -1.1174 -2.0379 -5.0959 -1.2234 3.7101 -308.6291 57.0585 -14.8138 -24.4889 28.9857 18.5519 -35.5293 12.0843 4.7094 -21.7310 -28129.1857 -1927.0870 -659.6330 -293.5191 -26.1273 -393.5358 7.5983 20.5154 -59.7022 -5210.9479 -5067.2192 -423.2238 25.0993 -56.6778 -71.2079 0 -1081.9702295 4.624E-9 1.383E-5 2.3459013,-0.830788,-1.5151133,-3.7886855,-0.9095872,2.7583944 C01 [X(C20H34O4)] 0.6382405 0.4079763 -0.2408008 @ -0.000005641 0.000005701 0.000003331 -0.000006769 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0.000001503 -0.000000714 0.000000928 -0.000004373 0.000000197 0.000004377 0.000001287 -0.000002354 -0.000002188 0.000006253 0.000000163 -0.000007373 0.000000635 0.000000170 -0.000000163 0.000000558 -0.000000500 -0.000003985 -0.000001467 -0.000001737 0.000002971 0.000001874 -0.000003596 0.000002935 -0.000007258 0.000000505 0.000002127 -0.000006105 -0.000000796 0.000005910 -0.000000150 0.000000006 -0.000001128 0.000002233 0.000002668 -0.000000114 0.000000527 -0.000000620 0.000000651 -0.000000404 0.000000422 -0.000002447 -0.000001363 -0.000000551 0.000006570 -0.000004459 0.000001031 0.000003103 -0.000008174 -0.000004267 0.000003676 -0.000001037 -0.000000212 -0.000003954 -0.000002645 -0.000005416 0.000003577 -0.000006494 -0.000010173 -0.000003263 0.000011968 0.000000015 0.000007549 -0.000001485 -0.000001778 0.000005919 0.000016116 -0.000000125 -0.000007871 -0.000021014 -0.000001260 0.000016339 0.000012455 0.000005364 0.000003501 -0.000004528 0.000013249 -0.000000240 -0.000012392 0.000002765 0.000001431 -0.000012583 0.000001409 0.000002889 0.000007170 0.000002054 0.000001891 0.000001170 0.000002611 -0.000002458 0.000010325 304.2115999999998 AuxInfo=1/0/N:20,22,24,23,15,13,11,9,7,5,6,8,10,12,16,14,18,17,21,19,4,1,3,2/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:58OOOOCCCCCCCCCC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s14;s4s16;s2s17;s15;s3s18s19;s16;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s20;s20;s20;s22;s22;s22;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000195349 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:20,22,24,23,15,13,11,9,7,5,6,8,10,12,16,14,18,17,21,19,4,1,3,2/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:58OOOOCCCCCCCCCC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s14;s4s16;s2s17;s15;s3s18s19;s16;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s20;s20;s20;s22;s22;s22;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2608.inp" -scrdir="/scratch/" chk=000195349-Freq.chk nprocshared=4 mem=7GB #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 000195349 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000033 0.073603 0.022590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.3624523834 308 712 308 93 93 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 58 58 58 1.00e+00 60 F C20H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:20,22,24,23,15,13,11,9,7,5,6,8,10,12,16,14,18,17,21,19,4,1,3,2/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:58OOOOCCCCCCCCCC3CC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s14;s4s16;s2s17;s15;s3s18s19;s16;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s20;s20;s20;s22;s22;s22;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847019 0.0461228 0.0440731 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= 22578 NPrTT= 112234 LenC2= 15375 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 279 279 280 280 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.44879376463 -1081.59532493553 -0.146531170905 -1081.92532215883 -0.329997223294 -1081.94852803221 -0.023205873385 -1081.96830768193 -0.019779649716 -1081.96997832317 -0.001670641240 -1081.97010906766 -0.000130744491 -1081.97011874307 -0.000009675411 -1081.97023056548 -0.000111822409 -1081.97023285551 -0.000002290031 -1081.97023213771 0.000000717801 -1081.97023336711 -0.000001229406 -1081.97023338405 -0.000000016938 -1081.97023338511 -0.000000001054 -1081.97023338518 -0.000000000077 -1081.97023338518 0.000000000006 -1081.97023339 16 1.076415569470e+03 -6.450505209324e+03 2.327756954085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523204 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= 560000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.64D+02 8.00D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.16D+02 2.36D+00. 174 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 2.99D-01 4.33D-02. 172 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 7.40D-05 6.97D-04. 79 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 6.45D-09 9.23D-06. 4 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.99D-13 5.24D-08. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 9.39D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 779 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.156 6.477 232.807 -23.391 1.935 173.698 421.017 8.357 438.193 -58.825 23.457 305.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6734S Wed Nov 1 21:17:57 2017 -18.78820 -18.78763 -18.77631 -18.77379 -9.95625 -9.95437 -9.95227 -9.95047 -9.93660 -9.93177 -9.90961 -9.90793 -9.90769 -9.89788 -9.89358 -9.88962 -9.88742 -9.88575 -9.88566 -9.88469 -9.88384 -9.88332 -9.88195 -9.87751 -0.97193 -0.96541 -0.94655 -0.93576 -0.77459 -0.73574 -0.72434 -0.70949 -0.69510 -0.68112 -0.66495 -0.64692 -0.63575 -0.61897 -0.60695 -0.58727 -0.56645 -0.54709 -0.52947 -0.51833 -0.51603 -0.50932 -0.50640 -0.49606 -0.47576 -0.44559 -0.43703 -0.43033 -0.42671 -0.41622 -0.40848 -0.39954 -0.39238 -0.38749 -0.38360 -0.38003 -0.37832 -0.37510 -0.36825 -0.36599 -0.35729 -0.35416 -0.34661 -0.34312 -0.33687 -0.33398 -0.32425 -0.32290 -0.31997 -0.31270 -0.30778 -0.30375 -0.29938 -0.29609 -0.29429 -0.29043 -0.28751 -0.28224 -0.28013 -0.27813 -0.27539 -0.27270 -0.26983 -0.25453 -0.24834 -0.23893 -0.22634 -0.18452 -0.16621 -0.02692 -0.00726 0.01285 0.03371 0.05845 0.08086 0.08383 0.08651 0.09018 0.09410 0.09519 0.09987 0.10698 0.10972 0.11497 0.12238 0.12674 0.13217 0.13378 0.13755 0.13932 0.14221 0.14686 0.15047 0.15410 0.15808 0.16106 0.16204 0.17038 0.17120 0.17431 0.17705 0.17868 0.18011 0.18161 0.18392 0.18534 0.18861 0.19315 0.19420 0.19603 0.19885 0.20109 0.20667 0.20895 0.20944 0.21811 0.22250 0.22734 0.22923 0.23233 0.23620 0.24004 0.24265 0.24474 0.25341 0.26187 0.26505 0.26897 0.27284 0.28059 0.28104 0.28509 0.29446 0.30086 0.30356 0.30484 0.30865 0.30972 0.31261 0.31362 0.31696 0.32466 0.33237 0.33702 0.34098 0.34642 0.35338 0.36040 0.36970 0.37500 0.37784 0.38183 0.38554 0.39340 0.40338 0.40867 0.41475 0.42000 0.42534 0.43066 0.43509 0.44025 0.44269 0.45490 0.45924 0.46697 0.47703 0.48336 0.48645 0.49168 0.50376 0.50902 0.51098 0.52269 0.53107 0.53623 0.55031 0.55321 0.55750 0.58286 0.58954 0.59649 0.60258 0.61476 0.61906 0.64777 0.67081 0.71287 0.71633 0.72912 0.74617 0.75997 0.78129 0.80587 0.82106 0.83655 0.83992 0.86631 0.86852 0.87837 0.88844 0.89564 0.90627 0.90962 0.91448 0.92710 0.94456 0.94870 0.96168 0.96406 0.96730 0.97967 0.98691 0.99724 0.99972 1.00415 1.01471 1.02106 1.02961 1.03760 1.05270 1.06598 1.07812 1.08195 1.08598 1.08870 1.09282 1.10385 1.10986 1.11479 1.12601 1.13162 1.14247 1.14597 1.15006 1.16348 1.17139 1.17597 1.18018 1.18133 1.18265 1.19002 1.19465 1.20924 1.21260 1.22980 1.23717 1.25267 1.26096 1.27132 1.31256 1.36193 1.38504 1.44855 1.49993 1.56517 1.67174 1.74722 1.77749 1.79793 22.31049 22.49243 22.52702 22.53357 22.54220 22.57477 22.58400 22.58957 22.60518 22.62981 22.64420 22.65098 22.66754 22.67810 22.68533 22.69168 22.69346 22.69636 22.71688 22.83683 41.51163 41.54711 41.56129 41.57294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H -0.425080 -0.301541 -0.325635 -0.437501 -0.384459 -0.390974 -0.386111 -0.364735 -0.381105 -0.396546 -0.373649 -0.644148 -0.352767 0.473827 -0.356946 0.235311 -0.105763 -0.081418 0.097530 -0.696402 -0.005519 -0.868667 -0.519139 -0.518279 0.194686 0.193100 0.195856 0.198503 0.193638 0.194526 0.199810 0.188206 0.192386 0.191497 0.221341 0.215964 0.189445 0.190095 0.251341 0.201350 0.187890 0.187255 0.195002 0.194749 0.209703 0.209515 0.215247 0.228564 0.223167 0.287851 0.361216 0.376058 0.264787 0.215971 0.224450 0.274533 0.225796 0.216218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.063865 -0.301541 -0.325635 -0.061443 0.003327 0.003385 0.002053 0.023281 0.002778 0.040760 0.005891 -0.191457 0.022378 0.473827 0.032805 0.235311 -0.105763 -0.081418 0.097530 -0.061938 -0.005519 -0.129086 0.186069 0.198267 0.00000 -6.45334912e-01 3.84014084e-01 2.60554517e-01 3.16155770e+02 6.47702325e+00 2.32807130e+02 -2.33907841e+01 1.93491345e+00 1.73698327e+02 -4.7882 -0.0017 -0.0007 0.0008 3.8538 8.5376 12.0364 18.0868 27.7564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2366 18.0397 27.7506 33.1411 42.6041 60.3105 69.7352 74.2008 82.2460 95.0356 99.9214 104.2356 109.6953 120.9271 131.3353 135.9430 138.9575 143.5952 153.6281 159.2917 168.7371 176.6245 181.8834 217.7377 228.7606 249.4868 267.5612 274.1733 299.2050 306.4592 316.1875 324.0782 347.6133 351.9683 366.6499 399.1441 406.2874 417.2122 453.5946 474.5721 484.4450 500.1813 549.3917 573.9908 603.8255 643.1829 662.5614 677.5637 720.0652 722.6793 728.1449 740.8775 767.1854 792.8594 804.6268 826.4339 860.1898 874.3716 887.5300 916.7923 925.3077 962.7086 975.5093 982.5679 994.0324 1010.4047 1021.1201 1031.2751 1037.4988 1039.9484 1060.7811 1067.7189 1077.5213 1078.4036 1080.4516 1082.8311 1088.9987 1112.8954 1114.4663 1116.2106 1122.2859 1155.1324 1158.1545 1181.5671 1198.0415 1201.1892 1203.7852 1227.6641 1231.7404 1235.7990 1251.6724 1255.8074 1262.3624 1275.3694 1276.4071 1283.6227 1286.5308 1289.8221 1292.1604 1293.9537 1313.4205 1332.6623 1346.7840 1351.8340 1354.8086 1355.2977 1359.7903 1388.1015 1390.3256 1398.6495 1406.9860 1431.0269 1441.1394 1454.5098 1456.6824 1459.7713 1459.8345 1463.5068 1463.7224 1467.3543 1468.9962 1472.9432 1476.3337 1477.7644 1481.5975 1482.5888 1485.2943 1486.6281 1487.7504 1488.4853 1489.7335 1509.1308 1594.1907 1627.0437 2917.1364 2947.0392 2948.2395 2948.8750 2950.3422 2952.6625 2957.5182 2962.7576 2967.4438 2970.8674 2972.9168 2973.4155 2977.0803 2978.0677 2981.0746 2983.9751 2988.4472 2995.5067 3006.3465 3017.2821 3026.3337 3033.8920 3041.1280 3044.2898 3051.3774 3067.3719 3069.8808 3084.5306 3089.0961 3108.6213 3124.1619 3130.5781 3455.1336 3578.5029 4.4287 4.3759 4.1731 1.5425 4.1797 3.3354 1.5603 3.0979 3.1937 2.8225 3.3250 2.6158 1.7759 3.8041 1.0713 2.1035 2.5262 1.9453 1.8410 1.4598 3.3409 1.3780 2.8652 3.9397 1.1177 4.4270 4.4296 3.9097 1.7282 1.7916 4.0712 3.8852 4.3472 3.2930 3.1274 3.6944 5.8295 4.9579 6.6318 3.1089 3.6271 4.8047 5.3986 1.1752 4.5550 4.8987 4.3822 4.4271 1.0596 1.0682 1.0877 1.1355 1.2057 5.9607 1.4756 2.6535 1.5811 3.3963 1.9086 1.4222 3.5556 2.0007 4.8214 1.7385 4.1551 3.5259 1.1873 3.1810 1.7595 1.7255 3.0358 2.8868 4.4032 2.3991 2.1122 2.3323 3.5591 1.6022 1.2451 1.2842 2.7831 1.3592 1.4166 1.8847 1.6007 1.2991 1.5590 1.6601 1.5208 1.7719 1.6936 1.3257 1.3829 1.1571 1.0618 1.0596 1.1832 1.2727 1.1053 1.1168 1.3761 1.4175 1.4941 1.7110 1.6155 1.6742 4.8646 1.2171 3.9614 1.3201 2.0357 1.2233 1.5685 1.1070 1.0640 1.0746 1.0741 1.0691 1.0723 1.0914 1.1576 1.0929 1.0427 1.1013 1.2097 1.0641 1.3655 1.2151 1.0555 1.1367 1.2566 1.2208 9.1677 6.7536 1.0717 1.0588 1.0585 1.0588 1.0590 1.0594 1.0594 1.0588 1.0587 1.0364 1.0598 1.0416 1.0327 1.0334 1.0958 1.0964 1.0982 1.1007 1.1027 1.1029 1.1010 1.1014 1.1029 1.0972 1.0958 1.1006 1.0993 1.1002 1.0988 1.0960 1.1045 1.1056 1.0636 1.0651 0.0003 0.0008 0.0019 0.0010 0.0045 0.0071 0.0045 0.0100 0.0127 0.0150 0.0196 0.0167 0.0126 0.0328 0.0109 0.0229 0.0287 0.0236 0.0256 0.0218 0.0560 0.0253 0.0558 0.1100 0.0345 0.1624 0.1868 0.1732 0.0912 0.0991 0.2398 0.2404 0.3095 0.2404 0.2477 0.3468 0.5670 0.5085 0.8039 0.4125 0.5015 0.7082 0.9600 0.2281 0.9785 1.1940 1.1334 1.1975 0.3237 0.3287 0.3398 0.3672 0.4181 2.2077 0.5629 1.0678 0.6893 1.5299 0.8858 0.7043 1.7936 1.0925 2.7032 0.9889 2.4190 2.1208 0.7294 1.9932 1.1159 1.0995 2.0127 1.9390 3.0121 1.6439 1.4528 1.6112 2.4868 1.1692 0.9111 0.9427 2.0653 1.0686 1.1195 1.5502 1.3536 1.1044 1.3310 1.4742 1.3594 1.5943 1.5633 1.2318 1.2984 1.1089 1.0192 1.0286 1.1538 1.2474 1.0873 1.1017 1.3986 1.4833 1.5968 1.8423 1.7471 1.8119 5.2996 1.3817 4.5116 1.5215 2.3744 1.4759 1.9193 1.3799 1.3303 1.3491 1.3487 1.3491 1.3536 1.3845 1.4718 1.3970 1.3389 1.4170 1.5645 1.3781 1.7748 1.5822 1.3765 1.4838 1.6432 1.6381 13.7275 10.5337 5.3735 5.4181 5.4209 5.4249 5.4314 5.4420 5.4595 5.4761 5.4927 5.3896 5.5190 5.4259 5.3925 5.3999 5.7378 5.7517 5.7787 5.8192 5.8718 5.9159 5.9414 5.9730 6.0099 5.9911 6.0114 6.1014 6.1039 6.1673 6.1777 6.2401 6.3517 6.3839 7.4811 8.0362 0.0334 0.0084 0.0173 0.0076 0.0706 0.0082 0.0599 2.9246 5.6970 2.1712 1.5263 0.3944 0.0198 1.6719 0.0957 0.1828 1.7742 0.0265 0.5030 0.5687 0.6160 2.6208 0.6007 1.4575 0.0005 6.5655 3.3105 4.3872 48.5082 61.0763 19.3917 7.0485 7.8854 3.0958 1.8003 1.1075 0.7941 1.7587 1.7776 0.3441 2.3622 2.7900 10.5193 117.5464 13.2883 2.8665 2.7493 5.1828 15.9909 0.3225 6.2170 0.1772 1.4882 2.3851 1.2313 25.4043 22.3806 49.4245 4.4928 5.5263 37.4252 12.6140 1.5962 19.1392 1.9165 0.8235 10.7426 0.3619 80.6070 40.8557 4.0121 2.0478 111.2930 1.2021 1.2868 2.1794 20.9144 25.2216 12.4853 3.5017 17.2623 6.4105 8.1762 0.1916 292.9933 28.5548 11.9040 2.6474 8.6955 8.1735 30.8233 3.8384 1.8069 3.0156 1.4865 0.0900 0.9415 1.0055 0.6054 0.5332 0.3744 0.6683 0.2568 0.0854 0.2438 2.1914 61.7363 11.3723 51.0975 39.4840 80.7801 4.7446 36.8256 11.1477 6.1470 0.0296 0.3399 0.4699 0.4787 8.3172 42.7094 3.7674 12.3993 6.7328 11.7101 18.9070 6.9791 10.0929 19.0956 19.3294 29.2444 22.9269 10.1902 1.4213 37.2620 6.0989 0.9473 1.0991 2.4600 2.7069 0.1686 76.0566 168.3984 39.0610 40.6076 61.0463 106.2675 54.3894 1.0060 2.2632 1.9098 0.8998 0.5795 2.2545 5.5979 2.5836 199.5534 28.3768 89.3712 97.9219 55.3279 31.0185 31.3150 5.0413 19.6720 13.9984 75.8824 26.8063 8 8 8 8 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 1 1 1 1 1 1 1 1 1 -0.09 -0.03 -0.07 -0.08 0.04 -0.03 0.03 0.06 0.06 0.11 0.02 0.09 0.00 -0.11 -0.06 0.00 -0.12 -0.07 0.00 -0.08 -0.05 0.00 -0.12 -0.07 0.00 -0.04 -0.03 0.00 -0.11 -0.06 0.00 0.02 0.00 0.00 -0.07 -0.04 0.01 0.07 0.03 0.00 -0.04 -0.01 0.00 0.15 0.07 0.06 -0.02 0.02 -0.04 -0.02 -0.03 0.06 0.01 0.05 -0.04 0.02 -0.01 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