Gaussian 09 GINC-KIMIK2029 CBGUSER 000288813 EM64L-G09RevD.01 14-Apr-2018 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 330.27359999999976 0 1 AuxInfo=1/0/N:13,24,27,22,23,25,26,21,20,15,16,17,14,18,19,8,5,4,7,11,10,9,12,3,6,2,1/E:(4,5)(6,7)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:54ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s2;s5;s7;s3;s8s9;s6;s6;s9;s11;s10;s10;s12;s12;s14;s15s20;s16;s17;s22s23;s18;s19;s25s26;s3;s4;s4;s5;s5;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22225.inp" -scrdir="/scratch/" chk=000288813.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 000288813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 6 44 3 5 7 4 10 28 6 29 30 8 31 32 12 13 9 33 34 11 35 36 11 14 16 17 15 18 19 37 38 39 20 40 21 41 22 42 23 43 25 45 26 46 21 47 48 24 49 24 50 51 27 52 27 53 54 1.4456 0.9773 1.4988 1.4966 1.4979 1.5488 1.5239 1.1336 1.5449 1.1083 1.1078 1.5361 1.1125 1.1119 1.5242 1.5319 1.5084 1.1141 1.1194 1.5009 1.1135 1.1067 1.4071 1.4035 1.4067 1.4001 1.4026 1.4031 1.4011 1.0943 1.0938 1.0997 1.3964 1.0884 1.3964 1.088 1.3953 1.0914 1.3989 1.0913 1.3972 1.0881 1.3979 1.0941 1.3986 1.0878 1.0879 1.4 1.0889 1.3965 1.0884 1.0877 1.3989 1.0884 1.3979 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 5 2 2 2 4 4 10 3 3 3 6 6 29 2 2 2 8 8 31 1 1 1 4 4 12 2 2 2 9 9 33 5 5 5 11 11 35 7 7 11 3 3 16 8 8 9 6 6 18 6 6 6 37 37 38 9 9 20 11 11 21 10 10 22 10 10 23 12 12 25 12 12 26 14 14 21 15 15 20 16 16 24 17 17 24 22 22 23 18 18 27 19 19 27 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 5 7 7 4 10 28 10 28 28 6 29 30 29 30 30 8 31 32 31 32 32 4 12 13 12 13 13 9 33 34 33 34 34 11 35 36 35 36 36 11 14 14 16 17 17 9 15 15 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 25 45 45 26 46 46 21 47 47 20 48 48 24 49 49 24 50 50 23 51 51 27 52 52 27 53 53 26 54 54 111.1964 111.8586 112.6442 112.3208 114.8319 107.9775 105.4968 114.0934 107.3513 106.4156 112.042 110.9926 110.2862 109.9594 109.0856 104.1745 108.1574 108.5704 113.2301 110.016 110.1287 106.7087 109.634 104.9802 107.401 111.4939 111.553 111.4755 113.8403 112.7212 105.6374 108.6278 109.0379 106.6478 111.3262 109.4622 109.6587 108.5102 111.4901 106.2424 122.1793 118.3198 119.4994 117.7936 123.1682 119.0331 119.8987 120.3116 119.7806 119.9018 120.4795 119.6177 111.899 112.4035 110.0319 108.035 106.7287 107.4834 120.4093 119.9851 119.605 120.3197 119.8981 119.7821 120.416 119.4359 120.14 120.4924 120.0842 119.4214 120.0752 120.3453 119.5787 120.1446 119.4556 120.3985 120.0128 119.9391 120.0481 119.9782 119.9742 120.0475 120.2028 119.8725 119.9247 120.2005 119.7707 120.0286 119.651 120.0939 120.2548 120.1902 119.8615 119.9481 120.1608 119.7796 120.0594 119.8106 120.0647 120.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 2 2 2 10 10 10 28 28 28 2 2 4 4 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 13 13 1 1 1 4 4 4 12 12 12 2 2 33 33 34 34 5 5 35 35 36 36 7 7 14 14 7 7 11 11 3 3 17 17 3 3 16 16 8 8 9 9 6 6 19 19 6 6 18 18 9 9 40 40 11 11 41 41 10 10 42 42 10 10 43 43 12 12 45 45 12 12 46 46 14 14 47 47 16 16 49 49 17 17 50 50 18 18 52 52 19 19 53 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 4 12 13 4 10 28 4 10 28 8 31 32 8 31 32 9 33 34 9 33 34 6 29 30 6 29 30 6 29 30 16 17 16 17 16 17 1 12 13 1 12 13 1 12 13 11 35 36 11 35 36 11 35 36 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 11 14 11 14 11 14 9 15 9 15 9 15 8 15 8 15 20 40 20 40 22 42 22 42 23 43 23 43 21 41 21 41 25 45 25 45 26 46 26 46 21 47 21 47 20 48 20 48 24 49 24 49 24 50 24 50 27 52 27 52 27 53 27 53 15 48 15 48 23 51 23 51 22 51 22 51 26 54 26 54 25 54 25 54 -44.5602 -164.439 76.809 62.3429 -169.1177 -55.6467 -65.3003 63.2392 176.7102 168.1102 48.7573 -69.5538 -64.0737 176.5734 58.2623 166.7012 42.3935 -73.6937 39.3024 -85.0053 158.9075 -132.3418 104.3041 -10.623 102.2448 -21.1093 -136.0364 -15.4041 -138.7582 106.3147 61.9657 -118.8632 -169.0762 10.0949 -50.8913 128.2798 -43.6645 72.1487 -162.5002 80.2694 -163.9174 -38.5663 -166.0691 -50.2558 75.0953 56.1909 -63.7711 -179.9549 174.6269 54.6648 -61.5189 -68.024 172.0139 55.8301 -176.1992 4.1643 65.1677 -114.4688 -60.2264 120.1371 -59.8628 178.3593 58.6114 60.2951 -61.4828 178.7693 -174.3435 63.8786 -55.8694 -7.5461 172.9034 118.9362 -60.6143 -125.2063 55.2431 -26.168 154.9309 94.3559 -84.5452 -148.9768 32.1221 1.5724 -179.5206 -178.8822 0.0248 179.5265 -0.7274 -0.0364 179.7097 178.6505 -2.3827 -0.5559 178.4109 -178.4502 2.0711 0.7112 -178.7676 178.9144 -0.9216 0.012 -179.824 -179.3613 0.9611 0.2784 -179.3992 179.372 -1.0375 -0.2656 179.3249 0.0112 179.9004 -179.7359 0.1533 -0.0374 -179.9521 179.7988 -0.1159 -0.0053 179.9262 -178.9648 0.9667 -0.3063 179.8432 179.176 -0.6746 -0.065 -179.9158 179.6151 -0.2356 0.0392 179.9145 -179.5475 0.3278 0.0258 179.9404 -179.8633 0.0513 0.4173 -179.7572 -179.5142 0.3113 -0.2629 179.9119 179.5873 -0.2379 -0.1624 -179.9693 179.6882 -0.1187 0.1754 179.9822 -179.6995 0.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 324 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= 23436 NPrTT= 118989 LenC2= 20354 LenP2D= 62584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.91D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00242 0.00259 0.00345 0.00447 0.00682 0.00769 0.00909 0.01181 0.01227 0.01309 0.01523 0.01589 0.01635 0.01700 0.01968 0.02051 0.02080 0.02083 0.02088 0.02095 0.02100 0.02108 0.02111 0.02113 0.02116 0.02117 0.02118 0.02118 0.02119 0.02120 0.02125 0.02128 0.02130 0.02156 0.02224 0.02426 0.03249 0.03897 0.04397 0.04539 0.04641 0.04747 0.05350 0.05481 0.05547 0.05728 0.06069 0.06474 0.06516 0.06956 0.07200 0.08150 0.08422 0.08556 0.09011 0.09290 0.10014 0.10215 0.12001 0.12965 0.15345 0.15673 0.15854 0.15971 0.15990 0.15996 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16010 0.16023 0.16061 0.16117 0.16464 0.16830 0.17040 0.17668 0.18124 0.18843 0.19261 0.20853 0.21832 0.21986 0.22001 0.22016 0.22155 0.22185 0.22776 0.23040 0.23567 0.23766 0.24392 0.24527 0.25992 0.27306 0.28271 0.29539 0.29788 0.30018 0.30374 0.30437 0.30859 0.31569 0.31939 0.32096 0.32187 0.32318 0.32380 0.32736 0.32929 0.33106 0.33223 0.33438 0.33574 0.33776 0.34310 0.34436 0.34616 0.34690 0.34851 0.34943 0.34963 0.34994 0.35005 0.35009 0.35035 0.35044 0.35063 0.35080 0.35159 0.35668 0.38147 0.39595 0.40098 0.41528 0.41588 0.41880 0.42161 0.43111 0.44540 0.45159 0.45345 0.45573 0.45717 0.45854 0.45971 0.46095 0.46122 0.46566 0.47275 0.51979 0.70210 RFO step: Lambda=-5.84402040D-08. 1 2 0.00093945 0.00000070 0.00000042 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 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 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 2.79994 1.87776 2.82823 2.79458 2.78998 2.95199 2.90790 2.09436 2.95220 2.08931 2.09124 2.91180 2.08897 2.11810 2.92182 2.91881 2.88324 2.12069 2.08994 2.87793 2.09327 2.09322 2.68390 2.67777 2.68384 2.68208 2.67991 2.68462 2.67644 2.08677 2.08636 2.08463 2.66554 2.07445 2.66580 2.07415 2.66497 2.07183 2.67561 2.06936 2.66868 2.07363 2.67240 2.06798 2.67446 2.07061 2.07078 2.67584 2.07073 2.66797 2.07074 2.07060 2.67342 2.07148 2.67006 2.07151 2.07084 1.90731 2.00873 2.01476 1.96112 1.98582 1.89910 1.82291 2.01883 1.85967 1.86238 2.02308 1.95217 1.87637 1.86992 1.87990 1.85420 1.90281 1.89503 1.96371 1.92268 1.90470 1.87477 1.92470 1.92855 1.81095 1.95735 1.92278 1.91410 1.96319 1.95484 1.89215 1.87982 1.91051 1.86033 1.94642 1.89030 1.92222 1.90878 1.92279 1.87146 2.11929 2.07905 2.08452 2.05874 2.16000 2.06321 2.09798 2.10586 2.07932 2.11027 2.10453 2.06774 1.92039 1.93962 1.91151 1.90581 1.89181 1.89388 2.11352 2.08136 2.08830 2.11555 2.07731 2.09032 2.11518 2.07270 2.09526 2.10874 2.10058 2.07386 2.10984 2.09691 2.07643 2.10753 2.06817 2.10741 2.08692 2.09683 2.09943 2.08653 2.09767 2.09898 2.09516 2.09309 2.09494 2.09909 2.08808 2.09601 2.08495 2.09905 2.09918 2.09760 2.09056 2.09503 2.10084 2.08853 2.09382 2.08276 2.09934 2.10108 0.75034 -1.42355 2.80914 1.22525 -2.77934 -0.79555 -1.10423 1.17438 -3.12502 2.76074 0.66577 -1.40695 -1.16850 3.01971 0.94699 -3.10721 1.05569 -0.99207 0.82490 -1.29539 2.94004 -2.76513 1.36750 -0.66157 1.30038 -0.85018 -2.87925 -0.76604 -2.91659 1.33752 1.32705 -1.76020 -2.69563 0.50031 -0.63071 2.56523 -1.22123 0.93603 3.07328 0.97181 3.12908 -1.01686 2.96030 -1.16562 0.97163 0.89335 -1.20787 3.03377 2.97117 0.86994 -1.17160 -1.25775 2.92421 0.88267 3.04309 -0.13737 0.88798 -2.29248 -1.25419 1.84854 -1.10527 3.06484 0.97255 0.95486 -1.15821 3.03269 3.11739 1.00431 -1.08797 -0.25431 2.91441 1.90820 -1.20626 -2.35892 0.80980 -0.35620 2.79353 1.73414 -1.39932 -2.49629 0.65344 0.03655 -3.11305 -3.13226 0.00133 3.11784 -0.02822 0.00283 3.13995 -3.10066 0.02991 -0.01034 3.12023 3.09257 -0.04922 0.00546 -3.13633 3.12930 -0.01329 -0.00424 3.13635 3.11388 -0.02278 0.01035 -3.12630 -3.11599 0.01270 -0.01233 3.11635 -0.00411 3.13635 -3.14122 -0.00075 0.00298 -3.14110 -3.13760 0.00150 0.00789 -3.13548 -3.12254 0.01728 0.00185 3.13885 -3.13955 -0.00255 -0.00109 -3.13988 3.13561 -0.00317 0.00511 -3.14088 -3.12329 0.01391 0.00120 -3.13790 -3.13926 0.00482 -0.00034 -3.14146 -3.14016 0.00191 -0.00446 3.13666 -3.14144 -0.00032 -0.00634 3.14073 3.13244 -0.00368 0.00436 3.14048 -3.13282 0.00330 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00150 -0.00158 0.00019 0.00017 0.00020 0.00030 0.00027 0.00031 0.00016 0.00014 0.00017 -0.00042 -0.00035 -0.00044 -0.00038 -0.00043 -0.00037 0.00015 0.00022 0.00018 0.00025 0.00018 0.00025 0.00014 0.00007 0.00008 0.00001 -0.00008 -0.00008 -0.00002 -0.00002 0.00010 0.00009 0.00016 0.00015 -0.00006 0.00000 -0.00012 -0.00006 -0.00006 -0.00005 0.00001 0.00002 -0.00016 -0.00014 -0.00008 -0.00006 0.00015 0.00019 0.00008 0.00012 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00010 0.00000 -0.00009 0.00001 0.00002 0.00012 -0.00004 0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00005 -0.00002 -0.00009 -0.00006 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00011 -0.00010 0.00004 0.00003 -0.00005 -0.00006 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00001 2.80010 1.87779 2.82816 2.79448 2.78989 2.95199 2.90790 2.09436 2.95199 2.08932 2.09125 2.91183 2.08897 2.11811 2.92193 2.91885 2.88328 2.12072 2.08992 2.87796 2.09327 2.09322 2.68390 2.67778 2.68385 2.68213 2.67996 2.68458 2.67653 2.08677 2.08640 2.08464 2.66557 2.07446 2.66584 2.07415 2.66497 2.07182 2.67568 2.06935 2.66876 2.07366 2.67239 2.06796 2.67448 2.07062 2.07079 2.67589 2.07073 2.66798 2.07075 2.07061 2.67339 2.07150 2.67013 2.07152 2.07085 1.90732 2.00875 2.01475 1.96100 1.98573 1.89909 1.82298 2.01884 1.85958 1.86251 2.02311 1.95211 1.87619 1.87006 1.87995 1.85422 1.90285 1.89498 1.96371 1.92270 1.90470 1.87477 1.92476 1.92858 1.81104 1.95733 1.92273 1.91398 1.96319 1.95484 1.89213 1.87980 1.91058 1.86031 1.94642 1.89034 1.92219 1.90876 1.92280 1.87147 2.11923 2.07910 2.08453 2.05865 2.16005 2.06326 2.09798 2.10586 2.07932 2.11029 2.10452 2.06773 1.92040 1.93964 1.91148 1.90581 1.89183 1.89386 2.11351 2.08137 2.08830 2.11554 2.07733 2.09031 2.11516 2.07270 2.09528 2.10869 2.10060 2.07389 2.10985 2.09692 2.07640 2.10752 2.06813 2.10746 2.08692 2.09683 2.09944 2.08653 2.09767 2.09898 2.09516 2.09309 2.09493 2.09909 2.08808 2.09601 2.08497 2.09903 2.09919 2.09760 2.09054 2.09504 2.10085 2.08854 2.09379 2.08275 2.09934 2.10109 0.75089 -1.42305 2.80972 1.22522 -2.77942 -0.79547 -1.10407 1.17447 -3.12475 2.76073 0.66575 -1.40694 -1.16864 3.01956 0.94688 -3.10693 1.05600 -0.99172 0.82529 -1.29496 2.94050 -2.76527 1.36719 -0.66177 1.30032 -0.85040 -2.87936 -0.76620 -2.91692 1.33731 1.32678 -1.76053 -2.69601 0.49986 -0.63112 2.56476 -1.22126 0.93609 3.07314 0.97185 3.12919 -1.01694 2.96045 -1.16538 0.97167 0.89324 -1.20798 3.03365 2.97103 0.86981 -1.17175 -1.25788 2.92409 0.88253 3.04153 -0.13901 0.88633 -2.29421 -1.25569 1.84696 -1.10508 3.06501 0.97276 0.95516 -1.15794 3.03299 3.11754 1.00445 -1.08781 -0.25473 2.91405 1.90776 -1.20664 -2.35936 0.80943 -0.35605 2.79375 1.73432 -1.39907 -2.49611 0.65369 0.03669 -3.11298 -3.13218 0.00134 3.11776 -0.02831 0.00281 3.13993 -3.10056 0.03000 -0.01018 3.12038 3.09251 -0.04922 0.00533 -3.13639 3.12925 -0.01334 -0.00423 3.13637 3.11372 -0.02291 0.01027 -3.12636 -3.11583 0.01289 -0.01226 3.11647 -0.00411 3.13635 -3.14121 -0.00075 0.00295 -3.14110 -3.13764 0.00150 0.00779 -3.13548 -3.12262 0.01730 0.00187 3.13897 -3.13959 -0.00250 -0.00104 -3.13989 3.13565 -0.00320 0.00506 -3.14090 -3.12338 0.01385 0.00122 -3.13791 -3.13924 0.00482 -0.00035 -3.14146 -3.14027 0.00181 -0.00441 3.13669 -3.14149 -0.00038 -0.00636 3.14068 3.13248 -0.00366 0.00438 3.14052 -3.13283 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.004970 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.575334e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 6 44 3 5 7 4 10 28 6 29 30 8 31 32 12 13 9 33 34 11 35 36 11 14 16 17 15 18 19 37 38 39 20 40 21 41 22 42 23 43 25 45 26 46 21 47 48 24 49 24 50 51 27 52 27 53 54 1.4817 0.9937 1.4966 1.4788 1.4764 1.5621 1.5388 1.1083 1.5622 1.1056 1.1066 1.5409 1.1054 1.1208 1.5462 1.5446 1.5257 1.1222 1.1059 1.5229 1.1077 1.1077 1.4203 1.417 1.4202 1.4193 1.4181 1.4206 1.4163 1.1043 1.1041 1.1031 1.4105 1.0977 1.4107 1.0976 1.4102 1.0964 1.4159 1.0951 1.4122 1.0973 1.4142 1.0943 1.4153 1.0957 1.0958 1.416 1.0958 1.4118 1.0958 1.0957 1.4147 1.0962 1.4129 1.0962 1.0958 -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 = 0.0001|-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 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 6 3 3 5 2 2 2 4 4 10 3 3 3 6 6 29 2 2 2 8 8 31 1 1 1 4 4 12 2 2 2 9 9 33 5 5 5 11 11 35 7 7 11 3 3 16 8 8 9 6 6 18 6 6 6 37 37 38 9 9 20 11 11 21 10 10 22 10 10 23 12 12 25 12 12 26 14 14 21 15 15 20 16 16 24 17 17 24 22 22 23 18 18 27 19 19 27 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 5 7 7 4 10 28 10 28 28 6 29 30 29 30 30 8 31 32 31 32 32 4 12 13 12 13 13 9 33 34 33 34 34 11 35 36 35 36 36 11 14 14 16 17 17 9 15 15 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 25 45 45 26 46 46 21 47 47 20 48 48 24 49 49 24 50 50 23 51 51 27 52 52 27 53 53 26 54 54 109.2807 115.0915 115.4375 112.364 113.7788 108.8103 104.4452 115.6702 106.5512 106.7068 115.9139 111.8511 107.5083 107.1386 107.7103 106.2376 109.0232 108.577 112.5125 110.1617 109.1311 107.4164 110.2769 110.4977 103.7597 112.1481 110.1671 109.6697 112.4827 112.0042 108.4124 107.706 109.4642 106.5891 111.5215 108.3062 110.135 109.3652 110.1677 107.227 121.4266 119.121 119.4343 117.9574 123.7589 118.2131 120.2052 120.6571 119.1361 120.9097 120.5809 118.473 110.0303 111.1323 109.5212 109.1946 108.393 108.5112 121.0955 119.2532 119.6508 121.2123 119.0212 119.7665 121.1907 118.757 120.0493 120.8218 120.3546 118.8235 120.8846 120.1442 118.9706 120.7525 118.4974 120.746 119.5716 120.1397 120.2886 119.5496 120.1877 120.2626 120.0436 119.925 120.0313 120.2691 119.638 120.0924 119.4591 120.2666 120.2743 120.1836 119.7801 120.0362 120.369 119.6637 119.9668 119.3332 120.2831 120.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 2 2 2 10 10 10 28 28 28 2 2 4 4 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 13 13 1 1 1 4 4 4 12 12 12 2 2 33 33 34 34 5 5 35 35 36 36 7 7 14 14 7 7 11 11 3 3 17 17 3 3 16 16 8 8 9 9 6 6 19 19 6 6 18 18 9 9 40 40 11 11 41 41 10 10 42 42 10 10 43 43 12 12 45 45 12 12 46 46 14 14 47 47 16 16 49 49 17 17 50 50 18 18 52 52 19 19 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 4 12 13 4 10 28 4 10 28 8 31 32 8 31 32 9 33 34 9 33 34 6 29 30 6 29 30 6 29 30 16 17 16 17 16 17 1 12 13 1 12 13 1 12 13 11 35 36 11 35 36 11 35 36 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 11 14 11 14 11 14 9 15 9 15 9 15 8 15 8 15 20 40 20 40 22 42 22 42 23 43 23 43 21 41 21 41 25 45 25 45 26 46 26 46 21 47 21 47 20 48 20 48 24 49 24 49 24 50 24 50 27 52 27 52 27 53 27 53 15 48 15 48 23 51 23 51 22 51 22 51 26 54 26 54 25 54 25 42.9913 -81.5633 160.952 70.2014 -159.2442 -45.5814 -63.2674 67.287 -179.0503 158.1787 38.1457 -80.6125 -66.9501 173.0169 54.2587 -178.03 60.4864 -56.8414 47.2633 -74.2203 168.4519 -158.4301 78.352 -37.9052 74.5063 -48.7116 -164.9688 -43.8906 -167.1085 76.6343 76.0342 -100.8519 -154.4481 28.6659 -36.1373 146.9767 -69.9715 53.6308 176.0862 55.6808 179.283 -58.2616 169.6126 -66.7851 55.6702 51.1854 -69.206 173.8223 170.2353 49.8439 -67.1277 -72.0637 167.545 50.5733 174.3562 -7.8709 50.8777 -131.3495 -71.8595 105.9133 -63.3274 175.6024 55.7233 54.7094 -66.3607 173.7601 178.613 57.5429 -62.3363 -14.5711 166.9833 109.3317 -69.1139 -135.1563 46.3981 -20.4085 160.0574 99.3591 -80.1749 -143.0268 37.4392 2.0941 -178.3648 -179.4651 0.076 178.6391 -1.617 0.1621 179.906 -177.6545 1.7136 -0.5923 178.7758 177.1913 -2.82 0.3127 -179.6986 179.2959 -0.7614 -0.2431 179.6996 178.4119 -1.305 0.5931 -179.1238 -178.5329 0.7275 -0.7066 178.5537 -0.2356 179.6996 -179.9784 -0.0432 0.171 -179.9718 -179.7713 0.0859 0.4519 -179.6497 -178.9081 0.9903 0.1058 179.8427 -179.883 -0.1461 -0.0627 -179.902 179.6575 -0.1818 0.2925 -179.9593 -178.9512 0.7971 0.0686 -179.7885 -179.8665 0.2764 -0.0196 -179.9924 -179.9179 0.1093 -0.2554 179.7174 -179.9911 -0.0184 -0.3631 179.9503 179.4758 -0.2108 0.25 179.9363 -179.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.27359999999976 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0.04296 0.02240 0.02867 -0.01879 -0.01563 0.01361 0.00371 -0.02068 -0.00287 -0.01027 0.02878 -0.00289 -0.01071 0.00745 -0.00796 -0.00213 0.00208 -0.01907 0.02613 0.07131 -0.02477 -0.01883 0.08626 -0.02126 0.01203 0.00651 0.04108 -0.04202 0.02696 -0.02182 -0.01430 0.00122 0.04959 0.00507 -0.07476 0.07538 -0.03757 0.05644 0.01843 0.08068 0.04710 0.04395 0.01364 -0.02742 0.05174 -0.00037 -0.00983 -0.04864 -0.04529 0.02921 0.02039 -0.02655 0.04274 0.05577 0.15446 0.02065 -0.05428 -0.06094 0.00482 -0.06155 -0.01844 0.06643 -0.02557 0.02966 0.01086 -0.08281 -0.11104 0.01403 0.02990 -0.14975 0.07661 0.11870 0.02399 0.12808 -0.28008 0.10448 -0.22938 0.18954 0.53560 0.26427 -0.17485 -0.55621 0.34800 0.17421 -0.03971 -0.43233 -0.25723 0.52455 -0.06439 0.22297 0.14320 0.15887 -0.14537 0.10515 0.38907 -0.33135 -0.03622 0.06629 0.22680 0.00020 0.00335 0.20998 0.40963 0.39041 -0.05185 -0.05788 0.00738 0.01917 -0.00256 -0.00482 0.00917 0.00139 -0.00196 0.00102 0.00001 0.00334 0.00916 -0.00027 -0.00082 -0.00025 -0.00018 0.00114 -0.00105 -0.00098 -0.00086 0.00094 0.00009 -0.00225 0.00805 0.00912 -0.00003 0.00052 0.00212 0.00001 0.00045 0.00108 -0.00017 0.00009 -0.00048 -0.00005 -0.00092 -0.00006 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00214 -0.00079 0.00223 -0.00012 0.00175 0.00001 0.00001 0.00001 -0.00001 -0.00030 -0.00003 -0.00026 0.00029 0.00006 -0.00111 -0.00043 -0.00711 -0.00001 -0.00077 0.00157 -0.00217 0.00058 0.00070 -0.00011 -0.00774 -0.00174 -0.00417 -0.00118 0.00479 -0.00771 0.00286 0.00325 0.00129 0.00048 -0.00550 0.00760 0.00705 0.02546 0.05691 -0.00282 0.01882 0.01770 -0.03283 -0.06111 -0.01499 -0.03284 -0.00693 -0.00106 0.03396 -0.00966 -0.04519 0.04215 0.00812 0.00406 0.02149 0.00575 0.00166 0.06139 -0.04535 0.03617 -0.06655 0.10439 0.00822 0.01396 -0.02645 0.00550 -0.06202 -0.00250 0.03046 0.06931 0.08390 0.00356 -0.00811 0.01142 -0.00207 0.00512 0.00021 0.00211 -0.00054 0.00031 -0.00201 0.00114 0.00327 -0.00166 0.00561 0.00374 0.00989 0.00317 -0.10047 0.00758 0.18621 0.22267 -0.17382 0.16025 -0.25258 -0.05195 0.44825 0.17199 0.19728 -0.31350 -0.14938 0.24206 -0.31747 -0.07377 0.22423 0.08172 -0.25081 -0.22045 -0.05574 -0.11129 -0.00409 0.31223 -0.12389 0.12714 0.03465 -0.03878 -0.22615 0.37954 0.26288 0.12921 0.48736 0.23824 0.10329 -0.03398 -0.04461 0.33837 0.35355 -0.16357 -0.11475 0.03320 -0.27049 0.23684 0.71651 0.16311 0.08186 -0.35584 -0.05323 -0.63958 -0.30211 -0.36360 0.23189 0.24890 0.02203 0.21247 0.16113 -0.02817 0.42513 0.08085 0.09741 -0.12267 -0.24506 0.01493 -0.30361 -0.01421 0.36073 -0.47209 1.16891 0.14157 0.14126 0.66415 -2.10867 0.16532 -0.40225 -0.73178 -0.64888 -0.41829 0.19004 0.43245 0.03472 -0.84058 0.36501 -0.34377 0.10660 0.28861 0.47859 -0.17059 -0.25976 0.42855 0.18540 0.24525 -0.57641 -0.21509 0.04615 -0.09184 -0.14300 0.36110 0.12785 0.10390 -0.20527 0.23887 -0.00764 0.34778 0.10064 0.16840 0.14075 -0.00445 0.50558 -0.38384 -0.65560 1.47451 -0.67180 -0.00418 -0.48475 0.20749 -1.50829 0.52917 -1.78355 1.36573 -0.64912 0.21534 -0.27041 -0.67686 1.43994 -0.66976 0.81624 0.12573 0.78217 0.63482 0.28548 0.18832 -0.16267 0.09724 0.10623 -0.10476 -0.19550 -0.16940 0.13387 0.09514 0.00548 -0.09541 0.07780 -0.79264 -0.17286 0.22486 0.11995 -0.30210 0.25901 -0.08185 -0.16282 0.01031 0.19181 0.05224 0.20151 0.58949 0.38234 -0.36561 0.38298 0.13126 0.05910 0.27707 -0.63447 0.89169 -0.37122 0.56535 -0.67412 -1.14573 -0.71150 0.50325 1.41433 -1.17882 -0.63154 -0.06325 1.35445 1.04961 -2.01580 0.20132 -0.82864 -0.43681 -0.72353 0.51183 -0.72096 -1.46522 1.25356 -0.12720 -0.05214 -0.78648 0.02885 0.05371 -0.71336 -1.05466 -1.26022 0.35804 0.04728 -0.02540 -0.09717 0.01998 0.03526 -0.09212 -0.01762 0.00951 -0.01335 -0.00188 -0.01866 -0.09125 0.00200 0.00167 -0.01156 0.04758 -0.00958 0.02915 0.01080 0.01661 -0.01358 -0.00086 0.04626 -0.02751 -0.01268 0.00385 -0.02485 0.00075 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 1 0.5059 -0.0890 -1.3213 1.4176 -169.2853 -147.0781 -149.3462 1.0692 -2.6446 6.2753 -14.0487 8.1584 5.8903 1.0692 -2.6446 6.2753 63.1632 -59.9886 19.4495 -2.0101 1.1181 14.0485 -21.4404 -19.5268 20.3694 0.3368 -7476.9679 -5000.5856 -1497.1998 255.8882 -512.5893 55.7840 -288.4870 -354.6322 -327.7510 -2230.7757 -1471.3253 -1067.7149 7.9312 -92.6477 27.6127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.27359999999976 AuxInfo=1/0/N:13,24,27,22,23,25,26,21,20,15,16,17,14,18,19,8,5,4,7,11,10,9,12,3,6,2,1/E:(4,5)(6,7)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:54ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s2;s5;s7;s3;s8s9;s6;s6;s9;s11;s10;s10;s12;s12;s14;s15s20;s16;s17;s22s23;s18;s19;s25s26;s3;s4;s4;s5;s5;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620164 0.1229786 0.1004391 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= 309 310 310 310 311 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 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= 23436 NPrTT= 118989 LenC2= 20146 LenP2D= 61701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.21D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 305 305 305 305 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1096.87198061308 -1097.03290527111 -0.160924658031 -1097.30089071542 -0.267985444305 -1097.30785319170 -0.006962476285 -1097.31752951449 -0.009676322788 -1097.31797592923 -0.000446414741 -1097.31801636073 -0.000040431498 -1097.31816661150 -0.000150250772 -1097.31818810145 -0.000021489954 -1097.31818585937 0.000002242086 -1097.31818861272 -0.000002753348 -1097.31818863663 -0.000000023912 -1097.31818863703 -0.000000000402 -1097.31818863719 -0.000000000164 -1097.31818863721 -0.000000000018 -1097.31818864 15 1.092523932453e+03 -7.401173776409e+03 2.786163471376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 1.99025747e-01 -3.49986220e-02 -5.19823250e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014976359 -0.011324046 0.012346144 -0.000535261 0.012755132 -0.005111973 -0.003431656 0.003449616 0.013890677 0.008833088 0.004046555 -0.005744061 -0.000703104 -0.008166576 0.009476207 0.000712227 0.002642221 -0.006433746 -0.007885381 -0.014274971 0.008434017 -0.008889095 0.001648909 0.007556191 -0.003803580 -0.002496503 -0.001468186 -0.004999485 0.009036672 0.001866875 -0.004022418 0.001995968 0.002982761 0.003047414 -0.006058453 -0.006937757 -0.005849338 0.006744355 -0.003514482 0.001139804 -0.002011250 -0.002669201 0.002181535 0.002350531 0.001446588 0.000558413 0.003027775 0.006511261 -0.001613590 0.002099764 -0.006122095 0.001310192 0.001092151 -0.003822658 -0.005410960 -0.010367431 0.004699707 0.008349870 -0.003323362 -0.005942513 0.008249910 0.006748918 0.003954647 0.001781483 -0.003968177 0.009162859 0.000340491 -0.006201851 -0.008897992 0.001059362 -0.010386644 -0.000916150 0.003938336 0.008832319 -0.003378207 -0.004738065 -0.000354892 0.007334490 -0.002225379 0.008382125 0.007115597 0.011287566 -0.000726221 -0.009413745 -0.004146983 0.004470320 0.000704562 -0.001571394 0.000031124 0.001372442 0.003358615 -0.002067998 -0.002955216 0.001391152 0.001963528 -0.002106334 -0.001327582 0.001268606 -0.001935147 -0.000484390 0.006513113 -0.003893739 -0.003225350 0.000712628 -0.002997028 0.001435357 0.000867103 -0.000950679 0.003789653 -0.007160255 -0.003062608 0.004174589 0.005455313 -0.003599360 -0.002639416 0.001149224 0.001894730 -0.000488679 -0.004478922 -0.004212677 -0.001339940 0.004195957 0.004094133 -0.000264105 0.002680633 0.001484644 0.000125359 -0.002857673 -0.002565449 0.004147446 -0.009295850 -0.005245927 0.003418551 0.000962370 -0.004683880 0.001104463 0.000777473 -0.001858311 0.004904631 -0.000934574 -0.002532979 0.004696662 0.002951598 0.001070671 0.000445554 -0.002501042 0.004129398 0.000010155 -0.002842366 -0.004514975 0.000432915 -0.005576553 -0.000257284 0.001924010 0.004708208 -0.001119239 -0.002679232 -0.000535528 0.004111723 -0.000898062 0.004350927 0.003223272 0.014976359 0.005136959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.33305388018 -1097.33307179720 -0.000017917022 -1097.33307176804 0.000000029167 -1097.33307185895 -0.000000090912 -1097.33307187528 -0.000000016333 -1097.33307187681 -0.000000001527 -1097.33307187680 0.000000000012 -1097.33307187683 -0.000000000031 -1097.33307188 8 1.091506393096e+03 -7.326580620079e+03 2.749298520109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.748123 -13.990200 -9.964403 -9.937099 -9.921433 -9.921181 -9.918743 -9.911358 -9.911052 -9.910723 -9.910061 -9.909882 -9.908127 -9.907612 -9.907287 -9.907130 -9.905636 -9.905118 -9.904675 -9.899482 -9.899357 -9.899003 -9.898749 -9.898221 -9.897372 -9.896776 -9.881022 -0.920373 -0.848284 -0.782610 -0.776062 -0.771217 -0.727195 -0.708807 -0.696925 -0.683339 -0.678422 -0.672300 -0.663384 -0.653740 -0.642518 -0.600939 -0.577626 -0.559447 -0.554126 -0.547125 -0.542011 -0.536958 -0.521950 -0.506211 -0.484801 -0.471159 -0.464701 -0.456348 -0.439400 -0.432948 -0.421426 -0.415408 -0.411109 -0.400874 -0.399180 -0.396353 -0.393147 -0.391344 -0.381333 -0.378801 -0.374100 -0.370951 -0.368048 -0.358447 -0.350058 -0.343372 -0.338940 -0.338575 -0.333876 -0.327594 -0.326777 -0.321369 -0.317575 -0.312683 -0.300745 -0.299324 -0.297614 -0.296502 -0.288980 -0.283614 -0.280221 -0.269957 -0.232225 -0.226889 -0.224583 -0.219736 -0.216260 -0.214654 -0.207760 -0.162338 -0.047391 -0.043609 -0.038839 -0.034967 -0.033092 -0.026476 0.054753 0.072997 0.076737 0.085002 0.087370 0.091614 0.094568 0.103079 0.104808 0.107798 0.111165 0.112055 0.118994 0.122533 0.128889 0.130912 0.133186 0.136015 0.137260 0.139178 0.142586 0.149525 0.151079 0.154624 0.158773 0.162754 0.164068 0.170110 0.172973 0.181959 0.183180 0.187802 0.192404 0.197478 0.201851 0.205447 0.209252 0.209478 0.214339 0.219213 0.222812 0.227718 0.235932 0.240567 0.242835 0.248621 0.255419 0.259625 0.263192 0.267994 0.272919 0.276686 0.278515 0.287062 0.289932 0.293467 0.302163 0.306709 0.309031 0.316117 0.318661 0.325732 0.327052 0.340569 0.341670 0.346159 0.348413 0.351211 0.353136 0.356937 0.361649 0.365380 0.367784 0.372572 0.373347 0.376986 0.383708 0.385186 0.387239 0.392712 0.396079 0.401169 0.402621 0.405793 0.408811 0.412440 0.413753 0.420548 0.427719 0.429047 0.433300 0.434136 0.441823 0.442998 0.445935 0.450953 0.461485 0.463697 0.474445 0.481445 0.490988 0.495888 0.499386 0.507520 0.508671 0.512461 0.532026 0.540482 0.547761 0.550491 0.568135 0.574021 0.581611 0.587224 0.594482 0.598514 0.615221 0.619849 0.622476 0.630682 0.636906 0.640434 0.647402 0.659369 0.665995 0.674182 0.690990 0.691703 0.701862 0.727519 0.737270 0.743895 0.761196 0.775467 0.787154 0.790837 0.822250 0.835450 0.854158 0.872998 0.886462 0.892176 0.909435 0.914098 0.918796 0.924233 0.929498 0.934185 0.947288 0.955662 0.964765 0.969308 0.979369 0.984562 0.993631 1.014737 1.025985 1.030565 1.040449 1.057397 1.064245 1.067692 1.087666 1.105844 1.106311 1.120983 1.126649 1.135819 1.140581 1.149280 1.172413 1.182512 1.191824 1.196770 1.203485 1.216335 1.233584 1.241443 1.250638 1.256964 1.277922 1.295378 1.309538 1.310927 1.325800 1.381311 1.410202 1.429560 1.468256 1.478757 1.511206 1.521382 1.546039 1.636706 1.793049 22.316721 22.341611 22.361204 22.532979 22.541460 22.551427 22.555932 22.559819 22.585095 22.587515 22.608721 22.636865 22.650849 22.654330 22.668274 22.681029 22.682674 22.689214 22.710059 22.713572 22.722707 22.728834 22.777120 22.788862 22.799566 31.575282 41.570170 29.117330 22.048289 15.960693 15.957667 15.957910 15.956339 15.954403 15.954314 15.955454 15.955960 15.954236 15.955794 15.954134 15.954439 15.954465 15.955704 15.954462 15.955989 15.956089 15.955514 15.955727 15.955983 15.954573 15.954740 15.954720 15.956037 15.955165 2.466698 1.674672 1.480274 1.505504 1.515846 1.516986 1.520692 1.528573 1.622882 1.603230 1.608410 1.605037 1.589402 1.519157 1.493300 1.486796 1.473028 1.514298 1.466789 1.468328 1.375943 1.484737 1.520559 1.417822 1.078935 1.127074 1.044351 1.230432 1.253291 1.211008 1.240644 1.255365 1.280649 1.295491 1.321798 1.283129 1.269354 1.196689 1.275340 1.216344 1.204567 1.246153 1.234330 1.309124 1.163082 1.188054 1.290475 1.238027 1.186311 1.276379 1.159701 1.176534 1.234849 1.345006 1.186930 1.375908 1.387100 1.397250 1.455977 1.517312 1.941933 1.207296 1.238385 1.186522 1.341895 1.555734 1.685183 1.201643 1.726550 1.434689 1.384499 1.407989 1.410508 1.364206 1.429592 1.444933 1.380736 1.469503 1.258809 1.306649 1.437833 1.530957 1.234789 1.261548 1.370634 1.332917 1.220454 1.484085 1.274970 1.182141 1.158559 1.196386 1.201021 1.247166 1.191694 1.315252 1.242336 1.356596 1.387011 1.262849 1.239788 1.403367 1.363353 1.311900 1.400271 1.324546 1.466037 1.319012 1.302456 1.242527 1.370773 1.293233 1.393542 1.333573 1.217116 1.586728 1.154455 1.406446 1.382064 1.507057 1.366820 1.262795 1.290670 1.469605 1.480643 1.318233 1.421978 1.371383 1.406903 1.387000 1.548183 1.503221 1.439904 1.495903 1.614109 1.555021 1.671725 1.669570 1.743256 1.663643 1.637001 1.667241 2.001648 1.623283 1.697382 1.696657 1.908779 1.755671 1.691944 1.815247 1.520989 1.990509 1.663243 1.770126 1.934680 1.756389 1.844602 1.919734 1.877853 1.964997 1.848778 1.780355 2.020402 1.862998 1.812477 2.150067 1.933922 2.131840 2.042758 2.119794 1.924874 2.090268 1.810132 2.138398 1.965327 1.823214 2.128977 1.928221 1.998087 2.033320 1.879117 1.976164 2.056043 2.011226 2.112744 2.130961 1.986437 2.095707 2.057851 2.143566 1.941804 2.064484 2.954991 3.292367 2.896361 2.326572 2.259731 2.144219 2.046690 2.189063 2.126256 2.305483 2.014271 2.483853 2.600069 2.532808 2.579061 2.373481 2.260254 2.400203 2.367369 2.352435 2.506884 2.606127 2.761762 2.907911 2.817240 2.924512 2.927076 2.827316 2.909717 2.942503 2.838280 2.890311 2.909775 2.892450 2.854709 2.933264 2.799983 2.981386 2.924983 3.009922 2.973339 2.964846 2.986386 2.912266 2.814227 2.809070 2.684961 2.842169 2.688935 2.659510 2.646517 2.800206 2.649462 2.647193 2.670821 2.804663 2.629660 2.723345 2.669644 3.049226 2.797169 2.894451 2.897294 2.710278 2.777514 2.885859 2.766485 2.958926 2.826191 3.003682 2.999631 2.914987 3.027434 3.044936 3.005554 3.193640 3.889568 5.085294 57.408218 57.408116 57.407228 57.412582 57.411441 57.409062 57.407795 57.406584 57.405860 57.404556 57.406613 57.403766 57.392561 57.399774 57.398023 57.398662 57.398625 57.397419 57.396051 57.384010 57.388591 57.395687 57.382456 57.383041 57.384262 80.070393 105.844742 1.091506393096D+03 PT32557.900S 2018-04-14T06:26:49.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 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 1.13227 0.85950 0.93713 0.92311 1.23444 0.97619 1.25755 0.46714 0.20904 0.48515 1.15948 0.83072 0.83219 0.79360 0.89202 0.96955 1.12362 0.06440 0.15470 0.29377 1.17434 0.81385 0.72263 0.65137 0.84118 0.86521 0.89046 0.04797 -0.00670 0.16699 1.17424 0.81404 0.71586 0.69321 0.86631 0.92002 0.89403 0.13525 0.25582 0.13083 1.17432 0.81414 0.72941 0.64933 0.92003 0.79967 0.91184 0.12831 0.06813 0.17859 1.17444 0.81380 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0.72318 0.67318 0.81392 0.87331 0.90643 0.02099 0.02334 0.16085 1.17427 0.81408 0.71671 0.69515 0.85632 0.92008 0.89154 0.11813 0.25622 0.13296 1.17432 0.81418 0.72964 0.64762 0.91990 0.79991 0.91345 0.13741 0.07461 0.18739 1.17451 0.81379 0.73692 0.55626 0.86486 0.72499 0.90210 0.02421 -0.00475 0.03203 1.17426 0.81405 0.72490 0.70622 0.83756 0.94061 0.87867 0.06371 0.20419 0.14352 1.17425 0.81411 0.72239 0.66214 0.86332 0.91635 0.90152 0.09457 0.20373 0.18560 1.17438 0.81383 0.75278 0.42956 0.90354 0.84259 0.84068 -0.09285 0.04322 0.01447 1.17441 0.81384 0.75135 0.44263 0.75960 0.90068 0.91842 0.25376 -0.16682 -0.26936 1.17439 0.81384 0.75256 0.42732 0.91122 0.83807 0.83303 -0.07777 0.03478 0.02986 1.17442 0.81386 0.75309 0.45160 0.85661 0.88818 0.83185 -0.03303 -0.12605 0.01572 1.17425 0.81420 0.72712 0.70108 0.93326 0.91441 0.86350 0.24743 0.19615 0.15260 1.17437 0.81404 0.75030 0.54879 0.91744 0.85364 0.84693 0.01586 0.22983 0.22996 1.17438 0.81403 0.75132 0.54866 0.91587 0.85410 0.84487 0.03116 0.23086 0.22969 1.17440 0.81400 0.75439 0.56034 0.74955 0.93169 0.92678 0.22685 0.10381 0.14940 1.17437 0.81398 0.74902 0.56515 0.75982 0.92044 0.93881 0.26108 0.01367 0.22557 1.17437 0.81402 0.74982 0.54496 0.87199 0.89509 0.85140 0.21030 0.09822 0.18140 1.17439 0.81403 0.75076 0.56265 0.84893 0.92345 0.83962 0.12433 0.24261 0.13117 1.17441 0.81416 0.75384 0.52613 0.92790 0.84136 0.83709 0.09507 0.13454 0.14529 1.17441 0.81416 0.75413 0.52601 0.93255 0.83975 0.83367 0.12855 0.11632 0.12684 1.17441 0.81413 0.75449 0.53413 0.75194 0.91754 0.93556 0.24831 -0.00707 0.11278 1.17441 0.81411 0.75382 0.53484 0.75329 0.92348 0.92822 0.24395 0.07293 0.05081 1.17442 0.81415 0.75537 0.54272 0.75133 0.93899 0.91081 0.24274 0.12971 -0.02143 1.17441 0.81413 0.75412 0.52930 0.85350 0.90941 0.84155 0.07922 0.16986 0.12250 1.17442 0.81413 0.75498 0.52774 0.86677 0.89171 0.84334 0.18915 0.01825 0.14179 1.17442 0.81417 0.75448 0.53974 0.85672 0.89374 0.85299 0.12076 0.05316 0.18709 0.51532 0.24052 0.51424 0.25851 0.51428 0.27432 0.51685 0.25678 0.51205 0.30786 0.51025 0.29286 0.51371 0.22917 0.50990 0.25739 0.51187 0.28142 0.51008 0.26713 0.51127 0.27962 0.50838 0.24780 0.51671 0.25323 0.51669 0.25254 0.51531 0.24173 0.51674 0.22366 0.48128 0.17138 0.51756 0.25625 0.51138 0.21412 0.51646 0.25796 0.51645 0.25819 0.51589 0.25772 0.51587 0.25534 0.51567 0.25428 0.51650 0.25749 0.51616 0.25843 0.51599 0.25646 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451943 -0.105584 -0.183417 -0.575457 -0.398430 0.175092 -0.487695 -0.537975 0.277810 0.421481 0.262703 0.373754 -0.723988 -0.381165 -0.394934 -0.391208 -0.421916 -0.391561 -0.411933 -0.249784 -0.246378 -0.236216 -0.249857 -0.238803 -0.248012 -0.222288 -0.247277 0.244159 0.227254 0.211399 0.226372 0.180090 0.196887 0.257124 0.232712 0.206710 0.222788 0.209117 0.243824 0.230059 0.230767 0.242954 0.259600 0.347339 0.226189 0.274497 0.225583 0.225356 0.226389 0.228793 0.230052 0.226008 0.225405 0.227558 0.00000 3.10154941e-01 2.43348593e-01 3.31656374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7883 0.6185 0.8430 1.3095 -166.6882 -147.2558 -156.2904 -0.7871 -10.0747 3.5604 -9.9434 9.4890 0.4544 -0.7871 -10.0747 3.5604 52.5607 -51.8067 39.5269 -2.2150 6.0519 51.8117 2.8777 -7.3661 30.5945 22.1725 -9347.2209 -3638.0057 -1618.8585 133.4651 -447.5176 79.9934 -78.2994 -252.0314 -136.5386 -2380.5892 -1925.5489 -871.8707 110.2252 -103.7792 -12.1203 0 -1097.3330719 5.259E-9 1.489E-5 -7.3926815,7.054854,0.3378275,-0.5852206,-7.4902985,2.6470895 C01 [X(C25H27N1O1)] 0.3101549 0.2433486 0.3316564 @ -0.000013034 -0.000033117 0.000012435 -0.000014384 -0.000016106 0.000008895 0.000003225 0.000002238 0.000016886 -0.000049827 0.000019380 -0.000022799 0.000014147 -0.000001320 -0.000022176 0.000052722 -0.000021893 -0.000029111 -0.000013496 0.000009166 -0.000000625 -0.000008354 0.000002902 0.000010946 0.000009803 0.000005708 0.000013156 0.000019231 0.000015658 0.000030515 -0.000027667 -0.000014102 -0.000013861 0.000006245 0.000038410 0.000000465 0.000022722 0.000018500 -0.000009336 -0.000011668 -0.000011076 -0.000001988 0.000010976 0.000018581 0.000024794 -0.000002217 0.000022292 0.000008732 -0.000005190 0.000017344 -0.000066100 0.000013288 -0.000038942 -0.000022488 -0.000023428 -0.000027832 0.000005367 0.000012001 -0.000006658 0.000001238 0.000015044 0.000001354 0.000005792 0.000006344 0.000012033 0.000013092 -0.000007780 -0.000038468 0.000006978 -0.000004437 -0.000013972 -0.000010835 -0.000020425 0.000020221 0.000024135 -0.000009559 -0.000025242 -0.000013220 0.000008449 0.000032114 0.000002456 -0.000002815 0.000014496 -0.000003113 0.000008220 -0.000004178 0.000000947 0.000002444 0.000001209 0.000015281 -0.000004926 -0.000006966 0.000000020 0.000000889 -0.000005088 0.000005018 -0.000001138 0.000004730 -0.000001994 -0.000010629 -0.000000251 0.000003431 0.000002126 0.000000721 0.000000955 -0.000005047 -0.000001771 0.000001003 0.000005013 0.000003432 -0.000003666 0.000005765 0.000020716 -0.000013013 -0.000001667 -0.000000148 0.000001493 0.000001635 -0.000006581 0.000001043 0.000002035 0.000000833 0.000006489 -0.000007845 0.000000431 -0.000001246 0.000001136 -0.000001934 0.000004586 0.000004758 -0.000019049 0.000004162 0.000018426 0.000002582 -0.000008365 0.000001502 0.000012769 0.000000293 0.000004308 -0.000005394 0.000003167 0.000005644 -0.000000585 0.000008367 -0.000007857 -0.000002608 0.000003973 0.000003515 -0.000003581 -0.000002667 -0.000000981 -0.000005332 0.000003977 0.000003514 0.000005855 -0.000003167 -0.000006662 0.000003896 -0.000001564 -0.000004092 0.000004625 0.000001249 330.27359999999976 AuxInfo=1/0/N:13,24,27,22,23,25,26,21,20,15,16,17,14,18,19,8,5,4,7,11,10,9,12,3,6,2,1/E:(4,5)(6,7)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:54ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s2;s5;s7;s3;s8s9;s6;s6;s9;s11;s10;s10;s12;s12;s14;s15s20;s16;s17;s22s23;s18;s19;s25s26;s3;s4;s4;s5;s5;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000288813 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C25H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.27359999999976 0 1 AuxInfo=1/0/N:13,24,27,22,23,25,26,21,20,15,16,17,14,18,19,8,5,4,7,11,10,9,12,3,6,2,1/E:(4,5)(6,7)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:54ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s2;s5;s7;s3;s8s9;s6;s6;s9;s11;s10;s10;s12;s12;s14;s15s20;s16;s17;s22s23;s18;s19;s25s26;s3;s4;s4;s5;s5;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000288813-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 000288813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000655 0.000089 0.062466 0.018747 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.369991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2388.4426012387 324 756 324 96 96 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 C25H27NO 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 0 330.27359999999976 AuxInfo=1/0/N:13,24,27,22,23,25,26,21,20,15,16,17,14,18,19,8,5,4,7,11,10,9,12,3,6,2,1/E:(4,5)(6,7)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:54ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s2;s5;s7;s3;s8s9;s6;s6;s9;s11;s10;s10;s12;s12;s14;s15s20;s16;s17;s22s23;s18;s19;s25s26;s3;s4;s4;s5;s5;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620164 0.1229786 0.1004391 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= 23436 NPrTT= 118989 LenC2= 20146 LenP2D= 61701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.21D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 308 308 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1096.91260002623 -1097.05996670874 -0.147366682509 -1097.31192283430 -0.251956125554 -1097.31976378659 -0.007840952292 -1097.33212753925 -0.012363752657 -1097.33282102921 -0.000693489959 -1097.33287132961 -0.000050300407 -1097.33287740666 -0.000006077049 -1097.33306854813 -0.000191141465 -1097.33308286326 -0.000014315130 -1097.33307971436 0.000003148899 -1097.33308347298 -0.000003758621 -1097.33308355705 -0.000000084073 -1097.33308355746 -0.000000000405 -1097.33308355762 -0.000000000166 -1097.33308355763 -0.000000000013 -1097.33308356 16 1.091506328560e+03 -7.326580096300e+03 2.749298082943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 939523228 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= 740000000 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= 2.19D-14 1.00D-09 XBig12= 5.00D+02 8.38D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 9.62D+01 1.83D+00. 162 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 4.02D-01 5.39D-02. 162 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 9.83D-05 5.88D-04. 96 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.22D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.28D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 2.26D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 752 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.976 -6.004 287.016 23.351 23.699 227.575 443.701 -25.612 548.544 59.636 77.670 454.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12333S 2018-04-14T07:18:29.000+02:00 -18.74811 -13.99024 -9.96440 -9.93713 -9.92144 -9.92119 -9.91876 -9.91135 -9.91106 -9.91073 -9.91007 -9.90989 -9.90813 -9.90761 -9.90730 -9.90712 -9.90562 -9.90511 -9.90466 -9.89950 -9.89936 -9.89900 -9.89874 -9.89822 -9.89737 -9.89678 -9.88102 -0.92037 -0.84830 -0.78262 -0.77604 -0.77122 -0.72720 -0.70881 -0.69693 -0.68334 -0.67842 -0.67230 -0.66339 -0.65374 -0.64252 -0.60095 -0.57763 -0.55944 -0.55413 -0.54713 -0.54201 -0.53696 -0.52195 -0.50621 -0.48481 -0.47115 -0.46471 -0.45635 -0.43940 -0.43296 -0.42143 -0.41542 -0.41111 -0.40088 -0.39918 -0.39635 -0.39315 -0.39134 -0.38134 -0.37880 -0.37410 -0.37095 -0.36805 -0.35845 -0.35006 -0.34337 -0.33894 -0.33858 -0.33388 -0.32759 -0.32678 -0.32137 -0.31758 -0.31268 -0.30075 -0.29933 -0.29762 -0.29651 -0.28898 -0.28362 -0.28022 -0.26995 -0.23222 -0.22689 -0.22458 -0.21974 -0.21626 -0.21465 -0.20776 -0.16236 -0.04740 -0.04361 -0.03884 -0.03497 -0.03310 -0.02648 0.05475 0.07298 0.07673 0.08499 0.08737 0.09161 0.09456 0.10307 0.10481 0.10779 0.11119 0.11205 0.11899 0.12253 0.12889 0.13091 0.13318 0.13601 0.13725 0.13917 0.14258 0.14952 0.15108 0.15462 0.15876 0.16274 0.16407 0.17011 0.17297 0.18195 0.18319 0.18780 0.19240 0.19747 0.20185 0.20544 0.20924 0.20947 0.21434 0.21920 0.22280 0.22770 0.23593 0.24055 0.24282 0.24862 0.25542 0.25962 0.26319 0.26799 0.27292 0.27668 0.27852 0.28706 0.28993 0.29346 0.30216 0.30671 0.30906 0.31609 0.31865 0.32572 0.32704 0.34057 0.34167 0.34613 0.34840 0.35121 0.35314 0.35692 0.36164 0.36539 0.36778 0.37257 0.37333 0.37698 0.38369 0.38520 0.38722 0.39271 0.39605 0.40117 0.40269 0.40577 0.40880 0.41243 0.41378 0.42056 0.42773 0.42903 0.43330 0.43414 0.44181 0.44299 0.44594 0.45094 0.46147 0.46371 0.47444 0.48144 0.49098 0.49590 0.49941 0.50752 0.50865 0.51245 0.53203 0.54048 0.54776 0.55049 0.56812 0.57402 0.58162 0.58723 0.59447 0.59848 0.61524 0.61985 0.62247 0.63069 0.63691 0.64044 0.64740 0.65936 0.66601 0.67421 0.69099 0.69169 0.70187 0.72751 0.73727 0.74390 0.76118 0.77545 0.78717 0.79083 0.82225 0.83543 0.85414 0.87299 0.88647 0.89216 0.90944 0.91410 0.91880 0.92422 0.92950 0.93419 0.94728 0.95566 0.96476 0.96930 0.97937 0.98456 0.99365 1.01472 1.02596 1.03056 1.04043 1.05737 1.06423 1.06769 1.08764 1.10583 1.10629 1.12099 1.12664 1.13582 1.14058 1.14927 1.17240 1.18251 1.19181 1.19676 1.20348 1.21633 1.23366 1.24143 1.25061 1.25697 1.27791 1.29537 1.30953 1.31090 1.32579 1.38130 1.41018 1.42956 1.46825 1.47874 1.51119 1.52137 1.54602 1.63669 1.79304 22.31672 22.34162 22.36120 22.53298 22.54146 22.55142 22.55593 22.55983 22.58510 22.58752 22.60872 22.63686 22.65085 22.65432 22.66828 22.68102 22.68268 22.68923 22.71006 22.71356 22.72270 22.72883 22.77711 22.78887 22.79957 31.57525 41.57019 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451963 -0.105535 -0.184119 -0.575225 -0.398683 0.174815 -0.487516 -0.537952 0.277792 0.421313 0.262896 0.373959 -0.723892 -0.381213 -0.395061 -0.391044 -0.421721 -0.391518 -0.411974 -0.249866 -0.246299 -0.236215 -0.249887 -0.238735 -0.247991 -0.222272 -0.247316 0.244329 0.227260 0.211425 0.226434 0.180121 0.196850 0.257088 0.232698 0.206714 0.222776 0.209112 0.243827 0.230080 0.230822 0.242894 0.259584 0.347370 0.226155 0.274550 0.225626 0.225338 0.226408 0.228806 0.230032 0.225978 0.225382 0.227565 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.104592 -0.105535 0.060210 -0.136541 0.007872 0.174815 -0.033578 -0.098540 0.277792 0.421313 0.262896 0.373959 -0.048177 -0.151133 -0.164240 -0.148150 -0.162137 -0.165364 -0.137424 -0.024239 -0.020961 -0.009806 -0.021082 -0.008703 -0.022013 0.003110 -0.019750 0.00000 3.24142573e-01 -2.82735324e-01 -2.83529796e-01 2.88975694e+02 -6.00388471e+00 2.87016469e+02 2.33511604e+01 2.36985708e+01 2.27574824e+02 -6.8437 0.0005 0.0006 0.0008 3.6484 9.1578 16.3448 28.6515 31.8368 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 15.6878 28.5240 31.8120 40.3322 47.4653 53.9962 69.2059 101.1475 107.3119 143.7307 163.8364 174.3375 206.8523 213.1818 218.0274 247.0128 251.0240 254.8138 279.7299 310.7113 342.4407 349.4915 379.3542 384.9293 397.4011 405.3449 416.2860 425.7525 436.3712 462.1672 481.1002 491.8794 504.0290 528.2306 566.8597 574.2673 588.8378 608.4711 616.1301 618.3274 661.9227 706.5358 709.7614 711.2789 716.5173 731.2302 745.2496 754.9717 772.0750 773.2722 808.3035 849.2151 858.2902 861.0152 862.1605 867.4211 924.1361 929.3150 931.3683 932.2759 940.5378 959.2360 982.5528 983.8790 984.1063 986.5378 989.2405 992.0235 995.5187 999.8476 1002.2327 1006.5807 1024.7408 1031.1013 1036.7612 1052.8862 1055.5347 1067.2708 1080.0084 1087.5413 1097.8575 1126.3788 1134.5380 1146.7638 1170.2134 1172.9079 1173.5655 1179.6033 1187.6837 1190.9105 1194.9874 1199.4380 1200.7742 1219.8366 1232.5245 1251.8147 1267.4012 1275.9357 1290.9318 1311.7914 1312.6174 1325.1126 1338.3642 1342.7635 1349.6640 1364.9644 1376.6238 1377.8493 1384.9425 1386.8656 1390.5571 1431.4524 1437.7800 1441.8823 1445.2991 1452.6324 1463.9374 1466.5031 1471.0563 1479.0427 1479.6102 1485.0787 1491.7486 1588.4182 1589.5703 1594.9982 1609.4466 1610.5410 1616.5175 2818.9470 2844.7657 2976.6914 2987.0793 2989.9944 3001.0795 3014.9817 3029.9899 3035.4018 3052.5425 3092.1325 3100.2011 3108.9647 3113.2818 3113.7815 3123.2559 3125.1287 3128.9267 3135.2843 3137.5185 3141.2853 3150.5029 3154.4592 3158.0308 3165.2346 3166.3918 3500.3073 5.1721 4.5307 4.4393 4.3523 3.8614 3.9835 4.7450 3.6417 4.1171 2.9063 4.1547 4.5814 4.4899 3.1224 1.1062 3.2589 3.0878 3.0130 2.9723 3.7064 2.8865 3.4464 1.5610 2.7241 3.3064 2.8578 1.9753 2.8572 3.5270 3.5553 3.5818 2.6924 3.6863 3.8828 3.8971 3.4194 4.3163 4.1480 6.4011 5.9164 3.6014 1.9379 3.1934 1.9075 3.5269 3.7801 1.5880 1.6576 2.2023 2.2679 2.5769 3.4557 1.4719 1.5002 1.8417 1.3281 1.9912 1.4277 2.2107 1.4478 1.3972 1.9135 1.6624 1.3949 1.3354 2.3475 5.4077 3.5330 2.0392 1.3270 1.3627 2.4816 2.4629 2.2187 2.3029 2.5298 2.3356 1.6695 1.6005 2.4829 1.9245 1.7174 1.8077 3.1068 1.0890 1.0631 1.0721 1.5980 1.1239 1.2264 1.1543 2.3922 2.1008 1.6472 1.6469 1.9748 1.5094 1.3608 1.4307 1.4460 1.3882 1.4145 1.5541 1.4551 1.3828 1.6200 1.8650 6.4923 1.2231 3.8587 3.2067 2.2132 2.0991 2.2574 1.1482 1.0823 1.1000 1.1251 1.1811 1.2063 1.5861 2.0776 2.3293 6.1340 5.8235 6.7615 6.0789 6.0102 6.4713 1.0708 1.0704 1.0599 1.0814 1.0359 1.0604 1.0849 1.0960 1.0934 1.0991 1.1004 1.1000 1.0866 1.0892 1.0856 1.0849 1.0870 1.0874 1.0925 1.0932 1.0920 1.0957 1.0959 1.1004 1.1014 1.0983 1.0659 0.0007 0.0022 0.0026 0.0042 0.0051 0.0068 0.0134 0.0220 0.0279 0.0354 0.0657 0.0820 0.1132 0.0836 0.0310 0.1172 0.1146 0.1153 0.1370 0.2108 0.1994 0.2480 0.1324 0.2378 0.3077 0.2767 0.2017 0.3051 0.3957 0.4474 0.4885 0.3838 0.5518 0.6383 0.7378 0.6644 0.8818 0.9048 1.4317 1.3327 0.9297 0.5700 0.9478 0.5686 1.0668 1.1909 0.5196 0.5567 0.7735 0.7990 0.9920 1.4683 0.6388 0.6553 0.8066 0.5888 1.0019 0.7265 1.1299 0.7414 0.7282 1.0374 0.9456 0.7956 0.7620 1.3461 3.1179 2.0485 1.1907 0.7816 0.8065 1.4815 1.5238 1.3898 1.4584 1.6524 1.5332 1.1204 1.0999 1.7302 1.3667 1.2838 1.3709 2.4072 0.8787 0.8617 0.8699 1.3101 0.9340 1.0248 0.9712 2.0277 1.7846 1.4441 1.4740 1.8233 1.4285 1.3053 1.4048 1.4661 1.4092 1.4634 1.6401 1.5457 1.4841 1.7783 2.0823 7.2619 1.3822 4.3729 3.6533 2.6720 2.5567 2.7651 1.4131 1.3456 1.3890 1.4256 1.5058 1.5548 2.0458 2.6997 3.0539 9.1185 8.6695 10.1348 9.2775 9.1851 9.9633 5.0135 5.1038 5.5331 5.6850 5.4564 5.6272 5.8105 5.9282 5.9355 6.0339 6.1987 6.2290 6.1881 6.2199 6.2013 6.2353 6.2546 6.2722 6.3277 6.3403 6.3488 6.4077 6.4251 6.4660 6.5015 6.4877 7.6947 0.1599 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40.0959 27.8995 39.0861 19.3069 14.9431 2.1088 10.7516 2.9308 1.9318 0.3047 28.2109 34.8434 19.7425 31.2749 22.4246 39.4290 20.5721 16.9901 99.7268 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.01 0.09 0.04 -0.05 0.01 0.02 -0.08 -0.01 0.02 -0.07 -0.01 0.08 -0.04 0.02 0.03 -0.03 0.02 0.02 -0.01 0.01 0.09 -0.02 0.03 0.03 0.02 0.03 -0.01 -0.08 -0.03 0.07 0.02 0.04 -0.03 0.04 -0.01 0.04 -0.08 0.00 0.01 0.06 0.03 0.08 0.05 0.05 -0.08 -0.10 -0.04 0.03 -0.07 -0.05 -0.04 0.05 -0.11 -0.07 0.09 0.09 0.03 0.09 0.04 0.06 0.09 0.05 -0.11 -0.10 -0.05 0.01 -0.08 -0.06 -0.07 -0.09 -0.07 -0.10 0.12 -0.13 -0.13 0.16 0.07 -0.15 0.17 -0.03 0.04 -0.10 -0.01 0.05 -0.09 -0.01 0.00 -0.08 -0.03 0.09 -0.07 0.01 0.08 -0.04 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.09 -0.03 0.03 0.12 -0.01 0.04 0.08 -0.13 0.02 0.01 -0.09 -0.05 0.05 -0.05 0.03 -0.01 0.06 0.02 0.11 0.05 0.06 -0.12 -0.10 -0.03 0.09 -0.06 -0.04 0.04 -0.01 0.07 -0.01 0.01 -0.19 -0.05 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