Gaussian 09 GINC-KIMIK2110 CBGUSER 000146126 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.2569999999997 0 1 AuxInfo=1/0/N:18,28,24,25,27,21,22,23,26,10,11,8,9,15,12,16,19,13,20,14,17,7,6,4,3,5,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3,21.3,22.2,27.1,28.1/rA:53O1O1NNNNN2CCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s5;s1s5s12;s13;s13;s5s7;s4;s6s17;s2s6s15;s16;s16;s19;s21;s22;s7;s23s26;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;s6;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14494.inp" -scrdir="/scratch/" chk=000146126.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146126 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 20 8 9 12 10 11 18 13 14 17 19 20 45 17 26 10 29 30 11 31 32 33 34 35 36 14 37 38 15 16 39 20 40 41 21 22 19 42 43 44 23 24 46 25 47 27 48 28 49 28 50 27 51 52 53 1.2354 1.2362 1.4679 1.4681 1.4615 1.468 1.4681 1.4616 1.4809 1.4169 1.4512 1.4111 1.3635 1.0181 1.368 1.3482 1.5326 1.0937 1.0995 1.5325 1.0986 1.0968 1.0986 1.0969 1.0968 1.0985 1.5113 1.0941 1.0956 1.5254 1.5305 1.0969 1.4969 1.0972 1.0982 1.3923 1.3923 1.4005 1.0957 1.096 1.0956 1.4131 1.3949 1.0852 1.3949 1.0853 1.3846 1.0897 1.3947 1.0861 1.395 1.0861 1.369 1.0843 1.0829 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 13 13 14 19 19 20 17 3 3 3 10 10 29 3 3 3 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 3 3 3 14 14 37 5 5 5 15 15 16 1 1 5 13 13 13 20 20 40 13 13 21 5 5 7 4 4 4 42 42 43 6 6 17 2 2 6 16 16 24 16 16 25 19 19 27 21 21 28 22 22 28 7 7 27 23 23 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 12 12 11 18 18 14 17 17 20 45 45 26 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 16 39 16 39 39 5 12 12 20 40 41 40 41 41 21 22 22 7 19 19 42 43 44 43 44 44 17 23 23 6 15 15 24 46 46 25 47 47 27 48 48 28 49 49 28 50 50 27 51 51 26 52 52 25 53 53 110.4132 110.8103 110.8054 110.4449 110.8039 110.8041 122.3561 119.0363 118.5857 132.8233 114.3142 112.7661 120.5687 110.8409 113.9202 110.352 106.0156 109.1207 106.3521 110.8607 110.9064 109.7124 109.6339 108.3353 107.2904 110.8496 110.9765 109.5823 109.6595 108.3346 107.3363 110.8799 109.7501 110.879 108.3133 109.6124 107.3044 106.1391 110.9089 110.8632 111.5398 107.8746 109.4438 108.8456 115.0089 106.2206 118.5672 103.3134 103.2794 125.2412 117.5166 117.2374 114.3327 111.447 109.1317 108.2115 107.0067 106.3201 119.8071 119.8186 120.3742 114.9558 125.1537 119.7719 110.5259 112.2502 110.5282 108.3333 106.6583 108.3482 129.5434 112.8712 117.5249 120.7003 119.354 119.9175 119.8138 122.4637 117.7094 119.808 121.8638 118.3162 122.0306 120.3566 117.6 120.0015 120.0187 119.979 120.0 120.0198 119.9795 123.3005 115.3531 121.3449 116.7328 121.4942 121.766 120.0024 120.0079 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 14 14 14 17 17 17 13 13 17 17 13 13 14 14 20 20 45 45 19 19 45 45 26 26 17 17 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 5 5 5 16 16 16 39 39 39 5 5 15 15 39 39 13 13 40 40 41 41 13 13 22 22 13 13 21 21 5 5 7 7 6 6 17 17 16 16 46 46 16 16 47 47 19 19 48 48 21 21 49 49 22 22 50 50 7 7 51 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 17 17 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 27 27 27 27 10 29 30 10 29 30 11 31 32 11 31 32 14 37 38 14 37 38 8 33 34 8 33 34 9 35 36 9 35 36 42 43 44 42 43 44 15 16 39 15 16 39 1 12 1 12 7 19 7 19 17 23 17 23 2 15 2 15 5 19 27 51 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 1 5 1 5 1 5 20 40 41 20 40 41 20 40 41 21 22 21 22 21 22 2 6 2 6 2 6 24 46 24 46 25 47 25 47 6 23 6 23 27 48 27 48 28 49 28 49 28 50 28 50 26 52 26 52 25 53 25 53 24 53 24 53 23 52 23 52 -56.8122 -176.2717 64.1879 -179.9663 60.5742 -58.9662 56.7635 -65.275 176.3765 179.9204 57.8819 -60.4666 -60.0001 61.3125 -176.8873 177.0726 -61.6148 60.1853 -56.7036 65.4082 -176.2255 -179.8737 -57.7619 60.6044 56.661 176.283 -65.3444 179.831 -60.547 57.8255 -177.4537 61.4779 -59.6111 59.5839 -61.4845 177.4265 111.9972 -112.214 1.3444 -69.732 66.0568 179.6153 -149.9965 29.1794 31.7253 -149.0989 -158.0375 17.9752 20.2991 -163.6883 5.0997 -171.9593 -178.8044 4.1366 174.8731 -3.1832 -1.2686 -179.325 174.0029 -2.2416 -0.0608 -179.6166 57.0331 -65.8443 177.3006 -178.8667 58.2558 -58.5993 -64.6918 172.4308 55.5756 -56.9318 -177.4105 65.8105 65.8471 -54.6317 -171.4106 -177.3664 62.1549 -54.6241 -30.0042 150.7548 -150.9108 29.8482 88.8692 -90.3718 86.274 -36.8298 -153.9485 -47.7107 -170.8145 72.0668 -161.1394 75.7568 -41.3619 18.7287 -161.2952 150.0166 -30.0073 -96.5361 83.44 138.6246 -43.2928 -96.5396 81.543 17.6638 -164.2536 179.9883 1.3314 0.0124 -178.6446 -179.9788 -1.2612 -0.0028 178.7148 10.331 -172.7248 -173.8341 3.1102 175.5825 -3.0798 -1.8604 179.4773 -0.0172 -179.6918 178.7028 -0.9718 -0.0018 179.7024 -178.7647 0.9396 -0.3058 -179.3562 178.3917 -0.6587 0.0126 -179.8554 179.6873 -0.1807 -0.0031 179.865 -179.7074 0.1606 1.3237 -179.6287 -179.1462 -0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20191 LenP2D= 62005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.55D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00348 0.00569 0.00666 0.00747 0.00877 0.00937 0.00972 0.01093 0.01156 0.01336 0.01530 0.01588 0.01731 0.01842 0.01914 0.01937 0.02092 0.02112 0.02155 0.02157 0.02158 0.02161 0.02165 0.02171 0.02185 0.02205 0.02259 0.02383 0.02387 0.02463 0.02564 0.02847 0.02905 0.03503 0.03854 0.04380 0.04624 0.04883 0.04952 0.05157 0.05362 0.05460 0.05730 0.06127 0.06183 0.06337 0.06688 0.06774 0.07092 0.07534 0.07723 0.08875 0.08931 0.09034 0.09048 0.09071 0.09631 0.10188 0.10280 0.10688 0.12658 0.13579 0.14387 0.14544 0.15670 0.15875 0.15957 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16017 0.16048 0.16072 0.16453 0.17097 0.18978 0.20188 0.20515 0.21998 0.22009 0.22122 0.22912 0.23255 0.23481 0.23646 0.24735 0.24812 0.24921 0.25339 0.27065 0.27899 0.28374 0.28971 0.29217 0.29365 0.31139 0.32262 0.32433 0.32952 0.33241 0.33636 0.33735 0.33839 0.33847 0.33872 0.33953 0.34032 0.34038 0.34047 0.34065 0.34112 0.34164 0.34170 0.34191 0.34404 0.34647 0.34798 0.34890 0.35175 0.35266 0.35278 0.35326 0.35426 0.35496 0.35539 0.35672 0.36254 0.36776 0.37382 0.39285 0.40989 0.42309 0.42382 0.42632 0.43310 0.44022 0.44665 0.46332 0.46503 0.46689 0.47018 0.47777 0.49214 0.50659 0.51759 0.54224 0.87765 0.88834 RFO step: Lambda=-9.85667569D-07. 1 2 3 0.00191971 0.00000254 0.00000000 0.00000161 0.00000092 0.00000092 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 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 2.37366 2.39788 2.80866 2.80395 2.76665 2.80427 2.79957 2.78757 2.81779 2.68634 2.71050 2.67964 2.64924 1.94241 2.56915 2.56083 2.90114 2.08165 2.11628 2.90454 2.11672 2.09219 2.11487 2.09027 2.09095 2.11711 2.92573 2.12729 2.09515 2.92204 2.90440 2.08698 2.87692 2.09313 2.08567 2.68225 2.67643 2.69843 2.08844 2.11676 2.08793 2.69124 2.66482 2.07115 2.67201 2.06944 2.65388 2.07339 2.67359 2.07034 2.66846 2.07032 2.67263 2.06920 2.06705 2.07035 1.93563 1.98500 1.95595 1.92402 1.96133 1.95948 2.14730 2.06169 2.06644 2.37746 1.98940 1.91261 2.08925 1.92402 1.89259 1.93369 1.90856 1.90046 1.90430 1.92285 1.95090 1.90030 1.89431 1.90624 1.88854 1.93202 1.94650 1.89618 1.89595 1.90598 1.88632 1.92600 1.89811 1.94747 1.90900 1.89583 1.88678 1.97427 1.96747 1.87604 1.88099 1.90242 1.85846 1.91800 1.95621 1.85834 2.01909 1.84985 1.85081 2.12026 2.14356 2.01930 2.06130 1.88276 1.94081 1.86736 1.84860 1.85134 2.07878 2.12771 2.07444 2.01723 2.13036 2.13533 1.91514 1.97814 1.91352 1.88495 1.88555 1.88407 2.21425 2.02839 2.04043 2.05676 2.10368 2.12228 2.10516 2.08407 2.09373 2.10349 2.10753 2.07217 2.10345 2.08231 2.09741 2.09873 2.08840 2.09604 2.09969 2.08698 2.09651 2.13407 2.02887 2.12019 2.06278 2.11200 2.10833 2.08484 2.09935 2.09899 -0.99279 -3.08166 1.11209 3.06702 0.97815 -1.11128 1.00109 -1.10661 3.09117 -3.04293 1.13255 -0.95285 -1.18665 0.95298 2.99557 2.88374 -1.25981 0.78278 -1.01089 1.10223 -3.10365 3.07220 -1.09787 0.97945 1.01642 3.11044 -1.09306 -3.06563 -0.97162 1.10807 -3.08294 1.09161 -1.01474 1.01949 -1.08915 3.08769 1.52687 -2.48551 -0.46911 -1.47893 0.79189 2.80828 -2.82262 0.33082 0.18282 -2.94692 -2.29323 0.82411 0.97775 -2.18809 -0.22359 2.93453 3.02322 -0.10184 -3.05348 0.12042 -0.01391 -3.12320 -3.11449 0.05143 -0.02962 3.12284 0.99521 -1.14757 3.08208 3.07438 0.93160 -1.12194 -1.12950 3.01091 0.95738 -1.01121 -3.09864 1.12883 1.13010 -0.95733 -3.01305 -3.09769 1.09806 -0.95765 -0.04421 3.08537 -2.23125 0.89832 2.04166 -1.11195 1.19883 -0.91920 -2.94240 -1.03775 3.12741 1.10421 -3.08297 1.08219 -0.94101 0.72143 -2.49311 2.93897 -0.27557 -1.29953 1.76911 2.68237 -0.49238 -1.47492 1.63351 0.49456 -2.68019 3.06977 -0.09480 -0.00112 3.11750 -3.06878 0.07567 0.00004 -3.13870 0.00736 3.13233 3.12307 -0.03516 3.12422 -0.01104 -0.00254 -3.13780 -0.00073 3.13711 -3.11922 0.01862 0.00291 -3.13929 -3.14149 -0.00050 0.02254 -3.13208 -3.12544 0.00313 0.00365 -3.14135 -3.13417 0.00401 -0.00473 3.14027 3.13747 -0.00072 -0.00706 -3.13566 3.12311 -0.00549 0.00003 0.00017 -0.00011 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00013 0.00019 0.00012 0.00006 0.00004 0.00016 0.00007 0.00006 0.00006 0.00003 0.00004 0.00000 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00008 0.00010 0.00002 0.00010 0.00010 0.00013 -0.00005 0.00002 0.00013 0.00002 -0.00004 0.00004 0.00002 0.00004 0.00002 0.00006 0.00000 0.00010 0.00003 0.00009 -0.00001 0.00009 0.00002 0.00002 0.00003 0.00006 0.00005 0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00005 0.00002 -0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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-0.00020 0.00031 -0.00012 -0.00026 0.00026 0.00001 -0.00007 0.00012 -0.00005 0.00005 -0.00014 0.00008 -0.00037 0.00008 0.00027 -0.00010 -0.00012 0.00027 0.00011 -0.00003 -0.00007 0.00005 0.00010 -0.00015 -0.00021 0.00009 0.00012 -0.00006 0.00011 -0.00005 0.00004 0.00008 -0.00012 0.00016 -0.00010 -0.00006 0.00006 0.00000 -0.00006 -0.00001 0.00007 -0.00006 -0.00027 0.00000 0.00003 -0.00007 0.00019 0.00023 0.00024 0.00032 0.00021 -0.00010 -0.00002 -0.00013 0.00200 0.00293 0.00333 0.00223 0.00316 0.00356 0.00002 -0.00013 -0.00012 -0.00010 -0.00025 -0.00024 -0.00004 0.00001 0.00002 0.00007 0.00012 0.00013 0.00002 -0.00007 -0.00022 0.00000 -0.00010 -0.00024 -0.00072 -0.00031 -0.00094 0.00058 0.00099 0.00036 0.00077 -0.00036 -0.00053 -0.00165 -0.00291 -0.00220 -0.00161 -0.00090 -0.00135 0.00004 -0.00264 -0.00125 0.00018 -0.00199 0.00146 -0.00071 -0.00085 -0.00157 -0.00053 0.00002 0.00017 0.00015 0.00028 -0.00012 -0.00014 -0.00002 -0.00006 -0.00008 0.00005 -0.00008 -0.00014 -0.00003 -0.00011 -0.00018 -0.00007 -0.00002 -0.00009 0.00002 -0.00245 -0.00131 -0.00279 -0.00165 -0.00333 -0.00219 -0.00149 -0.00148 -0.00156 -0.00197 -0.00195 -0.00204 -0.00186 -0.00185 -0.00193 -0.00133 -0.00161 -0.00055 -0.00083 -0.00041 -0.00070 0.00074 0.00297 0.00102 0.00325 0.00079 0.00301 0.00017 0.00035 0.00042 0.00061 -0.00020 -0.00073 -0.00049 -0.00102 0.00315 0.00176 0.00391 0.00251 -0.00269 -0.00216 -0.00144 -0.00091 -0.00001 0.00003 -0.00020 -0.00016 0.00014 0.00028 0.00066 0.00080 -0.00046 0.00000 -0.00100 -0.00054 -0.00034 -0.00017 -0.00038 -0.00020 0.00028 0.00010 0.00014 -0.00004 0.00152 0.00107 0.00095 0.00049 2.37366 2.39801 2.80861 2.80414 2.76684 2.80439 2.79960 2.78758 2.81792 2.68686 2.71088 2.67984 2.64928 1.94247 2.56944 2.56094 2.90126 2.08179 2.11628 2.90459 2.11665 2.09228 2.11491 2.09033 2.09103 2.11712 2.92563 2.12701 2.09540 2.92206 2.90458 2.08726 2.87719 2.09301 2.08575 2.68248 2.67645 2.69841 2.08852 2.11678 2.08800 2.69119 2.66494 2.07114 2.67217 2.06951 2.65405 2.07337 2.67372 2.07038 2.66850 2.07038 2.67268 2.06932 2.06713 2.07042 1.93560 1.98476 1.95597 1.92393 1.96141 1.95958 2.14672 2.06193 2.06663 2.37769 1.98961 1.91226 2.08904 1.92388 1.89246 1.93382 1.90848 1.90070 1.90428 1.92273 1.95095 1.90029 1.89429 1.90628 1.88860 1.93207 1.94660 1.89621 1.89576 1.90606 1.88627 1.92607 1.89813 1.94753 1.90900 1.89571 1.88674 1.97394 1.96736 1.87598 1.88195 1.90155 1.85887 1.91859 1.95621 1.85766 2.01903 1.85009 1.85062 2.12022 2.14387 2.01904 2.06140 1.88308 1.94078 1.86710 1.84852 1.85127 2.07857 2.12802 2.07432 2.01697 2.13063 2.13534 1.91507 1.97826 1.91346 1.88500 1.88541 1.88415 2.21388 2.02847 2.04070 2.05667 2.10357 2.12256 2.10527 2.08404 2.09366 2.10354 2.10763 2.07201 2.10324 2.08240 2.09753 2.09867 2.08851 2.09600 2.09973 2.08706 2.09639 2.13423 2.02876 2.12013 2.06284 2.11201 2.10827 2.08483 2.09942 2.09892 -0.99306 -3.08166 1.11212 3.06695 0.97835 -1.11105 1.00132 -1.10629 3.09138 -3.04303 1.13254 -0.95297 -1.18466 0.95591 2.99890 2.88597 -1.25665 0.78634 -1.01087 1.10209 -3.10376 3.07210 -1.09812 0.97921 1.01638 3.11044 -1.09304 -3.06557 -0.97150 1.10820 -3.08292 1.09154 -1.01496 1.01949 -1.08924 3.08745 1.52615 -2.48582 -0.47005 -1.47835 0.79287 2.80864 -2.82185 0.33046 0.18230 -2.94857 -2.29614 0.82191 0.97614 -2.18900 -0.22494 2.93457 3.02058 -0.10309 -3.05329 0.11843 -0.01245 -3.12391 -3.11534 0.04986 -0.03014 3.12286 0.99538 -1.14742 3.08236 3.07425 0.93146 -1.12195 -1.12956 3.01083 0.95742 -1.01128 -3.09879 1.12880 1.12999 -0.95751 -3.01312 -3.09771 1.09797 -0.95763 -0.04665 3.08406 -2.23404 0.89667 2.03833 -1.11415 1.19733 -0.92068 -2.94396 -1.03972 3.12546 1.10217 -3.08483 1.08035 -0.94294 0.72010 -2.49473 2.93843 -0.27640 -1.29995 1.76841 2.68311 -0.48941 -1.47390 1.63676 0.49534 -2.67718 3.06993 -0.09444 -0.00070 3.11811 -3.06898 0.07495 -0.00045 -3.13971 0.01052 3.13408 3.12697 -0.03264 3.12153 -0.01320 -0.00398 -3.13871 -0.00074 3.13714 -3.11942 0.01846 0.00305 -3.13900 -3.14083 0.00030 0.02208 -3.13208 -3.12644 0.00259 0.00331 -3.14152 -3.13455 0.00381 -0.00445 3.14037 3.13760 -0.00076 -0.00554 -3.13459 3.12406 -0.00500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000038 0.008831 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907640e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 20 8 9 12 10 11 18 13 14 17 19 20 45 17 26 10 29 30 11 31 32 33 34 35 36 14 37 38 15 16 39 20 40 41 21 22 19 42 43 44 23 24 46 25 47 27 48 28 49 28 50 27 51 52 53 1.2561 1.2689 1.4863 1.4838 1.464 1.484 1.4815 1.4751 1.4911 1.4215 1.4343 1.418 1.4019 1.0279 1.3595 1.3551 1.5352 1.1016 1.1199 1.537 1.1201 1.1071 1.1191 1.1061 1.1065 1.1203 1.5482 1.1257 1.1087 1.5463 1.5369 1.1044 1.5224 1.1076 1.1037 1.4194 1.4163 1.4279 1.1052 1.1201 1.1049 1.4241 1.4102 1.096 1.414 1.0951 1.4044 1.0972 1.4148 1.0956 1.4121 1.0956 1.4143 1.095 1.0938 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 9 10 10 11 13 13 14 19 19 20 17 3 3 3 10 10 29 3 3 3 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 3 3 3 14 14 37 5 5 5 15 15 16 1 1 5 13 13 13 20 20 40 13 13 21 5 5 7 4 4 4 42 42 43 6 6 17 2 2 6 16 16 24 16 16 25 19 19 27 21 21 28 22 22 28 7 7 27 23 23 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 12 12 11 18 18 14 17 17 20 45 45 26 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 16 39 16 39 39 5 12 12 20 40 41 40 41 41 21 22 22 7 19 19 42 43 44 43 44 44 17 23 23 6 15 15 24 46 46 25 47 47 27 48 48 28 49 49 28 50 50 27 51 51 26 52 52 25 53 53 110.9037 113.732 112.0676 110.2382 112.3759 112.27 123.0314 118.1261 118.3982 136.2185 113.984 109.5848 119.7054 110.238 108.4374 110.7923 109.3526 108.8883 109.1086 110.1713 111.7784 108.8791 108.5362 109.2194 108.2052 110.6969 111.5264 108.6434 108.6302 109.2049 108.0782 110.3516 108.7537 111.5816 109.3778 108.623 108.1042 113.1174 112.7277 107.4893 107.7729 109.0006 106.4816 109.8932 112.0825 106.4748 115.6853 105.9888 106.0437 121.4819 122.8171 115.6974 118.1038 107.8742 111.2002 106.9919 105.9171 106.074 119.105 121.9091 118.8567 115.5787 122.0607 122.3454 109.7293 113.3391 109.6364 107.9998 108.0338 107.9493 126.8672 116.2184 116.9081 117.8438 120.5322 121.5979 120.6169 119.4082 119.9619 120.521 120.7524 118.7264 120.5189 119.3074 120.1727 120.2486 119.6565 120.0945 120.3036 119.5751 120.1213 122.2733 116.2456 121.478 118.1885 121.0088 120.7984 119.4527 120.2839 120.2631 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 14 14 14 17 17 17 13 13 17 17 13 13 14 14 20 20 45 45 19 19 45 45 26 26 17 17 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 5 5 5 16 16 16 39 39 39 5 5 15 15 39 39 13 13 40 40 41 41 13 13 22 22 13 13 21 21 5 5 7 7 6 6 17 17 16 16 46 46 16 16 47 47 19 19 48 48 21 21 49 49 22 22 50 50 7 7 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 17 17 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 27 27 27 10 29 30 10 29 30 11 31 32 11 31 32 14 37 38 14 37 38 8 33 34 8 33 34 9 35 36 9 35 36 42 43 44 42 43 44 15 16 39 15 16 39 1 12 1 12 7 19 7 19 17 23 17 23 2 15 2 15 5 19 27 51 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 1 5 1 5 1 5 20 40 41 20 40 41 20 40 41 21 22 21 22 21 22 2 6 2 6 2 6 24 46 24 46 25 47 25 47 6 23 6 23 27 48 27 48 28 49 28 49 28 50 28 50 26 52 26 52 25 53 25 53 24 53 24 53 23 52 23 -56.8828 -176.5661 63.718 175.7274 56.0441 -63.6718 57.3582 -63.4043 177.1111 -174.347 64.8905 -54.5941 -67.9903 54.6017 171.6336 165.226 -72.182 44.8499 -57.9199 63.1529 -177.8259 176.0241 -62.9031 56.1181 58.2366 178.2148 -62.6277 -175.6478 -55.6695 63.4879 -176.6397 62.5445 -58.1403 58.4123 -62.4035 176.9117 87.483 -142.409 -26.878 -84.7362 45.3718 160.9027 -161.7241 18.9546 10.4751 -168.8462 -131.3926 47.218 56.0209 -125.3685 -12.8107 168.1365 173.2177 -5.8352 -174.9514 6.8993 -0.7968 -178.9461 -178.4472 2.9465 -1.6969 178.9255 57.0213 -65.751 176.5903 176.1488 53.3765 -64.2822 -64.7153 172.5124 54.8537 -57.9378 -177.5392 64.6772 64.7502 -54.8512 -172.6348 -177.4843 62.9143 -54.8693 -2.5328 176.7785 -127.8411 51.4701 116.9784 -63.7103 68.6878 -52.6662 -168.587 -59.4586 179.1874 63.2667 -176.6409 62.0051 -53.9157 41.335 -142.8449 168.3908 -15.7892 -74.4577 101.3624 153.6885 -28.2114 -84.5068 93.5933 28.3361 -153.5639 175.8848 -5.4315 -0.0641 178.6196 -175.8281 4.3359 0.002 -179.834 0.4219 179.4691 178.9385 -2.0143 179.0049 -0.6326 -0.1454 -179.7829 -0.0419 179.7431 -178.7183 1.0667 0.1666 -179.8678 -179.9941 -0.0285 1.2912 -179.4549 -179.0745 0.1794 0.2091 -179.9863 -179.5749 0.2297 -0.2711 179.9243 179.7635 -0.0411 -0.4046 -179.6602 178.9409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 354.2569999999997 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 -1.0997 -1.2888 -2.6822 3.1725 -168.2355 -158.3204 -160.1525 -9.6499 11.4161 -11.8287 -5.9994 3.9157 2.0836 -9.6499 11.4161 -11.8287 60.2593 18.8593 -11.3916 -77.3287 37.0636 -70.1883 -9.2260 -3.7588 -38.4592 -21.0196 -10331.7830 -3243.1239 -1751.2087 -153.1434 426.0003 38.1601 -64.9162 62.0252 36.6278 -2113.6538 -2190.4095 -749.6506 -82.1295 87.8470 -7.8024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:18,28,24,25,27,21,22,23,26,10,11,8,9,15,12,16,19,13,20,14,17,7,6,4,3,5,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3,21.3,22.2,27.1,28.1/rA:53O1O1NNNNN2CCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s5;s1s5s12;s13;s13;s5s7;s4;s6s17;s2s6s15;s16;s16;s19;s21;s22;s7;s23s26;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;s6;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862920 0.0943841 0.0906248 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= 316 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19679 LenP2D= 60074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.28D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1237.23595616797 -1236.93650847105 0.299447696918 -1237.57475405449 -0.638245583446 -1237.66417247487 -0.089418420380 -1237.75474839761 -0.090575922736 -1237.76387507603 -0.009126678421 -1237.76517608141 -0.001301005381 -1237.76534466515 -0.000168583742 -1237.76537179077 -0.000027125614 -1237.76538855255 -0.000016761780 -1237.76538683751 0.000001715036 -1237.76538955373 -0.000002716223 -1237.76538974537 -0.000000191637 -1237.76538988510 -0.000000139734 -1237.76538989957 -0.000000014466 -1237.76538990015 -0.000000000583 -1237.76538990022 -0.000000000064 -1237.76538990019 0.000000000031 -1237.76538990 18 1.233353724027e+03 -8.243422788248e+03 3.092325085586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908576. IVT= 349976 IEndB= 349976 NGot= 2818572288 MDV= 1326795893 LenX= 1326795893 LenY= 1326686552 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32674879e-01 -5.07054871e-01 -1.05525520e+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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.005711031 0.030332153 0.005678786 -0.046974549 -0.012180968 0.013653675 0.003511593 -0.001675754 0.006481788 0.002468178 -0.005721417 -0.005893469 -0.012411978 0.016431357 -0.020062092 0.006334207 0.005210893 -0.010553076 0.001565236 -0.012037912 -0.000814844 0.013102236 0.008897371 -0.008516408 0.007764001 0.005016529 0.004598865 -0.008349595 -0.007696139 -0.002978300 -0.007247510 -0.007927119 -0.002109684 0.004985137 0.003884635 0.000542053 0.024284832 -0.001615412 0.004753908 -0.007174455 -0.008238569 0.010732095 -0.002799687 -0.006902784 -0.000780223 -0.002484212 0.025709939 0.016331740 0.029291236 -0.004734711 0.005111116 0.001725475 -0.007367006 -0.007840905 -0.025216229 0.004054600 0.000913726 0.021441017 -0.002750521 0.007743272 0.010085698 0.001282369 -0.010343088 -0.008353719 -0.008944618 0.005442192 -0.010194505 0.001593449 -0.002526740 0.004470661 -0.000719608 -0.008232362 -0.006509140 -0.007915698 0.001035203 0.036994897 -0.001167309 0.006317241 -0.023910422 0.007143893 -0.008211031 -0.004064091 -0.007740332 -0.010924899 -0.005723765 0.003259517 0.007316359 -0.001609774 -0.011043647 -0.010185755 -0.000858324 -0.011122156 -0.009088898 -0.001684288 -0.000729748 0.006981136 0.000909477 0.010213181 0.008606030 0.001408363 0.000609049 -0.006461680 0.004669789 -0.004927536 -0.001290302 0.002080578 0.009188935 0.010306869 -0.007484434 -0.013282499 -0.007186382 0.003561738 -0.005965122 0.007051668 0.009257887 0.000165125 0.004145617 0.007098171 0.002501804 0.001411221 -0.004714293 -0.000825501 0.001787007 0.003468998 -0.005292445 0.001991470 0.006531497 0.011109450 0.008044225 -0.001072736 0.003000409 -0.005705992 -0.006582667 0.000574799 -0.001233421 0.002972728 0.007271905 0.003237465 -0.003317361 0.002140041 0.006166712 -0.005946262 -0.002703535 0.002251089 0.003247985 0.000750549 -0.005448427 -0.004780949 -0.004141164 0.000894870 0.006137693 0.004481273 -0.003049075 -0.002258196 0.004353942 -0.004841126 -0.001935138 -0.003807937 -0.005249220 0.046974549 0.009704543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.79787620969 -1237.79807474783 -0.000198538139 -1237.79807343255 0.000001315279 -1237.79829843471 -0.000225002158 -1237.79829670857 0.000001726141 -1237.79829938462 -0.000002676051 -1237.79829939317 -0.000000008553 -1237.79829958783 -0.000000194651 -1237.79829958935 -0.000000001524 -1237.79829958981 -0.000000000455 -1237.79829958997 -0.000000000166 -1237.79829958990 0.000000000070 -1237.79829959 12 1.231774480256e+03 -8.117666811418e+03 3.030429138218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908576. IVT= 349976 IEndB= 349976 NGot= 2818572288 MDV= 1326795893 LenX= 1326795893 LenY= 1326686552 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-13.981385 -10.024354 -10.006967 -9.989047 -9.982162 -9.973485 -9.943155 -9.940903 -9.938238 -9.930554 -9.929838 -9.928467 -9.917646 -9.915821 -9.915370 -9.914832 -9.914269 -9.912245 -9.911707 -9.907028 -9.904793 -9.904247 -0.969378 -0.958692 -0.903968 -0.869709 -0.856709 -0.855241 -0.818636 -0.787683 -0.743757 -0.740796 -0.706107 -0.687470 -0.683702 -0.681998 -0.677084 -0.636613 -0.626795 -0.599743 -0.598163 -0.573197 -0.561688 -0.556047 -0.545015 -0.541721 -0.524770 -0.500412 -0.484652 -0.483439 -0.467315 -0.454867 -0.449433 -0.444220 -0.435093 -0.429681 -0.423292 -0.420819 -0.415296 -0.405953 -0.403082 -0.399492 -0.392422 -0.386710 -0.382793 -0.379007 -0.377084 -0.371403 -0.368553 -0.363393 -0.362098 -0.352083 -0.346372 -0.342881 -0.342125 -0.331875 -0.325770 -0.319876 -0.313694 -0.310079 -0.307658 -0.299244 -0.293671 -0.288505 -0.285078 -0.271059 -0.236435 -0.235374 -0.230382 -0.223600 -0.219258 -0.204253 -0.200711 -0.164881 -0.156407 -0.074848 -0.073871 -0.051372 -0.047202 -0.028667 -0.022481 0.046124 0.054453 0.066845 0.069757 0.077820 0.082703 0.087625 0.090066 0.097848 0.103035 0.111160 0.116205 0.117817 0.119625 0.122170 0.123586 0.128245 0.129615 0.134282 0.136697 0.140270 0.144176 0.146302 0.149568 0.157003 0.158266 0.161443 0.167986 0.172069 0.176996 0.182422 0.184756 0.187442 0.190605 0.191021 0.195320 0.200868 0.203372 0.210600 0.215269 0.220314 0.223604 0.230246 0.232618 0.233503 0.236185 0.242602 0.245031 0.248620 0.253258 0.260071 0.264399 0.273071 0.276964 0.281739 0.287376 0.292222 0.299270 0.305185 0.306828 0.307750 0.319699 0.322160 0.326386 0.332187 0.338511 0.342340 0.347590 0.350332 0.350747 0.352767 0.355546 0.357819 0.361852 0.365249 0.369184 0.375636 0.376508 0.384182 0.386165 0.392077 0.396649 0.398853 0.401679 0.406349 0.411259 0.414118 0.416509 0.422389 0.431386 0.436849 0.445619 0.456415 0.461219 0.468434 0.474131 0.478368 0.479408 0.486837 0.500294 0.508740 0.511810 0.520665 0.524713 0.541837 0.543349 0.545568 0.561502 0.573833 0.578619 0.591140 0.596471 0.598860 0.607272 0.617107 0.620623 0.628650 0.648135 0.650535 0.657807 0.667289 0.682705 0.693583 0.700983 0.711142 0.725369 0.737623 0.753985 0.761426 0.769083 0.799854 0.801669 0.816014 0.828722 0.839785 0.856971 0.861215 0.870330 0.880753 0.886937 0.893600 0.899051 0.910488 0.918225 0.924546 0.934754 0.939921 0.949786 0.958717 0.960591 0.974849 0.983543 0.988557 0.994192 1.001016 1.020412 1.034025 1.039585 1.041620 1.047740 1.066291 1.073000 1.089096 1.090103 1.099395 1.109441 1.125792 1.134553 1.142385 1.154532 1.156581 1.161099 1.173225 1.185998 1.199937 1.207482 1.221483 1.231663 1.250123 1.264931 1.280386 1.304505 1.350195 1.383471 1.418055 1.444525 1.471013 1.513278 1.516170 1.525663 1.539201 1.611706 1.631217 1.709973 1.724275 22.303364 22.359534 22.434154 22.455811 22.492624 22.522956 22.534805 22.551015 22.572428 22.581901 22.587084 22.611941 22.612451 22.631591 22.648379 22.650032 22.680287 22.684809 22.687432 22.720544 22.774424 31.495400 31.532796 31.536590 31.565364 31.590633 41.552985 41.569003 29.117296 29.116677 22.044026 22.044488 22.044773 22.048625 22.049666 15.957764 15.957177 15.955456 15.955345 15.957783 15.955341 15.956182 15.954504 15.954565 15.954573 15.954855 15.957630 15.954308 15.955291 15.955993 15.955701 15.957659 15.954049 15.957722 15.957092 15.957655 2.398129 2.398276 2.021637 2.148514 1.878888 1.706631 1.824965 1.526418 1.809499 1.567767 1.698184 1.580916 1.487538 1.597350 1.572503 1.630082 1.668747 1.542699 1.655336 1.436963 1.543352 1.461366 1.612669 1.539076 1.510273 1.507104 1.159162 1.299531 1.372445 1.450272 1.323410 1.248250 1.233850 1.250664 1.440229 1.295935 1.241852 1.159140 1.154191 1.358320 1.327626 1.384601 1.421241 1.287314 1.340806 1.731037 1.331660 1.483810 1.269427 1.864812 1.373734 1.461058 1.564811 1.207530 1.212758 1.265716 1.435656 1.401238 1.405232 1.143300 1.650552 1.526787 1.475535 1.378961 1.315440 1.305858 1.852828 2.133362 1.932716 1.972254 2.248368 1.684036 1.642855 1.646738 1.836068 1.441962 1.431855 2.092172 1.923215 1.263799 1.221685 1.543994 1.834209 1.390908 1.361095 1.558127 1.524358 1.457198 1.472265 1.416696 1.394216 1.329016 1.347944 1.276577 1.234727 1.461920 1.432107 1.379245 1.506331 1.283236 1.276818 1.786606 1.459239 1.979826 1.524904 1.425792 1.485782 1.436302 1.418657 1.379221 1.536111 1.341401 1.542845 1.251275 1.270774 1.287929 1.393361 1.449372 1.527040 1.333502 1.561809 1.590258 1.409515 1.378710 1.422533 1.290488 1.515297 1.581645 1.283960 1.551561 1.537589 1.579914 1.507021 1.964015 1.580639 1.590813 1.388448 1.518928 1.609841 1.607206 1.774244 1.764932 1.906509 1.661832 1.809618 1.795622 1.944273 1.758595 1.817825 1.971627 2.085347 1.942625 1.812714 1.860796 1.980529 1.895145 2.100827 2.103990 1.748677 2.133460 1.790442 1.785647 1.853892 1.631591 1.959219 2.219345 1.950671 2.116092 1.957324 2.074400 2.206216 2.588025 1.933419 2.882928 2.515764 2.050509 2.291497 2.384075 2.409004 2.170525 2.236396 2.036540 1.964397 2.589216 1.888280 2.647082 2.264533 2.357122 2.553689 2.215208 2.211702 2.138143 2.161506 2.383446 2.989469 2.146122 2.022571 2.283210 2.370302 2.177613 2.317218 2.128772 2.373221 2.313376 2.678743 2.341396 2.312789 2.369254 2.456562 2.501901 2.391005 2.561912 2.820576 2.732469 2.747935 2.588468 2.724662 2.742153 2.708833 2.697658 2.798150 2.679824 2.793600 2.781048 2.884318 2.812263 2.851810 2.828559 2.889834 2.946168 2.902207 2.799139 2.926955 2.812161 2.855516 2.951757 2.778934 2.573714 2.891923 2.834068 2.734217 2.639562 2.876697 2.860206 2.822928 2.836004 2.676138 2.656571 2.803320 2.736546 2.692281 2.700478 2.754129 2.679504 2.718173 2.764447 2.635876 2.824007 2.856759 2.803241 2.824749 2.820516 2.844727 3.021367 3.594431 3.653487 3.213860 3.218564 3.772836 3.694635 4.036142 4.087726 5.132437 5.182086 57.408807 57.406528 57.402889 57.405785 57.408878 57.398214 57.410824 57.406321 57.400904 57.395680 57.407984 57.401257 57.396112 57.388156 57.394947 57.389789 57.392207 57.391013 57.392448 57.387550 57.381843 80.072521 80.070001 80.072990 80.071399 80.070986 105.843092 105.843794 1.231774480256D+03 PT11400.500S 2017-07-21T06:10:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13251 0.85912 0.97755 0.85675 1.25533 1.13800 0.99098 0.35480 0.24376 0.33741 1.13246 0.85923 0.97044 0.84443 1.12850 1.12095 1.15244 0.26090 0.37943 0.38008 1.15939 0.83080 0.83556 0.75099 0.91006 1.07680 1.03614 0.07250 0.20903 0.14627 1.15939 0.83089 0.83571 0.72462 0.92610 1.07248 1.02424 0.07039 0.23488 0.17146 1.15919 0.83095 0.81226 0.75627 0.97925 0.97887 1.12421 0.10961 0.13705 0.33512 1.15911 0.83105 0.82669 0.73143 0.98525 1.09508 1.06578 0.15243 0.31125 0.23044 1.15969 0.83031 0.88306 0.75215 1.16572 0.90084 0.87732 0.28799 0.04564 0.12084 1.17424 0.81412 0.72901 0.63865 0.91515 0.94849 0.80566 0.11564 0.16971 0.06720 1.17428 0.81414 0.73261 0.61639 0.85694 0.85237 0.94745 0.05123 0.13735 0.19684 1.17429 0.81413 0.73270 0.62423 0.85196 0.85263 0.94782 0.05995 0.13994 0.22205 1.17429 0.81414 0.73269 0.62062 0.90155 0.93095 0.82032 0.12329 0.18336 0.09444 1.17422 0.81404 0.73285 0.64774 0.82821 0.91017 0.95070 0.07625 0.14978 0.22403 1.17427 0.81395 0.72594 0.63104 0.89792 0.81976 0.90737 0.09673 0.08987 0.09991 1.17448 0.81391 0.78903 0.27555 0.84274 0.91060 0.74536 0.09535 0.05106 0.15102 1.17418 0.81407 0.72651 0.64866 0.88128 0.93938 0.90161 0.04856 0.23794 0.15651 1.17434 0.81384 0.75335 0.38926 0.86709 0.85387 0.89276 -0.07124 0.02207 -0.15049 1.17429 0.81403 0.76415 0.23979 0.89869 0.84006 0.84004 0.10358 0.06241 0.08647 1.17425 0.81428 0.73710 0.66986 0.82170 0.93698 0.94213 0.10664 0.21323 0.21528 1.17426 0.81397 0.76104 0.26275 0.88570 0.86668 0.86674 -0.08200 0.04141 0.05998 1.17445 0.81403 0.79189 0.23836 0.91838 0.79097 0.81372 0.10563 0.15539 0.14186 1.17432 0.81395 0.75155 0.54002 0.87095 0.86659 0.90844 0.24459 0.18291 0.04219 1.17431 0.81399 0.74932 0.55293 0.85793 0.85711 0.93518 0.17051 0.11932 0.18114 1.17432 0.81405 0.75210 0.55151 0.94445 0.85055 0.84438 0.14475 0.12782 0.14599 1.17437 0.81407 0.75507 0.52228 0.85448 0.84275 0.92918 0.11650 0.08943 0.16073 1.17437 0.81408 0.75541 0.52201 0.86180 0.85536 0.90916 0.19502 0.18183 -0.01913 1.17434 0.81414 0.76694 0.48818 0.95560 0.84465 0.82251 0.15570 0.18871 0.18656 1.17431 0.81407 0.75553 0.50107 0.93241 0.86894 0.85611 -0.06136 0.15298 0.17526 1.17438 0.81412 0.75587 0.52240 0.85054 0.85314 0.92215 0.09507 0.15859 0.09918 0.51591 0.21596 0.51880 0.30395 0.51896 0.29289 0.51961 0.27212 0.51715 0.27709 0.51970 0.27260 0.51966 0.27115 0.51788 0.28551 0.52052 0.25275 0.51561 0.23848 0.51979 0.20951 0.50820 0.21634 0.51083 0.23852 0.51724 0.25868 0.51795 0.28963 0.51713 0.25713 0.49384 0.17990 0.51903 0.20785 0.52087 0.21702 0.51804 0.25001 0.52034 0.24186 0.52016 0.24186 0.52116 0.22439 0.51726 0.24020 0.52014 0.24276 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 O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.146200 -0.228863 -0.027540 -0.050155 -0.222788 -0.388510 -0.023552 -0.377882 -0.379586 -0.419703 -0.395648 -0.507991 -0.256768 0.150906 -0.528690 0.455161 0.176489 -0.631442 0.349453 0.055330 -0.395508 -0.411757 -0.349929 -0.258870 -0.249922 -0.397344 -0.169328 -0.245436 0.268136 0.177246 0.188152 0.208272 0.205761 0.207692 0.209186 0.196611 0.226731 0.245912 0.270705 0.275455 0.250643 0.224088 0.192421 0.225739 0.326261 0.273122 0.262117 0.231949 0.237801 0.237979 0.254447 0.242546 0.237103 0.00000 -13.99043 -13.98139 -10.02435 -10.00697 -9.98905 -9.98216 -9.97349 -9.94315 -9.94090 -9.93824 -9.93055 -9.92984 -9.92847 -9.91765 -9.91582 -9.91537 -9.91483 -9.91427 -9.91225 -9.91171 -9.90703 -9.90479 -9.90425 -0.96938 -0.95869 -0.90397 -0.86971 -0.85671 -0.85524 -0.81864 -0.78768 -0.74376 -0.74080 -0.70611 -0.68747 -0.68370 -0.68200 -0.67708 -0.63661 -0.62680 -0.59974 -0.59816 -0.57320 -0.56169 -0.55605 -0.54502 -0.54172 -0.52477 -0.50041 -0.48465 -0.48344 -0.46732 -0.45487 -0.44943 -0.44422 -0.43509 -0.42968 -0.42329 -0.42082 -0.41530 -0.40595 -0.40308 -0.39949 -0.39242 -0.38671 -0.38279 -0.37901 -0.37708 -0.37140 -0.36855 -0.36339 -0.36210 -0.35208 -0.34637 -0.34288 -0.34213 -0.33188 -0.32577 -0.31988 -0.31369 -0.31008 -0.30766 -0.29924 -0.29367 -0.28851 -0.28508 -0.27106 -0.23644 -0.23537 -0.23038 -0.22360 -0.21926 -0.20425 -0.20071 -0.16488 -0.15641 -0.07485 -0.07387 -0.05137 -0.04720 -0.02867 -0.02248 0.04612 0.05445 0.06684 0.06976 0.07782 0.08270 0.08762 0.09007 0.09785 0.10304 0.11116 0.11620 0.11782 0.11962 0.12217 0.12359 0.12824 0.12961 0.13428 0.13670 0.14027 0.14418 0.14630 0.14957 0.15700 0.15827 0.16144 0.16799 0.17207 0.17700 0.18242 0.18476 0.18744 0.19060 0.19102 0.19532 0.20087 0.20337 0.21060 0.21527 0.22031 0.22360 0.23025 0.23262 0.23350 0.23618 0.24260 0.24503 0.24862 0.25326 0.26007 0.26440 0.27307 0.27696 0.28174 0.28738 0.29222 0.29927 0.30519 0.30683 0.30775 0.31970 0.32216 0.32639 0.33219 0.33851 0.34234 0.34759 0.35033 0.35075 0.35277 0.35555 0.35782 0.36185 0.36525 0.36918 0.37564 0.37651 0.38418 0.38617 0.39208 0.39665 0.39885 0.40168 0.40635 0.41126 0.41412 0.41651 0.42239 0.43139 0.43685 0.44562 0.45641 0.46122 0.46843 0.47413 0.47837 0.47941 0.48684 0.50029 0.50874 0.51181 0.52067 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13253 0.85914 0.97582 0.86612 1.28797 1.06366 1.02298 0.40335 0.22636 0.36388 1.13253 0.85917 0.97375 0.86107 1.11836 1.20573 1.04951 0.34357 0.42290 0.28143 1.15938 0.83086 0.82968 0.76018 0.88189 1.11262 1.02175 0.04667 0.26230 0.16337 1.15942 0.83090 0.83501 0.73185 0.89358 1.10854 1.00469 0.04824 0.28864 0.16469 1.15919 0.83094 0.81140 0.76255 0.96041 0.97210 1.15093 0.09721 0.12912 0.36913 1.15916 0.83105 0.82473 0.75857 1.05542 1.04879 1.01376 0.29724 0.26315 0.16278 1.15973 0.83026 0.88792 0.75506 1.08262 0.91363 0.93595 0.26740 0.10171 0.04146 1.17431 0.81415 0.73072 0.64141 0.89230 0.93692 0.81163 0.07166 0.17828 0.11182 1.17433 0.81415 0.73205 0.62516 0.86536 0.85749 0.90807 0.06881 0.14870 0.16906 1.17433 0.81417 0.73208 0.63209 0.85991 0.85796 0.91370 0.07371 0.15133 0.18783 1.17434 0.81416 0.73199 0.63097 0.87946 0.92564 0.82552 0.09021 0.18945 0.11590 1.17428 0.81409 0.72745 0.67384 0.82070 0.89273 0.93918 0.06557 0.16298 0.18719 1.17432 0.81397 0.72468 0.64000 0.92294 0.81165 0.87102 0.11325 0.08928 0.05616 1.17457 0.81399 0.78968 0.26828 0.84250 0.88236 0.73990 0.09319 0.04210 0.15158 1.17424 0.81410 0.72564 0.65363 0.89481 0.91462 0.88521 0.12682 0.19857 0.10533 1.17438 0.81390 0.74951 0.44230 0.86804 0.81266 0.90784 -0.13170 0.15605 -0.19627 1.17429 0.81403 0.76330 0.29518 0.86406 0.83847 0.86866 0.10220 0.09344 0.06751 1.17430 0.81432 0.73529 0.68124 0.80662 0.92597 0.94205 0.09757 0.21263 0.22455 1.17434 0.81397 0.76291 0.30149 0.90990 0.86245 0.81190 -0.05883 0.05332 0.01543 1.17457 0.81406 0.79301 0.27963 0.84923 0.80725 0.81100 0.14289 0.17923 0.07493 1.17437 0.81399 0.75114 0.56242 0.89559 0.80976 0.91327 0.21786 0.18276 0.03608 1.17436 0.81401 0.74895 0.58041 0.87345 0.80468 0.94284 0.09838 0.18116 0.19615 1.17436 0.81409 0.75245 0.55134 0.88779 0.83899 0.89373 0.16220 0.15656 0.09636 1.17441 0.81412 0.75459 0.53631 0.87157 0.79398 0.94046 0.03774 0.16494 0.16244 1.17441 0.81411 0.75432 0.53610 0.88995 0.80028 0.91499 0.18401 0.21041 -0.03089 1.17439 0.81419 0.76745 0.50797 0.86592 0.81495 0.91218 0.16785 0.19016 0.16920 1.17439 0.81411 0.75631 0.53146 0.88459 0.84885 0.88158 0.05670 0.17624 0.03104 1.17442 0.81415 0.75554 0.54046 0.88086 0.79929 0.92192 0.10223 0.20357 0.04827 0.51131 0.23461 0.51021 0.31169 0.50975 0.30472 0.51572 0.28534 0.50885 0.29119 0.51534 0.27889 0.51541 0.28162 0.50895 0.30040 0.50524 0.28698 0.51265 0.25523 0.51628 0.21149 0.50606 0.23694 0.50733 0.23904 0.51330 0.26668 0.50869 0.30311 0.51321 0.26422 0.48968 0.18471 0.51264 0.21534 0.51744 0.22898 0.51363 0.25430 0.51592 0.25215 0.51581 0.25335 0.51573 0.23730 0.51288 0.25338 0.51561 0.25263 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 O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.201793 -0.248020 -0.068702 -0.065550 -0.242988 -0.414665 0.024253 -0.363204 -0.363196 -0.397118 -0.377639 -0.458029 -0.217278 0.201855 -0.492966 0.403300 0.118863 -0.614531 0.353123 0.074193 -0.357234 -0.414404 -0.327878 -0.250569 -0.247682 -0.384258 -0.155279 -0.240716 0.254081 0.178105 0.185531 0.198940 0.199955 0.205774 0.202978 0.190655 0.207787 0.232125 0.272232 0.257008 0.253626 0.220017 0.188201 0.222570 0.325615 0.272015 0.253587 0.232068 0.231935 0.230842 0.246965 0.233738 0.231764 0.00000 -6.88982522e-01 -5.53823693e-01 -7.31377364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7512 -1.4077 -1.8590 2.9162 -152.2086 -160.4203 -167.8175 -9.4980 16.2087 -4.6979 7.9402 -0.2715 -7.6687 -9.4980 16.2087 -4.6979 -28.5869 41.4197 -34.0106 -83.4768 47.3899 -18.4014 23.6199 8.8316 0.6648 -20.1646 -11539.3386 -2845.8881 -2375.9294 -87.5745 -245.4146 -275.9712 -34.2832 -268.0068 59.3932 -2273.3382 -2526.9448 -743.6812 -9.9559 -103.5834 -74.4102 0 -1237.7982996 3.592E-9 7.261E-5 5.9033595,-0.2018411,-5.7015184,-7.0615069,12.0507865,-3.4928072 C01 [X(C21H25N5O2)] -0.6889825 -0.5538237 -0.7313774 @ -0.000032314 0.000032398 -0.000046196 -0.000131898 -0.000034596 0.000103935 0.000037148 -0.000017516 -0.000080952 0.000051819 -0.000000993 0.000028215 0.000034741 -0.000211110 -0.000149955 0.000018762 -0.000039534 -0.000020814 0.000221384 0.000030161 -0.000110727 -0.000087781 -0.000070177 0.000117483 -0.000026966 0.000010985 -0.000035464 0.000033152 -0.000010626 0.000015661 0.000023630 0.000015940 -0.000060768 -0.000012057 -0.000120728 -0.000253984 0.000006598 0.000178079 0.000164420 0.000194464 0.000103470 0.000135019 0.000114392 -0.000134393 -0.000019040 -0.000090460 -0.000029793 0.000121751 -0.000337093 0.000034044 0.000158456 -0.000051407 0.000024113 0.000012707 0.000043258 0.000043147 -0.000197145 0.000099643 0.000176432 0.000023060 0.000042263 0.000021074 -0.000071351 0.000068045 0.000070021 0.000003679 -0.000107523 -0.000000446 0.000090233 0.000049712 0.000023212 -0.000054335 -0.000033927 -0.000049877 -0.000019964 -0.000022349 0.000044341 0.000038368 0.000019654 0.000013398 -0.000033226 -0.000048646 -0.000030662 0.000012260 -0.000035780 0.000045840 -0.000014507 -0.000006074 -0.000014796 -0.000025889 0.000017989 -0.000001058 0.000006244 -0.000008976 -0.000016419 0.000038551 -0.000023358 0.000030539 0.000010834 0.000009779 0.000006909 -0.000024624 0.000021191 -0.000029373 0.000019811 -0.000017453 0.000009533 0.000013931 0.000061578 0.000018988 0.000090805 -0.000084111 0.000050154 0.000110202 0.000098569 -0.000047328 -0.000058983 -0.000052581 -0.000009043 -0.000004973 -0.000028966 -0.000015202 0.000008710 0.000025048 -0.000030941 0.000001567 0.000012339 0.000014747 0.000008325 0.000020599 -0.000010605 -0.000034310 -0.000024343 0.000004437 0.000057143 0.000007407 -0.000011927 0.000003440 -0.000009898 -0.000044903 0.000025308 0.000008611 -0.000012286 -0.000001266 -0.000002529 -0.000013085 -0.000018536 -0.000032013 -0.000005751 -0.000001601 0.000020518 0.000009672 -0.000044041 -0.000021333 0.000011721 -0.000028467 -0.000032457 -0.000010187 -0.000008998 354.2569999999997 AuxInfo=1/0/N:18,28,24,25,27,21,22,23,26,10,11,8,9,15,12,16,19,13,20,14,17,7,6,4,3,5,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3,21.3,22.2,27.1,28.1/rA:53O1O1NNNNN2CCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s5;s1s5s12;s13;s13;s5s7;s4;s6s17;s2s6s15;s16;s16;s19;s21;s22;s7;s23s26;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;s6;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146126 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:18,28,24,25,27,21,22,23,26,10,11,8,9,15,12,16,19,13,20,14,17,7,6,4,3,5,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3,21.3,22.2,27.1,28.1/rA:53O1O1NNNNN2CCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s5;s1s5s12;s13;s13;s5s7;s4;s6s17;s2s6s15;s16;s16;s19;s21;s22;s7;s23s26;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;s6;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14491.inp" -scrdir="/scratch/" chk=000146126-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146126 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000086 0.063497 0.023748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.813149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2617.6648406112 330 772 330 101 101 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 53 53 53 1.00e+00 60 F C21H25N5O2 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 0 354.2569999999997 AuxInfo=1/0/N:18,28,24,25,27,21,22,23,26,10,11,8,9,15,12,16,19,13,20,14,17,7,6,4,3,5,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3,21.3,22.2,27.1,28.1/rA:53O1O1NNNNN2CCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s5;s1s5s12;s13;s13;s5s7;s4;s6s17;s2s6s15;s16;s16;s19;s21;s22;s7;s23s26;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;s6;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862920 0.0943841 0.0906248 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= 23871 NPrTT= 121941 LenC2= 19679 LenP2D= 60074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.28D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 314 314 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1237.30180788628 -1236.96833663350 0.333471252778 -1237.62221803543 -0.653881401929 -1237.69599808456 -0.073780049127 -1237.78575058666 -0.089752502109 -1237.79758505549 -0.011834468828 -1237.79830292554 -0.000717870053 -1237.79844329176 -0.000140366217 -1237.79846254140 -0.000019249634 -1237.79828339994 0.000179141459 -1237.79828940805 -0.000006008109 -1237.79828494826 0.000004459783 -1237.79829193016 -0.000006981903 -1237.79829230034 -0.000000370174 -1237.79829231310 -0.000000012758 -1237.79829231340 -0.000000000301 -1237.79829231359 -0.000000000196 -1237.79829231347 0.000000000119 -1237.79829231 18 1.231774611047e+03 -8.117666898222e+03 3.030429154251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 402653184 MDV= 402429191 LenX= 402429191 LenY= 402319850 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.62D+02 7.08D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.86D+02 1.85D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 6.10D-01 6.15D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.24D-04 9.31D-04. 111 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.72D-08 1.75D-05. 12 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.02D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.23D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.462 5.107 245.842 -3.637 -35.038 240.988 494.410 30.972 463.453 -37.911 -111.148 495.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13581.700S 2017-07-21T07:06:53.000+02:00 -18.75141 -18.73937 -14.05934 -14.04479 -14.00844 -13.99045 -13.98139 -10.02436 -10.00697 -9.98904 -9.98215 -9.97348 -9.94315 -9.94090 -9.93822 -9.93056 -9.92984 -9.92846 -9.91765 -9.91581 -9.91536 -9.91483 -9.91426 -9.91225 -9.91170 -9.90703 -9.90480 -9.90425 -0.96938 -0.95869 -0.90397 -0.86971 -0.85671 -0.85525 -0.81864 -0.78768 -0.74375 -0.74079 -0.70611 -0.68747 -0.68370 -0.68200 -0.67709 -0.63661 -0.62680 -0.59974 -0.59816 -0.57320 -0.56169 -0.55604 -0.54501 -0.54172 -0.52477 -0.50041 -0.48465 -0.48344 -0.46732 -0.45486 -0.44943 -0.44423 -0.43509 -0.42968 -0.42329 -0.42082 -0.41530 -0.40596 -0.40308 -0.39949 -0.39242 -0.38671 -0.38280 -0.37901 -0.37708 -0.37140 -0.36855 -0.36339 -0.36210 -0.35208 -0.34637 -0.34288 -0.34213 -0.33187 -0.32577 -0.31988 -0.31369 -0.31008 -0.30766 -0.29924 -0.29367 -0.28851 -0.28508 -0.27106 -0.23644 -0.23537 -0.23038 -0.22360 -0.21926 -0.20425 -0.20071 -0.16489 -0.15641 -0.07485 -0.07387 -0.05137 -0.04720 -0.02867 -0.02248 0.04611 0.05445 0.06684 0.06976 0.07782 0.08270 0.08764 0.09007 0.09784 0.10303 0.11116 0.11620 0.11781 0.11963 0.12217 0.12359 0.12825 0.12961 0.13428 0.13669 0.14026 0.14418 0.14630 0.14956 0.15701 0.15827 0.16145 0.16799 0.17207 0.17700 0.18243 0.18476 0.18745 0.19063 0.19101 0.19532 0.20088 0.20337 0.21060 0.21527 0.22033 0.22361 0.23027 0.23262 0.23352 0.23618 0.24263 0.24504 0.24863 0.25326 0.26008 0.26440 0.27308 0.27700 0.28174 0.28738 0.29220 0.29930 0.30517 0.30682 0.30777 0.31969 0.32215 0.32639 0.33218 0.33851 0.34236 0.34759 0.35038 0.35075 0.35276 0.35555 0.35782 0.36184 0.36524 0.36919 0.37564 0.37651 0.38419 0.38618 0.39207 0.39664 0.39886 0.40169 0.40635 0.41127 0.41414 0.41651 0.42239 0.43134 0.43688 0.44562 0.45641 0.46123 0.46842 0.47412 0.47837 0.47940 0.48684 0.50030 0.50876 0.51182 0.52063 0.52473 0.54184 0.54337 0.54556 0.56151 0.57384 0.57862 0.59112 0.59644 0.59887 0.60728 0.61709 0.62063 0.62866 0.64809 0.65053 0.65779 0.66725 0.68272 0.69358 0.70097 0.71115 0.72537 0.73760 0.75399 0.76143 0.76906 0.79985 0.80165 0.81606 0.82871 0.83976 0.85696 0.86121 0.87033 0.88078 0.88693 0.89359 0.89904 0.91049 0.91822 0.92454 0.93476 0.93994 0.94977 0.95874 0.96059 0.97485 0.98355 0.98856 0.99419 1.00101 1.02042 1.03398 1.03958 1.04162 1.04774 1.06629 1.07300 1.08909 1.09008 1.09943 1.10947 1.12581 1.13455 1.14239 1.15456 1.15658 1.16109 1.17322 1.18599 1.19995 1.20747 1.22149 1.23166 1.25010 1.26492 1.28039 1.30449 1.35019 1.38348 1.41806 1.44451 1.47099 1.51329 1.51617 1.52567 1.53920 1.61170 1.63118 1.70995 1.72425 22.30337 22.35954 22.43415 22.45581 22.49263 22.52295 22.53481 22.55102 22.57244 22.58190 22.58708 22.61194 22.61245 22.63159 22.64838 22.65003 22.68029 22.68481 22.68743 22.72055 22.77443 31.49540 31.53280 31.53658 31.56535 31.59064 41.55298 41.56901 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 O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.201751 -0.247999 -0.068751 -0.065602 -0.242739 -0.414707 0.024231 -0.363290 -0.363086 -0.396958 -0.377713 -0.458062 -0.217100 0.201573 -0.492913 0.403366 0.118981 -0.614557 0.353081 0.074149 -0.357235 -0.414372 -0.327822 -0.250566 -0.247708 -0.384278 -0.155397 -0.240727 0.254067 0.178151 0.185500 0.198954 0.199917 0.205767 0.202989 0.190694 0.207767 0.232136 0.272164 0.256989 0.253590 0.220011 0.188198 0.222586 0.325610 0.272066 0.253478 0.232046 0.231922 0.230849 0.246967 0.233765 0.231767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.201751 -0.247999 -0.068751 -0.065602 -0.242739 -0.089097 0.024231 0.068928 0.021368 0.008726 0.015971 -0.018159 0.055064 0.201573 0.017667 0.403366 0.118981 0.016237 0.353081 0.074149 -0.085169 -0.160894 -0.095777 -0.018644 -0.016858 -0.137311 0.078369 -0.008959 0.00000 -7.77591865e-01 -3.36427313e-01 -7.73562244e-01 3.11462394e+02 5.10700156e+00 2.45842283e+02 -3.63709711e+00 -3.50378228e+01 2.40988232e+02 -8.4368 -5.5807 -2.9656 -0.0008 -0.0002 0.0007 15.5669 35.1811 37.2015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1170 35.1509 37.1275 47.7910 51.4722 62.5983 63.7379 82.4399 111.4675 123.1689 137.4974 157.3134 183.2608 192.9682 219.6463 231.7533 245.6677 260.4116 276.9324 292.2019 297.0204 315.9418 330.0459 342.5993 365.0955 373.4078 391.8285 402.5307 404.8101 447.1614 454.8815 485.2654 487.1483 492.7686 515.1538 537.6500 559.7335 568.7214 603.7383 616.5139 621.8155 629.8735 678.0303 683.4865 706.1277 735.0060 751.4035 753.6143 755.7384 771.6754 784.9931 799.6107 806.4474 851.0603 855.9892 859.8636 866.4250 910.1919 918.5574 925.3434 943.2781 960.8878 965.8786 981.5569 985.7375 990.5427 1002.4067 1010.8986 1015.5728 1032.4592 1036.9518 1052.1627 1054.5051 1073.5862 1082.2300 1088.5202 1104.7076 1125.1531 1131.1086 1142.1424 1147.9913 1161.7205 1175.3164 1177.6173 1186.5576 1199.3868 1201.1307 1204.7355 1218.5809 1220.0269 1231.6872 1261.2293 1270.5113 1281.3330 1284.1728 1299.2785 1310.8958 1320.0215 1328.1730 1329.1969 1343.7010 1345.6896 1363.1610 1365.8720 1372.5560 1374.1031 1381.5599 1388.9589 1401.5207 1430.2289 1437.4507 1442.9750 1446.3579 1453.5831 1455.4632 1455.7275 1461.9000 1462.7524 1468.4173 1476.0848 1481.4658 1487.1879 1558.5494 1582.3690 1592.8643 1614.7004 1616.9506 1623.0503 2787.4101 2847.9053 2853.0641 2862.5438 2865.1464 2881.0161 2987.2412 3001.6874 3016.8844 3017.3803 3025.1823 3026.9137 3031.4124 3071.4001 3075.2209 3079.7395 3125.1296 3126.1991 3132.8919 3142.0699 3143.8672 3152.4519 3166.7934 3173.1587 3464.0046 5.5950 4.6195 4.9216 4.8359 3.1020 4.3972 6.0570 5.4387 5.7825 4.0027 5.0952 3.9873 4.8348 4.8023 4.1639 1.1808 2.6146 2.0334 3.7433 4.5935 2.9834 3.2833 2.5024 6.3408 2.8805 6.1667 2.5057 3.9162 2.8792 4.9058 4.1895 3.3905 3.4362 3.4976 2.5723 3.8007 4.6593 4.1043 4.8022 5.6825 2.4208 5.2086 5.1496 4.9524 1.9433 3.6895 1.7175 2.4491 2.0846 3.3630 3.3174 3.8747 1.6420 1.7151 3.2252 1.2524 4.1056 1.4437 2.5060 2.0888 2.1014 2.4678 1.3993 2.0477 1.4387 4.7159 1.3533 2.3849 3.0488 2.4210 2.0498 1.6012 2.5239 1.6401 1.6744 1.7754 2.2962 1.6335 2.8091 2.9803 2.7212 2.6835 1.0743 2.0662 1.5809 1.1362 1.1130 1.5314 1.7536 2.4753 1.7401 1.7382 1.7916 2.4678 1.5426 1.4970 1.3614 2.7823 1.6271 1.4499 1.5163 1.3884 1.7773 2.7034 1.5126 1.4204 6.1882 1.4993 1.7805 1.1732 2.1432 1.1098 1.2635 1.0828 2.2493 1.1955 1.0743 2.0067 1.1018 1.1099 1.0539 2.2041 6.5866 6.4773 6.0052 5.2639 3.6179 9.0319 1.0701 1.0666 1.0643 1.0676 1.0690 1.0675 1.0840 1.0655 1.0729 1.0901 1.0878 1.0822 1.0904 1.0955 1.1009 1.0891 1.0898 1.0848 1.0876 1.0901 1.0922 1.0962 1.1015 1.0997 1.0742 0.0007 0.0034 0.0040 0.0065 0.0048 0.0102 0.0145 0.0218 0.0423 0.0358 0.0568 0.0581 0.0957 0.1054 0.1184 0.0374 0.0930 0.0812 0.1691 0.2311 0.1551 0.1931 0.1606 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0.3496 0.7362 3.2464 0.5028 1.9309 3.8842 3.6595 2.7206 2.7892 13.3485 10.0784 1.3696 4.0845 2.9948 0.2816 1.6933 0.1353 2.8712 4.7178 6.2105 0.7847 3.6640 2.5214 1.3134 5.3642 0.4625 5.5174 1.0267 0.5434 3.4533 9.6650 13.7025 46.4572 20.6861 12.0838 9.7780 35.8432 30.1043 10.3360 13.4954 84.3287 0.7924 6.7525 1.2594 41.2564 0.5969 6.7214 4.5524 46.9013 22.0112 0.8103 2.2321 0.5101 0.1451 1.8116 60.3464 10.4069 5.9741 6.8153 3.6647 3.6102 4.7568 0.2266 6.9170 17.3551 42.5004 9.2795 35.6859 33.5419 260.0062 0.7234 21.2899 33.7301 5.9309 3.4740 4.0071 69.3590 90.2113 85.6312 8.6806 7.5999 39.8840 25.1901 30.2420 6.6352 27.0570 4.0720 5.3956 17.4716 12.6262 36.1482 149.5652 25.1809 13.9491 12.3057 11.1715 59.2574 0.9093 7.6787 7.6380 76.6683 1.6451 97.8341 25.1287 32.0293 51.6417 27.4321 5.7622 8.7990 19.3080 39.5339 51.7051 0.5640 56.5249 305.9394 140.4333 137.5127 67.0666 85.5876 25.2775 68.7250 262.2855 25.3503 6.8257 60.3884 33.4834 64.1840 10.3216 36.6736 13.1701 34.0051 8.9515 8.9077 0.8559 1.2675 11.1725 15.9166 24.0698 19.8587 23.9900 18.9328 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.01 0.01 -0.14 0.20 -0.02 0.04 0.00 0.00 -0.02 0.04 0.01 0.13 0.00 -0.01 -0.10 0.10 -0.02 0.02 -0.07 -0.01 -0.08 0.07 0.02 0.02 -0.01 0.00 0.01 0.06 0.02 0.10 -0.02 -0.01 0.09 0.01 0.00 -0.09 0.01 -0.01 -0.09 0.00 0.00 -0.11 0.09 -0.03 -0.08 -0.04 0.01 -0.04 -0.01 -0.01 -0.06 0.04 0.02 0.22 0.03 -0.02 0.00 0.14 -0.02 0.00 -0.11 0.01 -0.04 -0.04 0.03 0.02 0.01 -0.03 0.04 -0.17 0.03 0.01 -0.10 0.05 0.08 -0.09 -0.02 -0.04 -0.05 -0.03 0.02 -0.16 0.05 0.07 0.07 0.02 0.00 0.12 0.03 0.00 0.03 0.01 -0.01 -0.06 -0.02 -0.02 0.01 0.00 0.12 0.11 0.03 0.13 -0.03 -0.01 0.11 -0.07 -0.03 0.11 0.05 0.02 -0.11 -0.03 -0.01 -0.11 0.00 -0.01 -0.15 0.13 -0.06 -0.12 0.09 -0.03 -0.08 0.03 0.01 0.24 -0.01 0.00 0.25 0.09 0.03 0.25 0.14 -0.02 0.07 -0.11 -0.01 -0.09 0.01 0.03 0.03 0.04 -0.04 0.08 -0.22 0.03 0.00 -0.09 0.07 0.12 -0.14 -0.02 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