Gaussian 09 GINC-KIMIK2033 CBGUSER 000281822 EM64L-G09RevD.01 25-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 340.20569999999975 0 1 AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32600.inp" -scrdir="/scratch/" chk=000281822.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 000281822 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 25 25 25 26 26 26 11 20 17 24 18 19 24 10 12 29 11 13 15 22 25 41 24 44 45 11 12 27 14 13 28 30 31 16 17 32 16 18 19 33 34 21 22 35 36 37 22 23 38 39 40 26 42 43 46 47 48 1.4101 1.4468 1.4646 1.376 1.2177 1.2189 1.2176 1.4958 1.4927 1.0236 1.5377 1.4948 1.386 1.3661 1.4836 1.0299 1.39 1.0111 1.0107 1.5327 1.5361 1.0983 1.5775 1.5334 1.0895 1.1141 1.1117 1.5092 1.5254 1.1288 1.3748 1.5185 1.4333 1.1124 1.1044 1.4588 1.5553 1.0926 1.0942 1.0957 1.3771 1.4964 1.097 1.0964 1.1056 1.525 1.1165 1.1156 1.0977 1.0984 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 10 12 11 11 13 22 22 25 24 24 44 6 6 11 11 12 1 1 1 7 7 10 6 6 10 10 13 7 7 7 12 12 30 11 11 11 16 16 17 7 7 16 14 14 15 2 2 2 14 14 33 3 3 15 4 4 16 1 1 1 35 35 36 18 18 22 8 8 19 21 21 21 38 38 39 2 2 5 8 8 8 26 26 42 25 25 25 46 46 47 1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 20 24 29 29 13 15 15 25 41 41 44 45 45 11 27 12 27 27 7 10 14 10 14 14 13 28 13 28 28 12 30 31 30 31 31 16 17 32 17 32 32 16 18 18 15 19 19 14 33 34 33 34 34 15 21 21 16 22 22 35 36 37 36 37 37 22 23 23 19 21 21 38 39 40 39 40 40 5 9 9 26 42 43 42 43 43 46 47 48 47 48 48 119.6595 117.8862 113.7067 115.0718 112.4714 108.5319 122.676 126.4252 117.4929 116.0811 119.6667 118.2889 116.3281 116.37 120.4691 108.5811 116.1345 123.9682 111.1201 116.7522 100.3441 103.7255 104.4405 119.9528 112.8737 122.3254 108.8078 123.7594 116.9928 104.2629 108.3862 111.917 111.5894 113.1035 107.5338 102.5961 117.8102 106.5588 112.2642 109.7663 107.5486 112.3546 125.6646 121.9672 111.2277 125.8545 122.9153 109.9377 101.1619 110.403 110.2733 113.4813 110.902 119.1626 125.6329 115.1849 126.6119 118.3534 115.0335 111.3124 109.1554 101.8603 111.001 111.4061 111.764 122.2026 113.6942 124.0929 110.2345 128.5177 121.2428 111.8634 111.8076 110.9501 109.38 106.3335 106.2094 124.6562 108.964 126.3379 109.9464 109.5037 109.451 110.2501 110.3627 107.2813 112.3948 112.165 110.5915 107.5065 106.944 106.9372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 11 24 24 24 17 17 29 29 29 29 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 25 25 41 41 22 22 22 41 41 41 44 44 45 45 6 6 6 12 12 12 27 27 27 11 11 27 27 1 1 1 7 7 7 10 10 10 6 6 6 10 10 10 28 28 28 11 11 17 17 32 32 11 11 11 16 16 16 32 32 32 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 18 18 23 23 18 18 18 22 22 22 8 8 8 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 11 11 11 20 20 20 17 17 17 24 24 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 7 10 14 35 36 37 14 33 34 5 9 11 27 13 28 1 10 14 1 10 14 12 30 31 12 30 31 16 18 16 18 19 21 19 21 26 42 43 26 42 43 2 5 2 5 1 7 14 1 7 14 1 7 14 13 28 13 28 16 17 32 16 17 32 16 17 32 7 30 31 7 30 31 7 30 31 15 19 15 19 15 19 2 33 34 2 33 34 2 33 34 14 19 14 19 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 19 8 19 38 39 40 38 39 40 46 47 48 46 47 48 46 47 48 -60.8051 57.8516 -170.8193 44.2975 -78.5742 163.1296 113.43 -130.0013 -12.5249 3.9819 -173.7886 156.4335 6.8838 -156.3783 -8.1753 113.3326 -12.9009 -139.3155 -107.6546 126.1119 -0.3028 15.4147 -103.5699 138.0094 -116.9555 124.0599 5.6392 6.1399 -175.1907 140.0817 -41.2489 175.9041 -4.9111 -3.7612 175.4236 -168.7613 -47.4854 69.857 10.9081 132.184 -110.4736 -9.9952 172.2814 -162.3961 19.8806 -53.8383 68.7433 -175.3427 -117.7142 4.8673 120.7814 97.0478 -140.3706 -24.4566 4.201 -139.3491 146.0887 2.5386 110.3239 -125.8425 -5.0141 -4.8413 118.9923 -120.1793 -120.3831 3.4505 124.2789 -75.3085 41.4737 162.8775 -11.665 105.1173 -133.4789 134.6708 -108.5469 12.8569 8.8091 -171.7504 -118.6391 60.8014 121.8016 -58.7579 -77.6715 171.6262 46.5167 41.1683 -69.534 165.3565 162.0142 51.3118 -73.7976 -9.812 170.7282 171.4622 -7.9976 16.0303 -165.4917 -165.4202 13.0577 -1.9174 177.6673 177.4613 -2.954 171.4359 -7.4393 -6.9288 174.196 7.839 -171.4151 -171.7822 8.9637 177.246 -3.6485 -3.9977 175.1077 -115.4287 121.5013 3.1327 65.7205 -57.3494 -175.718 -61.3614 59.9159 179.1969 177.8109 -60.9118 58.3692 59.4732 -179.2495 -59.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17333 LenP2D= 53946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00284 0.00341 0.00434 0.00510 0.00625 0.00700 0.00875 0.00943 0.01057 0.01145 0.01216 0.01373 0.01451 0.01577 0.01637 0.01678 0.01780 0.01811 0.01880 0.01926 0.02106 0.02170 0.02634 0.03104 0.03441 0.04049 0.04069 0.04242 0.04322 0.04438 0.05328 0.05513 0.05542 0.05666 0.05722 0.05781 0.05981 0.06353 0.06913 0.06974 0.07003 0.07350 0.07510 0.08138 0.08275 0.08967 0.10051 0.10166 0.10627 0.10717 0.11345 0.11658 0.11870 0.12557 0.13926 0.14709 0.15492 0.15919 0.15927 0.15948 0.15994 0.16000 0.16001 0.16008 0.16027 0.16052 0.16083 0.16295 0.16770 0.18008 0.19032 0.21329 0.21887 0.22134 0.22709 0.22947 0.23452 0.24275 0.24644 0.24783 0.24947 0.24992 0.24999 0.25010 0.25224 0.26017 0.26693 0.27329 0.28591 0.28846 0.29375 0.29719 0.30115 0.30392 0.30676 0.31123 0.31603 0.31894 0.31963 0.32157 0.32237 0.32468 0.32560 0.32980 0.33079 0.33315 0.33568 0.33842 0.33873 0.33909 0.33963 0.34079 0.34112 0.34172 0.34468 0.34608 0.34866 0.35618 0.36358 0.38445 0.39375 0.40569 0.42179 0.42828 0.43658 0.44246 0.45752 0.45848 0.46398 0.46668 0.48132 0.50846 0.51460 0.70409 0.76248 0.96100 0.96537 RFO step: Lambda=-4.37430241D-08. 1 2 0.00103022 0.00000069 0.00000029 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.76983 2.79487 2.81332 2.65368 2.43762 2.43984 2.37985 2.88773 2.87373 1.96247 2.85907 2.81143 2.59719 2.58504 2.78005 1.96003 2.60345 1.92280 1.91978 2.89984 2.86873 2.06482 2.97378 2.90335 2.06692 2.08552 2.08078 2.87942 2.90770 2.08885 2.62868 2.83479 2.68658 2.08359 2.08674 2.75471 2.92692 2.09152 2.08032 2.08195 2.65893 2.87533 2.09171 2.08434 2.08373 2.90875 2.08417 2.09604 2.08981 2.08699 2.08581 2.06195 2.04792 1.91429 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2.77008 2.79482 2.81331 2.65373 2.43768 2.43987 2.37982 2.88761 2.87370 1.96245 2.85888 2.81138 2.59715 2.58501 2.78005 1.96004 2.60345 1.92280 1.91978 2.89988 2.86877 2.06483 2.97370 2.90336 2.06691 2.08553 2.08078 2.87939 2.90764 2.08886 2.62873 2.83479 2.68656 2.08360 2.08675 2.75464 2.92688 2.09151 2.08033 2.08198 2.65896 2.87532 2.09170 2.08437 2.08373 2.90876 2.08416 2.09604 2.08980 2.08698 2.08581 2.06196 2.04794 1.91439 1.94263 1.99343 1.91088 2.24026 2.28960 1.93871 2.05458 2.09821 2.07209 2.10943 1.99618 2.07292 1.90104 2.08615 2.11604 1.96151 2.01538 1.78696 1.79564 1.81713 2.08219 1.96428 2.09111 1.90455 2.11970 2.08703 1.79994 1.94052 1.91516 1.94133 1.97449 1.89189 1.77219 2.06433 1.85238 1.96111 1.95375 1.85902 1.94909 2.17364 2.16005 1.92286 2.25251 2.10246 1.93313 1.84834 1.89936 1.89614 1.96175 1.92180 2.07560 2.16144 2.04613 2.17997 2.06474 2.03822 1.92774 1.93797 1.81993 1.91955 1.91257 1.94408 2.07909 2.01574 2.18831 1.89781 2.24989 2.13527 1.96262 1.96881 1.88620 1.88875 1.86278 1.89053 2.18807 1.90268 2.19236 1.91770 1.91415 1.92745 1.92053 1.91140 1.87216 1.94116 1.93776 1.92250 1.89045 1.88066 1.88951 -0.73050 1.32202 -2.67005 1.03971 -1.09463 3.09299 2.18571 -2.04483 0.02077 -0.09029 3.06391 2.75194 0.13399 -2.77652 -0.18242 1.96027 -0.21868 -2.40228 -1.67436 2.42988 0.24628 0.24047 -1.84146 2.34897 -2.29582 1.90544 -0.18732 -0.08735 3.08408 2.47131 -0.64044 3.11954 -0.04438 -0.04960 3.06966 -2.84081 -0.72763 1.33200 0.32982 2.44300 -1.78055 -0.05813 3.09610 -3.11125 0.04298 -0.91239 1.23087 -3.05336 -2.04223 0.10103 2.09998 1.70128 -2.43864 -0.43969 0.03743 -2.50261 2.56491 0.02487 1.75404 -2.37507 -0.29033 -0.29169 1.86239 -2.33605 -2.27916 -0.12508 1.95966 -1.29591 0.78546 2.91971 -0.16132 1.92005 -2.22888 2.39176 -1.81006 0.32419 0.25974 -2.99436 -1.96312 1.06597 2.22900 -1.02509 -1.11766 -3.14083 1.01115 0.93895 -1.08422 3.06776 3.08425 1.06107 -1.07013 -0.12027 3.12263 2.99176 -0.04853 0.05887 -3.08837 -3.04937 0.08658 0.05898 -3.05778 3.07801 -0.03875 3.10523 -0.02658 -0.03042 3.12096 0.09573 -3.02529 -3.06899 0.09317 3.11103 -0.05559 -0.04139 3.07517 -1.79811 2.34305 0.25344 1.35397 -0.78806 -2.87767 -1.04419 1.06224 -3.12813 3.12965 -1.04711 1.04571 1.07582 -3.10094 -1.00812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.005275 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.616691e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 25 25 25 26 26 26 11 20 17 24 18 19 24 10 12 29 11 13 15 22 25 41 24 44 45 11 12 27 14 13 28 30 31 16 17 32 16 18 19 33 34 21 22 35 36 37 22 23 38 39 40 26 42 43 46 47 48 1.4657 1.479 1.4887 1.4043 1.2899 1.2911 1.2594 1.5281 1.5207 1.0385 1.513 1.4877 1.3744 1.3679 1.4711 1.0372 1.3777 1.0175 1.0159 1.5345 1.5181 1.0927 1.5737 1.5364 1.0938 1.1036 1.1011 1.5237 1.5387 1.1054 1.391 1.5001 1.4217 1.1026 1.1043 1.4577 1.5489 1.1068 1.1009 1.1017 1.407 1.5216 1.1069 1.103 1.1027 1.5392 1.1029 1.1092 1.1059 1.1044 1.1038 -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 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 11 17 10 12 11 11 13 22 22 25 24 24 44 6 6 11 11 12 1 1 1 7 7 10 6 6 10 10 13 7 7 7 12 12 30 11 11 11 16 16 17 7 7 16 14 14 15 2 2 2 14 14 33 3 3 15 4 4 16 1 1 1 35 35 36 18 18 22 8 8 19 21 21 21 38 38 39 2 2 5 8 8 8 26 26 42 25 25 25 46 46 47 1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 20 24 29 29 13 15 15 25 41 41 44 45 45 11 27 12 27 27 7 10 14 10 14 14 13 28 13 28 28 12 30 31 30 31 31 16 17 32 17 32 32 16 18 18 15 19 19 14 33 34 33 34 34 15 21 21 16 22 22 35 36 37 36 37 37 22 23 23 19 21 21 38 39 40 39 40 40 5 9 9 26 42 43 42 43 43 46 47 48 47 48 48 118.141 117.3373 109.6808 111.299 114.2125 109.4822 128.3464 131.1877 111.0788 117.714 120.219 118.7209 120.8617 114.3742 118.7691 108.9236 119.5266 121.2387 112.3834 115.4872 102.3808 102.8828 104.1141 119.2918 112.5484 119.81 109.1244 121.4497 119.5755 103.1306 111.1831 109.7296 111.2311 113.1267 108.3985 101.5384 118.2855 106.1295 112.3601 111.9446 106.5113 111.6778 124.5384 123.7605 110.174 129.055 120.464 110.7655 105.9003 108.8211 108.6332 112.4017 110.1177 118.9249 123.8388 117.2354 124.8999 118.3027 116.7826 110.4489 111.0368 104.2734 109.9775 109.5857 111.3926 119.1237 115.4891 125.3848 108.7356 128.9119 122.3404 112.4421 112.8125 108.0725 108.2164 106.7321 108.3163 125.3689 109.0167 125.6102 109.8748 109.6756 110.4319 110.0374 109.5166 107.2673 111.2208 111.0253 110.1525 108.3144 107.7533 108.26 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 11 24 24 24 17 17 29 29 29 29 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 25 25 41 41 22 22 22 41 41 41 44 44 45 45 6 6 6 12 12 12 27 27 27 11 11 27 27 1 1 1 7 7 7 10 10 10 6 6 6 10 10 10 28 28 28 11 11 17 17 32 32 11 11 11 16 16 16 32 32 32 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 18 18 23 23 18 18 18 22 22 22 8 8 8 42 42 42 43 43 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 11 11 11 20 20 20 17 17 17 24 24 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 26 26 7 10 14 35 36 37 14 33 34 5 9 11 27 13 28 1 10 14 1 10 14 12 30 31 12 30 31 16 18 16 18 19 21 19 21 26 42 43 26 42 43 2 5 2 5 1 7 14 1 7 14 1 7 14 13 28 13 28 16 17 32 16 17 32 16 17 32 7 30 31 7 30 31 7 30 31 15 19 15 19 15 19 2 33 34 2 33 34 2 33 34 14 19 14 19 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 19 8 19 38 39 40 38 39 40 46 47 48 46 47 48 46 47 -41.9124 75.6969 -153.0374 59.6016 -62.6793 177.2481 125.2298 -117.1692 1.1855 -5.1708 175.5502 157.6767 7.6792 -159.0868 -10.4586 112.3433 -12.5172 -137.6183 -95.9357 139.2038 14.1027 13.7642 -105.5239 134.5694 -131.5209 109.1911 -10.7157 -4.9982 176.7047 141.5703 -36.7268 178.8176 -2.4422 -2.8578 175.8823 -162.8719 -41.795 76.2137 18.8941 139.9709 -102.0204 -3.3432 177.3799 -178.2699 2.4532 -52.2851 70.5197 -174.9529 -117.021 5.7838 120.3112 97.4672 -139.728 -25.2006 2.1417 -143.3892 146.9548 1.4239 100.5005 -136.0791 -16.6343 -16.7061 106.7143 -133.8409 -130.5757 -7.1553 112.2895 -74.2454 45.0094 167.2935 -9.2336 110.0212 -127.6947 137.045 -103.7001 18.5839 14.8792 -171.5688 -112.4892 61.0628 127.7057 -58.7423 -64.0249 -179.941 57.946 53.813 -62.1031 175.7839 176.7291 60.813 -61.3 -6.8931 178.9137 171.4197 -2.7736 3.3703 -176.9503 -174.7262 4.9531 3.3814 -175.1916 176.3569 -2.2161 177.9158 -1.5409 -1.7463 178.7969 5.4923 -173.3474 -175.837 5.3233 178.2414 -3.1708 -2.3601 176.2277 -103.0448 134.2271 14.4993 77.5373 -45.1908 -164.9186 -59.8192 60.8699 -179.2208 179.3217 -59.9892 59.9201 61.6449 -177.666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.20569999999975 AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.464916 0.000000 5.262783 5.117045 0.000000 5.001710 3.597602 5.375585 0.000000 4.987167 2.298192 6.458678 5.784844 0.000000 3.067480 4.772123 5.468251 6.983458 4.094247 0.000000 2.432165 3.744752 2.936565 4.661882 4.653859 3.023175 0.000000 6.602628 5.402791 4.841985 2.619961 7.675593 8.402421 5.549572 0.000000 6.071398 2.251359 5.458530 5.536302 2.328164 5.230861 4.793762 6.761737 0.000000 2.506661 3.336025 5.036321 5.635255 2.978255 1.495806 2.415008 7.257324 4.164522 0.000000 1.410079 3.262565 4.402257 4.502866 3.865162 2.573596 1.537703 6.066955 4.701669 1.532740 0.000000 3.531283 3.967149 4.329818 6.371003 3.601048 1.492727 2.390643 7.534672 4.100789 1.536088 2.491850 0.000000 3.453501 4.346936 2.980123 5.959581 4.710843 2.521722 1.494775 6.666698 4.701452 2.495944 2.521106 1.533425 0.000000 2.296889 2.448603 4.719042 3.054258 3.796429 4.027950 2.462298 5.008582 4.451263 2.693009 1.577512 3.730991 3.701913 0.000000 3.269130 3.411858 2.364513 3.605234 4.949440 4.312233 1.385983 4.197553 4.618265 3.425604 2.374917 3.465598 2.528301 2.381212 0.000000 3.190234 2.773763 3.599433 2.371470 4.642152 4.810759 2.293565 3.682983 4.539024 3.612565 2.409261 4.147682 3.609666 1.509179 1.374798 0.000000 3.521399 1.464600 5.619766 3.265760 2.770137 4.544931 3.623352 5.520871 3.619549 3.055604 2.657223 4.163464 4.546779 1.525427 3.471475 2.519725 0.000000 4.688841 4.392386 1.217725 4.175366 6.041321 5.460777 2.584775 3.786052 5.167149 4.747236 3.853638 4.412534 3.201132 3.827488 1.518527 2.531117 4.759807 0.000000 4.433821 3.350960 4.167974 1.218873 5.533667 6.236115 3.649916 2.398978 5.122202 4.989987 3.809275 5.514015 4.916652 2.620311 2.466985 1.433315 3.210567 2.963930 0.000000 1.446797 5.709777 5.672836 6.344276 5.932833 2.919235 3.010273 7.690778 7.046233 3.090674 2.469941 3.741526 3.592014 3.694014 4.124799 4.401638 4.887808 5.356288 5.672796 0.000000 5.578038 4.838489 2.383482 3.626048 6.820575 6.764665 3.817890 2.471033 5.777047 5.886322 4.847233 5.743791 4.626761 4.383881 2.513871 2.885145 5.192118 1.458845 2.556838 6.401300 0.000000 5.494656 4.474098 3.611230 2.388582 6.662506 7.099571 4.218619 1.366119 5.802930 6.011713 4.854058 6.202378 5.301701 3.972397 2.850714 2.521920 4.639937 2.483145 1.555332 6.538356 1.377135 0.000000 6.932503 6.165138 2.799691 4.918238 8.094264 7.931117 5.034307 3.072430 6.789686 7.185212 6.222691 6.831947 5.597037 5.869675 3.851852 4.377700 6.647991 2.474222 3.965297 7.613488 1.496357 2.538850 0.000000 5.038296 1.376044 5.643114 4.972154 1.217631 4.489245 4.259439 6.655972 1.389963 3.233261 3.763935 3.651337 4.423830 3.439615 4.246952 3.927661 2.433881 5.171204 4.666344 6.099028 5.827498 5.670325 7.053896 0.000000 7.884082 6.758449 5.410513 4.084674 9.017374 9.615304 6.672221 1.483562 7.895676 8.555744 7.371437 8.680888 7.674868 6.426530 5.318210 5.035303 6.976985 4.561799 3.845232 8.863667 3.108332 2.544418 2.972754 7.949179 0.000000 8.866563 7.731856 6.906981 4.664060 10.027407 10.836265 7.936000 2.463800 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5.134846 5.738412 3.266237 1.528121 2.383082 7.305472 4.250041 0.000000 1.465730 3.174410 4.381900 4.544606 4.128145 2.573990 1.512956 6.051444 4.836594 1.534529 0.000000 3.549894 3.686686 4.497741 6.486620 3.828254 1.520712 2.369048 7.608442 4.088650 1.518067 2.484002 0.000000 3.502183 3.991344 3.022000 6.015949 4.896302 2.542617 1.487743 6.673276 4.648636 2.488626 2.519662 1.536389 0.000000 2.369358 2.491631 4.774395 3.123599 3.976220 4.030103 2.434462 5.029641 4.634100 2.682186 1.573659 3.709054 3.676114 0.000000 3.205792 3.397332 2.405423 3.647580 5.308650 4.344546 1.374376 4.178643 4.975363 3.493315 2.359013 3.573768 2.576709 2.391374 0.000000 3.140929 2.934176 3.688518 2.405932 4.980164 4.851104 2.288294 3.671449 4.954912 3.678584 2.399454 4.238013 3.646702 1.523723 1.391038 0.000000 3.678179 1.488743 5.659681 3.386611 2.834314 4.582597 3.502933 5.514299 3.649069 3.058235 2.671847 4.070531 4.403300 1.538687 3.442834 2.544236 0.000000 4.558029 4.419497 1.289933 4.231634 6.457810 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6.680365 2.519745 4.025496 7.164966 1.521557 2.602759 0.000000 5.241165 1.404264 6.035578 5.363437 1.259361 4.593069 4.273094 6.954213 1.377687 3.325193 3.889290 3.634226 4.366229 3.588105 4.509772 4.249673 2.471523 5.497098 5.035308 6.340277 6.185176 6.010302 7.414341 0.000000 7.887225 6.920880 5.588270 4.027926 9.282055 9.701772 6.749271 1.471142 8.349946 8.654788 7.410845 8.829418 7.775817 6.472850 5.377345 5.066106 6.950440 4.663768 3.828464 8.556766 3.220900 2.585736 3.164471 8.231918 0.000000 8.779532 7.909947 7.051768 4.520386 10.223125 10.849610 7.957694 2.464386 9.456499 9.733322 8.433968 10.069967 9.095405 7.343586 6.600738 6.066858 7.758844 6.062560 4.710960 9.520979 4.657751 3.792886 4.669347 9.241979 1.539244 0.000000 3.208059 2.988101 6.021607 5.894181 2.409812 2.266331 3.320950 7.717407 3.917225 1.092657 2.280645 2.284486 3.457109 2.916942 4.240657 4.146964 2.774799 5.599654 5.414687 4.139443 6.644392 6.577310 8.010064 2.811856 9.111049 10.111350 0.000000 4.590111 3.821366 5.037824 7.107247 3.568492 2.272140 3.293913 8.194940 3.587598 2.287681 3.441176 1.093765 2.283779 4.460625 4.342088 4.980063 4.496089 5.171845 6.253370 4.905559 6.455732 6.907132 7.484510 3.402204 9.380306 10.653470 2.655498 0.000000 3.860489 5.090906 6.419824 7.842389 4.373835 1.038495 3.983080 9.321528 5.479931 2.117198 3.427017 2.130331 3.420536 4.755249 5.298497 5.718160 5.068406 6.438304 7.123247 3.922540 7.756374 8.042051 8.940028 4.772475 10.624047 11.757558 2.407316 2.447976 0.000000 3.763027 5.078095 3.186533 6.802014 5.876351 2.708157 2.148936 7.291994 5.699960 3.169714 3.163574 2.192370 1.103610 4.482963 3.233154 4.405594 5.379614 3.678615 5.659223 3.364197 5.134490 5.926064 5.973337 5.433268 8.314801 9.648643 4.210273 2.925179 3.584263 0.000000 4.456024 3.986628 2.548988 6.105661 5.080889 3.505039 2.128807 6.456922 4.301946 3.307701 3.337026 2.214002 1.101100 4.183251 2.719624 3.877100 4.714051 2.955134 4.964245 4.590828 4.315496 5.120254 5.131966 4.337488 7.447055 8.846769 4.126579 2.529397 4.268170 1.788144 0.000000 2.254336 3.416750 5.588035 3.175034 4.632832 4.534020 3.240358 5.319544 5.598070 3.304780 2.159799 4.529567 4.548339 1.105370 3.198943 2.191446 2.134516 4.598929 3.019727 3.691571 5.076125 4.460977 6.590296 4.445919 6.771478 7.458177 3.443669 5.344355 5.212416 5.221454 5.169709 0.000000 4.421986 2.081218 6.161359 2.740007 3.557525 5.664954 4.316764 5.065205 4.179460 4.146950 3.586037 5.137440 5.336218 2.160412 3.951911 2.793504 1.102590 5.095853 3.030215 5.846823 5.275108 4.452214 6.718324 3.133872 6.488120 7.131240 3.846397 5.543618 6.160719 6.310760 5.555120 2.448956 0.000000 3.817076 2.120487 6.515661 4.340499 2.327660 4.407077 4.082574 6.587590 3.851523 2.936260 2.962963 4.144745 4.818772 2.209522 4.313085 3.513536 1.104256 5.682502 4.329094 5.204317 6.271380 5.738327 7.739100 2.498178 8.032510 8.790902 2.303541 4.495095 4.693023 5.748398 5.255373 2.509149 1.809042 0.000000 2.134512 5.831394 4.273350 6.079927 6.845784 3.534768 2.602648 6.845643 7.317432 3.724897 2.815586 3.947024 3.244483 3.951395 3.349750 3.986831 5.371694 4.149269 5.132925 1.106785 5.262396 5.639967 6.321587 6.580192 7.950019 8.993334 4.715294 5.022098 4.494067 2.897709 4.152978 4.079397 6.110074 5.711052 0.000000 2.137330 5.913802 5.509518 7.009007 6.275680 2.363094 3.226170 8.203552 7.169682 3.043596 2.844070 3.415151 3.432855 4.275515 4.385418 4.871609 5.422166 5.443227 6.194922 1.100857 6.672580 6.967284 7.822615 6.325404 9.423896 10.456163 3.907812 4.420798 3.099797 3.109595 4.521342 4.366032 6.329177 5.415560 1.808149 0.000000 2.050523 6.533545 5.996037 6.575464 7.219221 3.999780 3.909032 7.781725 8.193500 4.192657 3.395612 4.887672 4.656282 4.355159 4.644989 4.827212 5.717020 5.679709 5.915203 1.101722 6.635532 6.712863 7.812210 7.221554 8.973347 9.810525 4.938532 5.956479 4.736533 4.418563 5.672711 4.050888 6.396379 5.802219 1.804513 1.819467 0.000000 7.199522 7.154199 3.430559 5.470682 9.394712 8.543962 5.615762 3.413383 8.327043 7.934107 6.773369 7.677623 6.282937 6.510821 4.477081 5.011722 7.389844 3.161970 4.517798 7.355967 2.196864 3.076926 1.106887 8.336023 3.180318 4.529636 8.700650 8.271621 9.537698 6.470650 5.883576 7.013413 7.402139 8.438175 6.451440 8.088329 7.882275 0.000000 7.704353 6.540078 3.741055 5.204745 8.816756 8.764040 5.856322 3.061187 7.436169 7.969935 6.973948 7.669631 6.423430 6.507664 4.633771 5.021654 7.032384 3.357066 4.368952 8.110878 2.198428 2.888818 1.102984 7.648846 2.749908 4.243127 8.586624 8.074489 9.682572 6.852200 5.812370 7.161287 6.944258 8.118401 7.320636 8.764246 8.770464 1.790275 0.000000 7.026892 6.444118 2.324721 5.830171 8.544536 7.740494 4.978270 4.184666 7.213424 7.214938 6.323978 6.677639 5.279408 6.270048 4.015650 4.867616 6.994073 2.522749 4.710353 7.163668 2.138213 3.451197 1.102664 7.436017 4.244582 5.755056 7.986756 7.105180 8.674205 5.505004 4.645970 7.007712 7.181378 8.005060 6.264875 7.695839 7.896129 1.773086 1.787979 0.000000 6.539896 5.474093 5.662031 1.986484 7.745015 8.561053 5.827071 1.037202 7.231771 7.337267 6.086710 7.825476 7.055197 4.865148 4.529422 3.712334 5.208111 4.448362 2.294184 7.485620 3.337435 1.991893 4.161907 6.838381 2.158537 2.560848 7.627170 8.415251 9.413674 7.744360 6.930147 5.012868 4.588120 6.231411 7.127206 8.366284 7.859332 4.429598 4.055721 5.164610 0.000000 7.913095 7.426681 5.266370 4.663930 9.786953 9.729048 6.734061 2.115000 8.847058 8.820483 7.534218 8.898615 7.710654 6.784826 5.398152 5.311855 7.455973 4.496963 4.240016 8.400471 3.081923 2.840764 2.695762 8.738168 1.102897 2.179216 9.392139 9.501811 10.695582 8.114368 7.391271 7.085234 7.118768 8.537897 7.685653 9.275973 8.790063 2.371745 2.476523 3.760205 2.964257 0.000000 8.469007 6.967923 5.697692 4.560992 9.315627 10.005208 7.077213 2.129275 8.133680 8.944366 7.824953 8.995075 7.956508 6.904923 5.715316 5.500192 7.214639 4.884770 4.321659 9.159683 3.458919 3.040268 3.160810 8.191703 1.109179 2.177222 9.366851 9.430909 10.895241 8.546163 7.485329 7.337398 6.761312 8.309034 8.537634 9.952564 9.674728 3.407011 2.397092 4.124130 2.792831 1.781260 0.000000 6.477360 2.390645 5.466296 5.718187 3.240438 5.757418 4.769614 6.567155 1.017500 4.689302 5.022055 4.408179 4.633507 4.720401 4.670249 4.720470 3.874795 5.103906 5.214354 7.404140 5.621790 5.688298 6.530936 2.084321 7.597007 8.749643 4.542862 4.000731 6.070214 5.684471 4.098047 5.739529 4.274695 4.332192 7.347134 7.440050 8.381076 7.578421 6.569027 6.428368 6.661109 8.090534 7.298507 0.000000 7.021165 3.212359 6.795067 7.045444 2.602877 5.703068 5.642399 8.214806 1.015905 4.806836 5.608325 4.534662 5.263945 5.530386 5.900157 5.937818 4.507691 6.544479 6.629834 7.922581 7.240041 7.298616 8.201405 2.067661 9.312778 10.423336 4.380871 3.826540 5.705627 6.253414 4.906580 6.464248 5.054711 4.536240 8.052321 7.746426 8.897063 9.229735 8.303436 8.027888 8.226990 9.809110 9.048890 1.768576 0.000000 8.983287 7.700307 7.561124 4.325286 9.948411 11.015695 8.218567 2.737662 9.215381 9.794977 8.562560 10.212935 9.370756 7.331770 6.876844 6.177959 7.542236 6.495683 4.765571 9.867148 5.138754 4.099069 5.324746 8.992576 2.196478 1.105878 10.057173 10.740420 11.871076 10.024356 9.118764 7.431327 6.796384 8.538993 9.436632 10.780306 10.176108 5.364896 4.816638 6.390899 2.480018 3.105301 2.543320 8.533600 10.160758 0.000000 8.482394 8.141790 7.248191 4.462025 10.416570 10.785091 7.942075 2.742346 9.872031 9.703837 8.319184 10.146605 9.178037 7.243444 6.632062 6.032552 7.800162 6.219469 4.714692 9.184193 4.900888 3.968441 5.060994 9.516952 2.192882 1.104385 10.104757 10.821232 11.708700 9.671785 9.055010 7.208707 7.180580 8.789531 8.687872 10.176516 9.356538 4.768227 4.853308 6.160400 2.696574 2.533663 3.102747 9.239554 10.864448 1.791698 0.000000 9.780460 8.885786 7.690854 5.612392 11.214887 11.798858 8.863647 3.421905 10.322908 10.721705 9.430350 10.978804 9.938261 8.391485 7.498666 7.070338 8.810268 6.812071 5.743330 10.452866 5.369426 4.693589 5.091625 10.194920 2.181335 1.103765 11.129653 11.540404 12.720949 10.449673 9.626537 8.534377 8.195019 9.854734 9.863621 11.385031 10.741740 4.842874 4.548180 6.130106 3.638842 2.519743 2.501034 9.563112 11.270536 1.784839 1.789371 0.000000 0.3166430 0.1402996 0.1258651 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= 293 293 293 294 294 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17257 LenP2D= 53623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1253.97900139217 -1254.13023769039 -0.151236298220 -1254.21309761697 -0.082859926585 -1253.62329523143 0.589802385548 -1254.43156896423 -0.808273732802 -1254.47476419652 -0.043195232288 -1254.48114406987 -0.006379873349 -1254.48256272174 -0.001418651878 -1254.48292007589 -0.000357354149 -1254.48294976154 -0.000029685647 -1254.48295485629 -0.000005094751 -1254.48311983602 -0.000164979733 -1254.48312429215 -0.000004456127 -1254.48312025622 0.000004035925 -1254.48312466162 -0.000004405397 -1254.48312484643 -0.000000184812 -1254.48312485152 -0.000000005086 -1254.48312485232 -0.000000000799 -1254.48312485295 -0.000000000637 -1254.48312485303 -0.000000000075 -1254.48312485301 0.000000000022 -1254.48312485 21 1.249852003424e+03 -8.027613800633e+03 2.975824602375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -6.69489398e-01 -6.04536933e-01 -8.79285700e-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 8 8 8 8 8 7 7 7 7 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 -0.001939989 -0.000017853 0.019533850 -0.009979600 0.001823288 -0.006545410 0.022442915 0.056813523 -0.066523511 -0.021422608 -0.069256557 0.052663358 0.057430452 -0.013431010 0.015982262 0.001983880 0.016794958 0.006945360 -0.002226582 -0.009452115 -0.015777899 -0.012938969 0.006100220 -0.006017171 0.001568366 -0.006697151 0.003239040 -0.006454250 -0.010116294 -0.004894327 -0.010136174 -0.000701991 -0.003904129 -0.006062739 -0.003351750 -0.000224537 0.001872961 0.011110985 -0.003114852 -0.000549589 -0.000386130 0.008865084 -0.003805420 0.007087196 0.005934047 -0.003313805 -0.007515880 0.005710694 -0.011723283 -0.012117445 0.009292758 -0.010548719 -0.056639192 0.070556532 0.016266362 0.068082340 -0.053149297 0.002662635 0.000333047 0.009393335 0.002942195 0.012435038 -0.011460971 0.007603615 -0.014108441 0.017037655 -0.005787112 0.009939723 -0.013739650 -0.042221873 0.006402188 -0.031792315 0.003229827 0.002623599 -0.002777646 -0.004990812 -0.000071692 0.001802038 0.002561300 0.005448501 -0.005867454 0.004257603 -0.004800270 0.000094406 0.006745847 -0.006406668 -0.002104987 0.001671478 -0.005907783 -0.002831095 0.000997409 -0.002229684 0.008372473 0.006028193 -0.001265078 -0.012957772 0.006374712 0.006540353 0.005254851 -0.001026747 -0.000573351 0.000363251 0.000366803 0.005966279 -0.004145909 0.005567254 0.005634495 -0.000554226 0.002814390 0.007524112 0.003319693 -0.003674715 0.003038530 -0.000802668 -0.004934683 -0.001274632 -0.002775125 0.002651941 -0.002277280 0.002698960 0.008170752 0.001032931 -0.000658394 -0.001434347 -0.009861609 0.000949367 -0.001808290 0.001584148 0.005857822 -0.007955982 0.003649387 0.001614364 0.008200457 0.000145845 -0.003108646 0.001269549 -0.005596802 -0.001529679 0.002291616 0.002086538 0.004142339 -0.003036222 0.001859436 -0.002365873 0.070556532 0.017494430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.51810087109 -1254.51811436153 -0.000013490435 -1254.51811386037 0.000000501157 -1254.51811434910 -0.000000488730 -1254.51811443655 -0.000000087450 -1254.51811445200 -0.000000015450 -1254.51811445450 -0.000000002498 -1254.51811445493 -0.000000000434 -1254.51811445495 -0.000000000019 -1254.51811445494 0.000000000011 -1254.51811445 10 1.248736715551e+03 -7.968167553758e+03 2.946627478615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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 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 -18.803687 -18.760184 -18.753564 -18.744309 -18.736109 -14.042867 -14.035849 -14.031821 -14.011718 -10.057689 -10.001988 -9.979384 -9.975227 -9.963188 -9.959847 -9.955649 -9.950191 -9.947845 -9.943307 -9.942669 -9.923462 -9.917299 -9.905771 -9.904554 -9.904093 -9.882617 -1.011525 -0.948965 -0.936598 -0.931605 -0.925002 -0.897416 -0.872402 -0.866820 -0.846305 -0.762269 -0.736450 -0.710718 -0.694249 -0.674476 -0.657132 -0.625217 -0.610662 -0.607999 -0.586929 -0.580994 -0.559524 -0.552468 -0.535912 -0.515467 -0.508063 -0.498907 -0.492971 -0.473346 -0.469551 -0.462614 -0.449579 -0.431988 -0.426856 -0.422034 -0.412848 -0.412204 -0.400540 -0.395676 -0.388577 -0.384838 -0.375730 -0.372207 -0.366741 -0.365945 -0.358104 -0.356830 -0.352573 -0.346353 -0.344693 -0.342082 -0.339022 -0.333182 -0.325501 -0.323872 -0.309861 -0.307442 -0.298145 -0.296598 -0.284392 -0.271578 -0.264610 -0.252850 -0.246057 -0.238413 -0.226844 -0.210476 -0.197031 -0.195830 -0.191544 -0.171985 -0.121403 -0.016802 -0.014539 -0.005007 0.024992 0.030162 0.043382 0.069126 0.069883 0.072513 0.077226 0.082093 0.087113 0.088883 0.094286 0.102629 0.104990 0.111015 0.114164 0.116476 0.119486 0.129278 0.133197 0.138201 0.142439 0.144668 0.147539 0.153847 0.157467 0.161290 0.164946 0.171680 0.175017 0.181980 0.182380 0.189718 0.196549 0.200093 0.202504 0.205926 0.214987 0.218268 0.219526 0.224598 0.232667 0.242054 0.246093 0.250495 0.254967 0.259789 0.260892 0.263482 0.268680 0.273514 0.275818 0.277879 0.286586 0.291048 0.296454 0.303897 0.305756 0.309611 0.314824 0.319805 0.328843 0.334102 0.339330 0.341949 0.347331 0.353150 0.364955 0.370749 0.376668 0.381995 0.386386 0.395757 0.401098 0.408983 0.417540 0.421652 0.429497 0.436939 0.442241 0.444161 0.450913 0.456488 0.458352 0.463044 0.476367 0.484965 0.488656 0.492726 0.499104 0.503901 0.519169 0.530621 0.533811 0.548087 0.556106 0.562840 0.567554 0.585519 0.591357 0.595824 0.602123 0.610507 0.614758 0.644532 0.657612 0.670204 0.688880 0.705866 0.712284 0.718074 0.742258 0.759275 0.766724 0.782451 0.793016 0.795370 0.807495 0.827518 0.838374 0.845443 0.858380 0.866963 0.875522 0.885354 0.889517 0.900579 0.909474 0.916604 0.923653 0.935964 0.944711 0.962520 0.965209 0.970707 0.984230 0.996080 1.003471 1.009490 1.029867 1.045977 1.049503 1.062846 1.066500 1.071295 1.083600 1.086430 1.092401 1.103219 1.114907 1.128503 1.145151 1.153455 1.156072 1.167372 1.169266 1.172362 1.187159 1.197281 1.213201 1.227090 1.238346 1.253403 1.280498 1.298486 1.326285 1.336928 1.371824 1.376443 1.395953 1.483094 1.486816 1.538690 1.624487 1.681258 1.710551 1.755817 1.778593 1.808978 22.314045 22.354571 22.468432 22.508948 22.528293 22.554033 22.570008 22.600047 22.608829 22.614870 22.622247 22.640906 22.650460 22.655835 22.708784 22.750873 22.805651 31.436010 31.486682 31.515921 31.587257 41.515349 41.541733 41.561696 41.584695 41.587890 29.116176 29.116945 29.117645 29.117602 29.117510 22.044418 22.046052 22.045042 22.048019 15.960212 15.960512 15.954344 15.954882 15.954946 15.951851 15.957979 15.956783 15.959237 15.957549 15.954804 15.955318 15.957941 15.954697 15.950680 15.956746 15.955901 2.420230 2.057007 2.468926 2.768490 2.553451 2.039403 1.959235 2.008999 2.080443 1.630692 1.581990 1.615325 1.552115 1.627319 1.713147 1.532523 1.783702 1.611361 1.725603 1.514397 1.559417 1.654082 1.491545 1.532280 1.543095 1.415001 1.443852 1.531209 1.461551 1.623881 1.431263 1.094000 1.464441 1.284261 1.455357 1.573226 1.746656 1.574460 1.601244 1.211631 1.370037 1.580840 1.296035 1.277263 1.280582 2.055527 1.444299 1.389280 1.441302 1.490667 1.412843 1.310588 1.490235 1.608676 1.531432 1.650844 1.721484 1.756286 1.453907 1.842723 2.081350 2.302619 1.958549 2.408325 1.965354 2.330887 1.992214 2.111838 2.159997 1.691773 2.017121 1.808175 2.243338 2.052662 1.872120 1.781894 1.524428 1.408285 1.643104 1.762898 1.621796 1.413542 1.304792 1.535411 1.811973 1.508638 1.503153 1.404637 1.596364 1.244304 1.784427 1.638541 1.517845 1.598675 1.638756 1.448068 1.340894 1.420112 1.439657 1.649449 1.216986 1.476108 1.396030 1.543196 1.305086 1.642440 1.419364 1.233084 1.496920 1.454836 1.581898 1.752133 1.576473 1.678679 1.585193 1.158869 1.851000 1.564174 1.862426 1.851011 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13240 0.85932 0.94361 0.92307 1.32741 1.01394 1.06741 0.44687 0.22787 0.32494 1.13236 0.85936 0.94481 0.89823 1.14980 1.24573 1.03080 0.33322 0.45602 0.24400 1.13253 0.85916 0.97213 0.87693 1.29743 1.01655 1.04669 0.41389 0.31251 0.32089 1.13252 0.85919 0.96860 0.88374 1.27799 1.03769 1.05135 0.41992 0.29548 0.34371 1.13251 0.85921 0.97049 0.85736 1.06744 1.09333 1.22580 0.29304 0.39970 0.40356 1.15988 0.83027 0.87839 0.91382 0.89610 1.05440 0.94850 0.09840 0.36697 0.24298 1.15926 0.83084 0.82283 0.76944 0.95965 1.11130 0.98093 0.08290 0.34616 0.15249 1.15913 0.83113 0.82070 0.74884 0.95554 1.06705 1.08676 0.06799 0.30401 0.34701 1.15907 0.83137 0.82259 0.71509 1.03270 1.17047 0.95351 0.26308 0.49356 0.18020 1.17429 0.81401 0.74166 0.62016 0.85020 0.89950 0.87100 0.12024 0.15852 0.04802 1.17458 0.81375 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0.90872 0.21933 0.20124 0.23619 1.17457 0.81434 0.80513 0.12658 0.82216 0.78006 0.85074 0.10705 0.14440 0.06216 1.17430 0.81434 0.73433 0.61298 0.77490 0.94641 0.91676 0.03953 0.17119 0.13443 1.17422 0.81435 0.72276 0.70372 0.89565 0.91776 0.90167 0.18313 0.20694 0.18919 0.50984 0.18269 0.51333 0.22256 0.50270 0.23230 0.51031 0.23656 0.50892 0.24183 0.50425 0.19844 0.51060 0.22657 0.50818 0.24681 0.51231 0.26632 0.50782 0.22509 0.51431 0.26634 0.50970 0.26506 0.51378 0.26679 0.50460 0.20935 0.47450 0.17569 0.51572 0.24696 0.51399 0.26388 0.48604 0.17213 0.48796 0.17228 0.50939 0.26869 0.50850 0.25802 0.50881 0.26435 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 O O O O O N N N N 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 -0.266831 -0.294325 -0.248727 -0.270181 -0.302432 -0.389717 -0.215798 -0.388165 -0.621641 -0.297597 0.283690 -0.198747 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AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000281822 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H22N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.20569999999975 0 1 AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1359.inp" -scrdir="/scratch/" chk=000281822-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 000281822 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000084 0.065880 0.009327 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.571400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.2852131052 304 712 304 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508531 0.000000 5.117382 5.172465 0.000000 5.014513 3.993613 5.516320 0.000000 5.305836 2.367545 6.976372 6.090570 0.000000 3.041683 4.640234 5.477077 7.069958 4.432826 0.000000 2.475141 3.480799 2.903977 4.694013 4.842668 3.000996 0.000000 6.550703 5.599643 4.912288 2.607828 7.943626 8.422016 5.539121 0.000000 6.271227 2.265117 6.006565 6.050426 2.346164 5.310960 4.839237 7.221356 0.000000 2.537489 3.205595 5.134846 5.738413 3.266236 1.528121 2.383082 7.305473 4.250040 0.000000 1.465729 3.174410 4.381900 4.544606 4.128145 2.573990 1.512956 6.051444 4.836594 1.534530 0.000000 3.549894 3.686686 4.497740 6.486621 3.828254 1.520712 2.369047 7.608442 4.088650 1.518067 2.484003 0.000000 3.502183 3.991345 3.022000 6.015950 4.896302 2.542618 1.487743 6.673277 4.648636 2.488627 2.519663 1.536388 0.000000 2.369358 2.491631 4.774395 3.123599 3.976219 4.030103 2.434462 5.029642 4.634100 2.682186 1.573658 3.709054 3.676114 0.000000 3.205792 3.397332 2.405423 3.647581 5.308650 4.344545 1.374375 4.178645 4.975363 3.493315 2.359012 3.573768 2.576709 2.391375 0.000000 3.140929 2.934177 3.688518 2.405932 4.980164 4.851104 2.288294 3.671449 4.954912 3.678584 2.399453 4.238014 3.646703 1.523723 1.391039 0.000000 3.678179 1.488743 5.659680 3.386611 2.834313 4.582596 3.502933 5.514300 3.649069 3.058234 2.671846 4.070530 4.403300 1.538687 3.442834 2.544236 0.000000 4.558029 4.419497 1.289933 4.231634 6.457810 5.474547 2.545002 3.784099 5.643855 4.814750 3.811903 4.543406 3.238267 3.832999 1.500106 2.550404 4.734725 0.000000 4.384209 3.633485 4.230792 1.291106 5.869806 6.270189 3.622729 2.373043 5.615018 5.056373 3.799976 5.592740 4.920409 2.659447 2.441606 1.421679 3.279100 2.946154 0.000000 1.478982 5.697944 5.129514 6.188395 6.411864 3.071332 2.906358 7.343752 7.231428 3.271039 2.525984 3.826357 3.560195 3.726949 3.812588 4.174217 5.063005 4.882037 5.399532 0.000000 5.511462 4.967831 2.425514 3.725545 7.227139 6.802779 3.817568 2.503805 6.292134 5.979008 4.852729 5.870869 4.657298 4.446432 2.525238 2.945480 5.216190 1.457732 2.590441 5.975808 0.000000 5.429184 4.663514 3.670883 2.441758 6.999639 7.124392 4.201380 1.367946 6.298983 6.075696 4.840641 6.292765 5.311450 4.007087 2.831261 2.530728 4.654509 2.470078 1.548857 6.167715 1.407047 0.000000 6.882774 6.284630 2.847080 5.039404 8.520995 7.984369 5.061791 3.152644 7.315013 7.298349 6.250378 6.983228 5.648067 5.954877 3.893973 4.463771 6.680365 2.519745 4.025496 7.164966 1.521556 2.602760 0.000000 5.241165 1.404264 6.035578 5.363437 1.259361 4.593069 4.273093 6.954213 1.377687 3.325192 3.889290 3.634226 4.366229 3.588104 4.509772 4.249673 2.471522 5.497098 5.035307 6.340277 6.185176 6.010301 7.414340 0.000000 7.887225 6.920879 5.588270 4.027926 9.282054 9.701772 6.749271 1.471141 8.349945 8.654788 7.410845 8.829418 7.775817 6.472850 5.377345 5.066106 6.950441 4.663768 3.828464 8.556766 3.220900 2.585736 3.164471 8.231917 0.000000 8.779532 7.909946 7.051768 4.520386 10.223125 10.849610 7.957694 2.464385 9.456499 9.733322 8.433968 10.069967 9.095405 7.343586 6.600739 6.066858 7.758845 6.062560 4.710960 9.520980 4.657750 3.792886 4.669346 9.241978 1.539243 0.000000 3.208058 2.988101 6.021607 5.894181 2.409811 2.266331 3.320949 7.717407 3.917225 1.092658 2.280645 2.284487 3.457110 2.916941 4.240657 4.146964 2.774798 5.599655 5.414687 4.139444 6.644393 6.577310 8.010064 2.811856 9.111049 10.111350 0.000000 4.590110 3.821366 5.037824 7.107247 3.568492 2.272140 3.293913 8.194940 3.587598 2.287680 3.441176 1.093765 2.283779 4.460625 4.342088 4.980063 4.496088 5.171845 6.253370 4.905559 6.455732 6.907132 7.484510 3.402205 9.380306 10.653470 2.655498 0.000000 3.860490 5.090906 6.419824 7.842389 4.373835 1.038495 3.983080 9.321529 5.479931 2.117199 3.427018 2.130332 3.420536 4.755250 5.298497 5.718160 5.068406 6.438305 7.123247 3.922541 7.756374 8.042051 8.940028 4.772476 10.624047 11.757559 2.407317 2.447976 0.000000 3.763027 5.078095 3.186533 6.802014 5.876350 2.708157 2.148936 7.291994 5.699959 3.169714 3.163574 2.192370 1.103610 4.482962 3.233152 4.405593 5.379614 3.678615 5.659223 3.364197 5.134490 5.926063 5.973337 5.433268 8.314800 9.648642 4.210273 2.925179 3.584264 0.000000 4.456024 3.986628 2.548989 6.105661 5.080889 3.505039 2.128806 6.456923 4.301946 3.307700 3.337026 2.214002 1.101099 4.183251 2.719623 3.877100 4.714050 2.955135 4.964245 4.590828 4.315496 5.120255 5.131966 4.337488 7.447055 8.846769 4.126579 2.529397 4.268170 1.788143 0.000000 2.254336 3.416750 5.588035 3.175034 4.632831 4.534020 3.240357 5.319544 5.598070 3.304780 2.159799 4.529567 4.548340 1.105370 3.198944 2.191446 2.134516 4.598929 3.019727 3.691571 5.076125 4.460976 6.590295 4.445918 6.771478 7.458177 3.443668 5.344354 5.212416 5.221454 5.169708 0.000000 4.421986 2.081218 6.161359 2.740008 3.557524 5.664954 4.316764 5.065206 4.179459 4.146950 3.586037 5.137440 5.336219 2.160412 3.951911 2.793505 1.102591 5.095853 3.030215 5.846823 5.275108 4.452214 6.718324 3.133871 6.488120 7.131240 3.846396 5.543617 6.160719 6.310760 5.555120 2.448956 0.000000 3.817076 2.120487 6.515662 4.340499 2.327660 4.407077 4.082574 6.587591 3.851524 2.936261 2.962963 4.144746 4.818773 2.209522 4.313086 3.513537 1.104256 5.682502 4.329094 5.204318 6.271381 5.738327 7.739101 2.498178 8.032510 8.790902 2.303540 4.495095 4.693024 5.748399 5.255374 2.509149 1.809042 0.000000 2.134512 5.831394 4.273350 6.079927 6.845783 3.534768 2.602649 6.845644 7.317432 3.724897 2.815586 3.947024 3.244483 3.951395 3.349750 3.986831 5.371693 4.149270 5.132926 1.106785 5.262396 5.639967 6.321587 6.580192 7.950019 8.993334 4.715294 5.022097 4.494067 2.897709 4.152978 4.079397 6.110074 5.711052 0.000000 2.137330 5.913802 5.509517 7.009007 6.275680 2.363094 3.226170 8.203552 7.169682 3.043596 2.844070 3.415151 3.432855 4.275515 4.385418 4.871609 5.422165 5.443227 6.194922 1.100857 6.672579 6.967284 7.822614 6.325403 9.423895 10.456162 3.907812 4.420797 3.099797 3.109595 4.521341 4.366032 6.329176 5.415560 1.808149 0.000000 2.050524 6.533546 5.996038 6.575466 7.219221 3.999780 3.909033 7.781726 8.193500 4.192658 3.395613 4.887673 4.656282 4.355160 4.644990 4.827212 5.717021 5.679710 5.915205 1.101722 6.635533 6.712864 7.812211 7.221554 8.973347 9.810526 4.938533 5.956479 4.736534 4.418563 5.672711 4.050889 6.396380 5.802219 1.804514 1.819467 0.000000 7.199522 7.154199 3.430559 5.470682 9.394711 8.543961 5.615762 3.413383 8.327042 7.934107 6.773369 7.677623 6.282937 6.510821 4.477081 5.011722 7.389844 3.161969 4.517797 7.355967 2.196864 3.076926 1.106886 8.336023 3.180318 4.529635 8.700650 8.271621 9.537699 6.470650 5.883575 7.013413 7.402139 8.438175 6.451440 8.088328 7.882276 0.000000 7.704353 6.540078 3.741055 5.204746 8.816755 8.764040 5.856321 3.061187 7.436169 7.969935 6.973947 7.669630 6.423430 6.507664 4.633771 5.021654 7.032384 3.357065 4.368952 8.110878 2.198427 2.888819 1.102984 7.648846 2.749908 4.243127 8.586624 8.074489 9.682572 6.852199 5.812370 7.161287 6.944258 8.118401 7.320636 8.764245 8.770464 1.790274 0.000000 7.026892 6.444118 2.324721 5.830171 8.544536 7.740494 4.978270 4.184666 7.213424 7.214938 6.323977 6.677638 5.279408 6.270048 4.015649 4.867616 6.994073 2.522749 4.710352 7.163668 2.138213 3.451198 1.102663 7.436016 4.244582 5.755055 7.986756 7.105180 8.674205 5.505004 4.645970 7.007712 7.181378 8.005061 6.264876 7.695839 7.896130 1.773086 1.787978 0.000000 6.539896 5.474094 5.662031 1.986485 7.745015 8.561053 5.827071 1.037202 7.231771 7.337267 6.086710 7.825477 7.055198 4.865148 4.529423 3.712334 5.208112 4.448362 2.294184 7.485621 3.337435 1.991893 4.161907 6.838381 2.158537 2.560848 7.627170 8.415251 9.413675 7.744360 6.930147 5.012869 4.588121 6.231412 7.127206 8.366283 7.859332 4.429597 4.055721 5.164609 0.000000 7.913094 7.426681 5.266370 4.663929 9.786952 9.729048 6.734061 2.115000 8.847058 8.820483 7.534217 8.898615 7.710654 6.784826 5.398152 5.311855 7.455973 4.496962 4.240015 8.400471 3.081923 2.840764 2.695762 8.738168 1.102897 2.179216 9.392139 9.501811 10.695582 8.114367 7.391271 7.085233 7.118768 8.537897 7.685653 9.275972 8.790064 2.371745 2.476523 3.760205 2.964257 0.000000 8.469007 6.967923 5.697692 4.560993 9.315627 10.005208 7.077214 2.129275 8.133680 8.944367 7.824953 8.995075 7.956508 6.904924 5.715317 5.500192 7.214639 4.884770 4.321658 9.159684 3.458919 3.040269 3.160810 8.191703 1.109179 2.177222 9.366851 9.430909 10.895242 8.546163 7.485329 7.337398 6.761313 8.309034 8.537634 9.952564 9.674730 3.407011 2.397092 4.124129 2.792832 1.781261 0.000000 6.477360 2.390644 5.466296 5.718187 3.240438 5.757418 4.769613 6.567155 1.017500 4.689301 5.022055 4.408178 4.633507 4.720400 4.670248 4.720470 3.874794 5.103905 5.214353 7.404140 5.621789 5.688297 6.530935 2.084321 7.597006 8.749642 4.542862 4.000731 6.070213 5.684471 4.098047 5.739528 4.274694 4.332191 7.347134 7.440049 8.381076 7.578421 6.569027 6.428367 6.661109 8.090534 7.298507 0.000000 7.021165 3.212359 6.795067 7.045444 2.602877 5.703067 5.642398 8.214806 1.015905 4.806836 5.608325 4.534661 5.263945 5.530386 5.900157 5.937819 4.507691 6.544480 6.629833 7.922581 7.240041 7.298616 8.201405 2.067661 9.312777 10.423336 4.380871 3.826540 5.705627 6.253413 4.906580 6.464248 5.054710 4.536240 8.052321 7.746426 8.897064 9.229735 8.303435 8.027888 8.226991 9.809109 9.048890 1.768576 0.000000 8.983287 7.700307 7.561125 4.325285 9.948411 11.015695 8.218567 2.737662 9.215381 9.794977 8.562560 10.212935 9.370757 7.331770 6.876845 6.177959 7.542236 6.495683 4.765571 9.867149 5.138754 4.099069 5.324747 8.992576 2.196478 1.105879 10.057173 10.740420 11.871076 10.024356 9.118765 7.431326 6.796384 8.538993 9.436632 10.780306 10.176109 5.364896 4.816639 6.390899 2.480018 3.105302 2.543321 8.533599 10.160758 0.000000 8.482393 8.141790 7.248191 4.462025 10.416570 10.785091 7.942075 2.742345 9.872030 9.703837 8.319183 10.146604 9.178036 7.243443 6.632062 6.032551 7.800162 6.219468 4.714692 9.184193 4.900888 3.968441 5.060993 9.516951 2.192882 1.104386 10.104756 10.821231 11.708700 9.671784 9.055010 7.208706 7.180581 8.789530 8.687872 10.176515 9.356539 4.768227 4.853309 6.160400 2.696573 2.533663 3.102748 9.239553 10.864448 1.791699 0.000000 9.780460 8.885786 7.690854 5.612392 11.214887 11.798858 8.863648 3.421905 10.322909 10.721706 9.430350 10.978804 9.938262 8.391486 7.498667 7.070338 8.810269 6.812071 5.743330 10.452866 5.369426 4.693589 5.091626 10.194920 2.181335 1.103765 11.129653 11.540405 12.720949 10.449673 9.626538 8.534378 8.195020 9.854735 9.863621 11.385031 10.741741 4.842874 4.548180 6.130106 3.638842 2.519743 2.501034 9.563113 11.270537 1.784840 1.789372 0.000000 C17H22N4O5 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 0 340.20569999999975 AuxInfo=1/0/N:26,23,20,25,13,17,21,14,12,16,22,15,18,19,10,24,11,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s1s7s10;s6s10;s7s12;s11;s7;s14s15;s2s14;s3s15;s4s16;s1;s18;s8s19s21;s21;s2s5s9;s8;s25;s10;s12;s6;s13;s13;s14;s17;s17;s20;s20;s20;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3166430 0.1402996 0.1258651 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= 20100 NPrTT= 102990 LenC2= 17257 LenP2D= 53623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1254.00351655079 -1254.13169145669 -0.128174905903 -1254.19101066458 -0.059319207887 -1253.59464137365 0.596369290927 -1254.47739274374 -0.882751370089 -1254.49986107267 -0.022468328923 -1254.51168612428 -0.011825051612 -1254.51698936003 -0.005303235754 -1254.51778259255 -0.000793232516 -1254.51784760799 -0.000065015442 -1254.51787331048 -0.000025702488 -1254.51807143683 -0.000198126349 -1254.51807538515 -0.000003948323 -1254.51806881332 0.000006571828 -1254.51807573175 -0.000006918432 -1254.51807614091 -0.000000409158 -1254.51807616924 -0.000000028330 -1254.51807617122 -0.000000001974 -1254.51807617178 -0.000000000568 -1254.51807617180 -0.000000000017 -1254.51807617185 -0.000000000047 -1254.51807617 21 1.248737023958e+03 -7.968168297132e+03 2.946627983897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.01D+03 1.86D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 5.41D+02 3.26D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.08D+00 1.05D-01. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.67D-04 2.55D-03. 106 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.07D-08 2.21D-05. 10 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 7.44D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.11D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 695 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.576 -36.645 199.820 13.295 -25.896 203.153 601.774 -200.389 473.798 131.535 -195.343 485.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9600.300S 2018-04-25T13:57:06.000+02:00 -18.80369 -18.76019 -18.75356 -18.74430 -18.73611 -14.04286 -14.03585 -14.03180 -14.01174 -10.05769 -10.00199 -9.97938 -9.97522 -9.96316 -9.95985 -9.95564 -9.95019 -9.94784 -9.94330 -9.94267 -9.92345 -9.91730 -9.90574 -9.90455 -9.90409 -9.88260 -1.01153 -0.94896 -0.93659 -0.93160 -0.92500 -0.89742 -0.87240 -0.86681 -0.84631 -0.76226 -0.73644 -0.71071 -0.69424 -0.67447 -0.65713 -0.62521 -0.61066 -0.60800 -0.58693 -0.58099 -0.55952 -0.55246 -0.53591 -0.51547 -0.50806 -0.49891 -0.49297 -0.47334 -0.46955 -0.46261 -0.44957 -0.43198 -0.42685 -0.42203 -0.41285 -0.41220 -0.40053 -0.39567 -0.38857 -0.38483 -0.37573 -0.37220 -0.36674 -0.36594 -0.35810 -0.35683 -0.35257 -0.34635 -0.34469 -0.34208 -0.33902 -0.33318 -0.32550 -0.32387 -0.30986 -0.30745 -0.29814 -0.29660 -0.28439 -0.27158 -0.26461 -0.25285 -0.24606 -0.23841 -0.22685 -0.21047 -0.19703 -0.19583 -0.19155 -0.17198 -0.12140 -0.01680 -0.01454 -0.00500 0.02498 0.03018 0.04338 0.06914 0.06989 0.07252 0.07722 0.08209 0.08712 0.08889 0.09428 0.10263 0.10499 0.11102 0.11418 0.11649 0.11949 0.12929 0.13320 0.13821 0.14244 0.14468 0.14751 0.15385 0.15746 0.16130 0.16495 0.17169 0.17502 0.18198 0.18235 0.18972 0.19654 0.20013 0.20251 0.20593 0.21500 0.21828 0.21952 0.22458 0.23271 0.24213 0.24611 0.25048 0.25496 0.25980 0.26090 0.26348 0.26869 0.27353 0.27584 0.27787 0.28657 0.29106 0.29647 0.30389 0.30578 0.30963 0.31485 0.31983 0.32886 0.33409 0.33931 0.34193 0.34736 0.35314 0.36495 0.37076 0.37667 0.38204 0.38638 0.39573 0.40110 0.40898 0.41754 0.42168 0.42952 0.43695 0.44221 0.44417 0.45090 0.45649 0.45835 0.46307 0.47638 0.48498 0.48865 0.49273 0.49909 0.50387 0.51920 0.53062 0.53383 0.54810 0.55610 0.56290 0.56755 0.58554 0.59140 0.59583 0.60217 0.61051 0.61477 0.64457 0.65762 0.67018 0.68891 0.70585 0.71228 0.71807 0.74224 0.75925 0.76673 0.78243 0.79302 0.79538 0.80751 0.82752 0.83838 0.84544 0.85836 0.86701 0.87554 0.88535 0.88955 0.90058 0.90949 0.91661 0.92369 0.93600 0.94472 0.96251 0.96520 0.97070 0.98423 0.99611 1.00348 1.00949 1.02986 1.04597 1.04950 1.06284 1.06652 1.07130 1.08361 1.08643 1.09241 1.10323 1.11490 1.12850 1.14514 1.15348 1.15606 1.16740 1.16929 1.17235 1.18716 1.19726 1.21322 1.22710 1.23840 1.25338 1.28050 1.29847 1.32628 1.33693 1.37183 1.37645 1.39598 1.48312 1.48684 1.53869 1.62448 1.68131 1.71054 1.75580 1.77859 1.80896 22.31406 22.35458 22.46844 22.50895 22.52830 22.55404 22.57002 22.60006 22.60884 22.61487 22.62226 22.64092 22.65047 22.65584 22.70879 22.75090 22.80566 31.43601 31.48666 31.51594 31.58726 41.51535 41.54173 41.56170 41.58469 41.58789 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 O O O O O N N N N 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 -0.266757 -0.294310 -0.248670 -0.270199 -0.302439 -0.389754 -0.215365 -0.388252 -0.621696 -0.297501 0.283216 -0.198715 -0.388205 -0.265040 0.150068 0.254409 -0.355725 -0.089649 -0.248798 -0.529296 0.272508 0.202420 -0.832140 0.312903 -0.319159 -0.709425 0.307434 0.264064 0.265042 0.253120 0.249199 0.297271 0.262857 0.244952 0.221423 0.267112 0.219377 0.225186 0.219383 0.286067 0.349797 0.237299 0.222130 0.341832 0.339770 0.221932 0.233477 0.226847 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 O O O O O N N N N C C C C C C C C C C C C C C C C C -0.266757 -0.294310 -0.248670 -0.270199 -0.302439 -0.124712 -0.215365 -0.038455 0.059906 0.009933 0.283216 0.065349 0.114114 0.032232 0.150068 0.254409 0.152083 -0.089649 -0.248798 0.178616 0.272508 0.202420 -0.101504 0.312903 0.140270 -0.027169 0.00000 -5.21374344e-01 6.46762368e-01 1.23460817e+00 3.13575696e+02 -3.66451783e+01 1.99820342e+02 1.32945570e+01 -2.58964818e+01 2.03153271e+02 -8.4826 -6.3184 -1.5899 0.0005 0.0005 0.0006 18.6696 32.6877 39.1393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5586 32.6705 39.1218 53.8570 68.5221 71.9632 76.6651 91.6990 101.7999 106.0119 116.4057 138.4409 144.7202 151.9665 166.6690 184.4763 193.2289 199.6149 212.4602 248.0638 257.0803 262.4595 294.5863 302.0097 306.7156 340.0207 346.0793 364.6075 382.6067 411.6930 423.8859 443.9395 449.0678 472.9282 501.2546 503.7104 526.1456 539.9491 549.3069 577.0110 604.8530 611.4776 630.2155 690.4424 698.0552 709.7077 738.1851 743.8000 754.6178 770.5961 785.7556 798.1170 798.9733 804.3897 815.6088 859.5077 874.0862 896.9180 929.0599 939.2206 947.7593 949.7619 979.2125 997.9604 1007.3378 1023.1708 1038.1232 1038.6292 1053.1448 1058.3005 1070.7106 1085.6801 1100.8482 1113.6789 1116.6368 1127.2832 1138.7299 1154.1660 1157.5273 1174.8023 1182.4382 1195.3371 1201.4739 1207.6822 1262.9188 1268.2875 1274.5295 1289.5704 1303.6250 1307.5156 1315.4726 1341.0433 1354.9991 1370.8825 1384.0616 1390.4722 1391.6142 1398.2613 1416.0261 1444.4444 1450.1057 1464.3229 1472.2238 1472.6160 1475.0397 1480.0191 1485.7239 1491.8610 1495.4597 1501.7822 1511.3189 1564.7543 1585.5003 1594.4865 1611.1459 1675.3534 2964.5154 2977.5177 2978.5995 2987.7166 3021.6999 3028.1639 3034.5170 3054.4475 3064.0009 3083.3451 3088.1834 3094.0438 3096.5250 3097.2758 3099.8732 3121.8564 3145.5876 3159.9916 3311.2963 3345.7110 3554.4313 3713.2134 3.9131 5.9601 4.6446 4.4149 2.2832 4.7005 5.0276 3.9209 3.1564 4.6539 1.9273 4.0564 3.4420 3.0580 2.8151 1.0502 3.3776 6.0195 5.0728 5.0300 1.3106 4.2981 3.5619 3.4855 4.0343 3.6769 3.9526 3.6525 3.3530 6.4947 4.7398 4.6706 4.5890 7.2604 1.1719 4.5624 1.2121 3.8186 5.2690 5.5013 6.6071 4.4663 5.4053 4.8258 10.8673 5.4162 8.5544 5.2145 4.7777 1.4197 2.7311 3.4157 4.4638 1.2909 4.5955 2.1841 1.5302 2.6244 3.0439 3.5835 2.7191 2.2748 2.7627 2.2858 4.5792 3.7671 1.5436 2.1363 2.3645 2.0613 3.0352 1.5568 2.8314 1.3899 1.6743 1.6527 1.5223 2.2542 1.8509 1.9701 1.8727 1.4327 1.5677 1.4864 1.1611 1.3353 1.6593 2.5100 2.4895 1.5123 2.8841 1.7638 1.8220 2.3885 2.3063 1.5933 1.5346 1.2441 1.1437 1.8425 1.4773 1.1331 1.1614 1.1163 1.0693 1.0954 1.9058 1.2466 1.0534 1.5125 1.9617 6.9574 1.2318 5.4758 8.4427 6.5942 1.0647 1.0324 1.0438 1.0365 1.0627 1.0621 1.0780 1.0921 1.0944 1.0983 1.0995 1.0987 1.1080 1.0999 1.1026 1.1056 1.0904 1.0954 1.0748 1.0772 1.0446 1.1057 0.0008 0.0037 0.0042 0.0075 0.0063 0.0143 0.0174 0.0194 0.0193 0.0308 0.0154 0.0458 0.0425 0.0416 0.0461 0.0211 0.0743 0.1413 0.1349 0.1824 0.0510 0.1744 0.1821 0.1873 0.2236 0.2505 0.2789 0.2861 0.2892 0.6486 0.5018 0.5423 0.5452 0.9568 0.1735 0.6820 0.1977 0.6559 0.9367 1.0792 1.4242 0.9839 1.2649 1.3554 3.1200 1.6073 2.7464 1.6997 1.6030 0.4967 0.9935 1.2819 1.6789 0.4921 1.8011 0.9507 0.6888 1.2439 1.5480 1.8625 1.4390 1.2090 1.5608 1.3413 2.7377 2.3235 0.9801 1.3578 1.5451 1.3602 2.0501 1.0811 2.0217 1.0156 1.2300 1.2374 1.1630 1.7692 1.4611 1.6020 1.5427 1.2061 1.3333 1.2773 1.0911 1.2655 1.5881 2.4594 2.4927 1.5233 2.9405 1.8689 1.9709 2.6448 2.6030 1.8150 1.7510 1.4331 1.3512 2.2650 1.8303 1.4314 1.4831 1.4262 1.3708 1.4137 2.4786 1.6348 1.3881 2.0098 2.6400 10.0367 1.8244 8.2024 12.9122 10.9050 5.5131 5.3926 5.4563 5.4513 5.7170 5.7380 5.8484 6.0032 6.0535 6.1520 6.1780 6.1972 6.2593 6.2167 6.2426 6.3483 6.3570 6.4448 6.9435 7.1046 7.7759 8.9826 1.6303 0.1249 1.0952 1.6389 3.5884 1.3803 3.2791 4.9807 11.8143 1.5703 3.2570 0.2110 0.9839 1.8021 4.7605 0.0787 14.9055 1.8649 1.1449 4.6458 0.2480 0.3487 9.0846 5.6828 8.2367 7.0203 7.2495 9.7709 9.8240 41.2144 0.6735 18.5381 10.3592 2.1763 222.5457 11.9849 41.3839 11.7104 16.4054 3.9484 14.2648 5.3971 1.1120 33.9598 42.1935 9.4213 3.1494 5.0675 3.9484 57.2056 15.8720 32.5290 23.9183 16.2175 5.0482 2.4162 9.6376 18.5915 29.4083 19.6152 9.4514 5.9486 37.1929 10.5718 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