Gaussian 09 GINC-KIMIK2077 CBGUSER 000206632 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18999999999988 0 1 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30934.inp" -scrdir="/scratch/" chk=000206632.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206632 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 14 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 16 16 17 17 18 19 19 20 7 13 32 13 14 13 15 14 15 15 35 36 18 20 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 16 17 18 19 33 34 20 37 38 1.4925 1.3734 1.0214 1.3951 1.3699 1.3918 1.3816 1.37 1.3946 1.3747 1.0073 1.0068 1.3549 1.3606 1.5428 1.5423 1.1261 1.5322 1.1074 1.1084 1.5337 1.1077 1.1085 1.5343 1.1068 1.1071 1.5343 1.1068 1.1071 1.1071 1.1062 1.4779 1.4051 1.4157 1.3968 1.0945 1.1017 1.4034 1.0871 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 13 14 15 15 35 18 1 1 1 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 1 1 2 2 2 4 3 3 4 14 14 17 16 16 19 6 6 16 17 17 20 6 6 19 1 1 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 32 32 14 15 15 35 36 36 20 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 2 3 3 4 16 16 4 5 5 17 18 18 19 33 33 16 34 34 20 37 37 19 38 38 122.6902 117.4476 118.0048 116.2607 114.9166 115.8204 120.2479 120.3419 119.1791 118.3565 110.948 108.5483 107.8167 111.7516 108.673 109.0075 112.7244 108.5606 109.5991 109.8176 110.2142 105.6696 113.1578 110.0601 108.0753 110.0214 109.5085 105.7295 111.3642 109.6831 109.9629 109.9249 110.0137 105.739 111.5685 110.1964 109.5386 109.8677 109.8647 105.6342 111.3135 109.7579 109.9551 109.7756 109.9168 105.9825 119.7769 116.2842 123.9099 124.3987 117.9747 117.626 124.6674 117.9294 117.4027 121.1166 120.5134 118.37 119.2997 120.0649 120.6354 122.4768 116.4895 121.0337 118.836 120.6244 120.5396 122.661 115.8785 121.4605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 32 32 32 7 7 32 32 14 14 13 13 15 15 13 13 15 15 14 14 35 35 36 36 20 20 18 18 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 2 2 4 4 14 14 18 18 14 14 17 17 16 16 33 33 17 17 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 9 21 8 9 21 2 3 2 3 1 3 4 16 1 2 4 5 2 16 3 5 3 4 3 4 16 34 19 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 17 18 17 18 19 33 19 33 6 34 6 34 20 37 20 37 6 38 6 38 -82.9408 153.8977 35.9491 81.2162 -41.9453 -159.8938 -9.3744 172.5094 -173.4481 8.4357 -176.387 1.5777 -0.5213 179.7617 176.049 -1.9808 1.4222 -178.3249 0.0116 179.7295 -0.5007 179.2476 -177.1438 3.0904 -2.7119 177.5223 -0.0573 179.9167 0.0097 -179.9774 -70.5521 167.5539 52.5937 50.7447 -71.1493 173.8905 171.075 49.1809 -65.7792 72.6245 -50.922 -165.9313 -50.0518 -173.5983 71.3924 -170.1862 66.2672 -48.742 -54.1435 -176.0526 68.0704 67.0377 -54.8714 -170.7485 -176.946 61.1449 -54.7322 52.6582 -69.6715 174.528 176.226 53.8964 -61.9041 -67.9756 169.6948 53.8942 56.1451 -65.5928 178.1966 177.914 56.1761 -60.0345 -66.0393 172.2228 56.0121 -55.327 66.4007 -177.4006 67.1913 -171.081 -54.8823 -177.0083 -55.2806 60.9181 -2.293 177.7702 177.9705 -1.9663 -179.9937 0.0051 -0.0556 179.9432 -179.9807 0.0464 0.0808 -179.8921 0.0116 179.9823 -179.9871 -0.0164 0.0127 179.9991 -179.9581 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10581 LenP2D= 33742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.24D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00483 0.00497 0.00571 0.00725 0.00961 0.01678 0.01772 0.01806 0.01821 0.01859 0.01929 0.01956 0.01988 0.02006 0.02019 0.02032 0.02067 0.02083 0.02087 0.02110 0.02197 0.02489 0.03642 0.03834 0.04066 0.04207 0.04570 0.04712 0.04756 0.04818 0.04907 0.05452 0.05525 0.05580 0.06132 0.06788 0.07924 0.08087 0.08105 0.08140 0.08190 0.08328 0.08956 0.12058 0.12168 0.13903 0.14430 0.15313 0.15923 0.15992 0.16000 0.16000 0.16003 0.16020 0.17748 0.21156 0.21928 0.21995 0.22893 0.23565 0.24932 0.24968 0.24998 0.25000 0.25007 0.25134 0.26366 0.27291 0.27427 0.28161 0.28553 0.28977 0.29316 0.31113 0.32353 0.32769 0.32799 0.32861 0.32877 0.32907 0.32920 0.32936 0.32950 0.33021 0.33278 0.33706 0.34075 0.34303 0.35091 0.35630 0.40600 0.43151 0.43601 0.44082 0.44554 0.44853 0.45509 0.46416 0.46507 0.47327 0.47739 0.49830 0.50243 0.50625 0.51106 0.52890 0.54057 RFO step: Lambda=-8.26271555D-08. 1 2 0.00125108 0.00000066 0.00000050 0.00000037 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 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 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 2.79562 2.58308 1.93028 2.60676 2.58863 2.60469 2.58199 2.58294 2.61111 2.58984 1.92125 1.92094 2.57888 2.58544 2.93864 2.92743 2.08786 2.92232 2.09688 2.08887 2.92887 2.09189 2.09351 2.92646 2.09137 2.09631 2.92575 2.09963 2.09139 2.09736 2.09197 2.80984 2.68032 2.68583 2.66391 2.06707 2.06681 2.67410 2.06858 2.07177 2.17607 2.09323 2.01362 2.00670 1.99554 2.00118 2.07419 2.08464 2.12435 2.04627 1.94906 1.91191 1.85692 1.93335 1.89259 1.91833 1.95811 1.88396 1.90037 1.90917 1.93983 1.86948 1.96661 1.91614 1.87930 1.93483 1.89616 1.86715 1.94262 1.91724 1.90865 1.92352 1.91081 1.85908 1.94197 1.92821 1.91144 1.90589 1.92612 1.84800 1.94304 1.90421 1.92568 1.90158 1.92279 1.86462 2.06835 2.03152 2.18328 2.18563 2.04687 2.05069 2.19397 2.05581 2.03341 2.11186 2.11096 2.06036 2.07725 2.07159 2.13434 2.15756 2.04110 2.08452 2.07237 2.11417 2.09664 2.15256 2.01976 2.11087 -1.46776 2.66698 0.59421 1.64783 -0.50061 -2.57338 -0.01649 3.13434 -3.13315 0.01768 -3.12054 0.01095 -0.01223 3.12907 3.12953 -0.00215 -0.00684 3.13615 0.00456 -3.13675 0.00579 -3.13718 3.13845 -0.00188 0.00082 -3.13950 0.00022 3.14105 0.00073 -3.14093 -1.20150 2.97696 0.95317 0.93471 -1.17002 3.08937 3.04118 0.93646 -1.08734 1.22965 -0.93605 -2.96287 -0.92806 -3.09376 1.16261 -3.01919 1.09830 -0.92852 -0.96234 -3.09764 1.15111 1.12774 -1.00756 -3.04200 -3.09472 1.05317 -0.98127 0.94634 -1.17372 3.08050 3.10169 0.98164 -1.04733 -1.13456 3.02858 0.99961 0.96784 -1.13142 3.10836 3.09951 1.00025 -1.04316 -1.14434 3.03958 0.99617 -0.95618 1.14463 -3.09836 1.17684 -3.00554 -0.96534 -3.08183 -0.98102 1.05917 0.00952 -3.12919 -3.13234 0.01214 -3.13810 0.00341 0.00070 -3.14098 3.13787 -0.00294 -0.00092 3.14145 0.00016 3.14148 -3.14134 -0.00002 -0.00092 3.14074 3.14094 -0.00059 0.00007 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 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0.00004 -0.00001 0.00003 0.00004 0.00004 0.00002 -0.00010 -0.00003 -0.00002 0.00004 0.00001 -0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00006 0.00008 -0.00005 -0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00004 0.00003 0.00009 -0.00011 -0.00005 -0.00005 0.00011 0.00005 0.00002 -0.00007 -0.00091 -0.00093 -0.00087 -0.00088 -0.00090 -0.00084 0.00022 -0.00001 0.00019 -0.00003 -0.00032 -0.00007 -0.00009 -0.00018 0.00032 0.00007 0.00008 -0.00004 0.00022 0.00031 -0.00022 -0.00010 0.00027 0.00015 -0.00030 -0.00041 0.00008 -0.00004 -0.00005 -0.00003 -0.00012 0.00006 -0.00001 -0.00017 0.00000 -0.00007 0.00008 0.00026 0.00019 0.00024 0.00007 0.00012 0.00024 0.00007 0.00012 -0.00005 -0.00022 -0.00017 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00014 -0.00011 -0.00009 -0.00014 -0.00020 -0.00021 0.00001 -0.00006 -0.00007 0.00007 0.00000 -0.00001 0.00011 0.00015 0.00005 0.00011 0.00015 0.00006 0.00010 0.00014 0.00005 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00009 -0.00002 -0.00001 0.00000 0.00144 0.00145 0.00136 0.00137 0.00000 -0.00009 -0.00001 -0.00010 -0.00006 0.00007 -0.00004 0.00008 0.00003 0.00005 0.00013 0.00015 0.00000 -0.00003 -0.00002 -0.00004 0.00019 -0.00001 0.00001 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00006 0.00006 0.00001 0.00004 0.00009 -0.00007 -0.00008 0.00006 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00004 0.00005 0.00004 -0.00002 0.00004 0.00001 0.00000 0.00004 0.00002 0.00007 0.00002 0.00000 0.00006 0.00003 0.00000 0.00009 0.00000 -0.00009 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00017 -0.00006 -0.00007 0.00019 0.00011 -0.00007 0.00006 0.00003 -0.00012 0.00007 0.00003 -0.00004 -0.00001 -0.00011 0.00006 0.00002 0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00008 -0.00012 -0.00004 -0.00004 0.00008 0.00006 0.00001 -0.00007 -0.00140 -0.00119 -0.00120 -0.00142 -0.00121 -0.00122 0.00036 -0.00063 0.00037 -0.00062 -0.00076 0.00032 -0.00029 -0.00029 0.00074 -0.00032 0.00030 -0.00037 0.00027 0.00027 -0.00027 0.00039 0.00049 -0.00012 -0.00001 -0.00061 0.00005 -0.00008 -0.00003 -0.00002 0.00049 0.00064 0.00056 0.00023 0.00038 0.00029 0.00044 0.00059 0.00050 -0.00043 -0.00046 -0.00050 -0.00027 -0.00031 -0.00035 -0.00053 -0.00057 -0.00061 -0.00006 -0.00006 -0.00008 -0.00011 -0.00012 -0.00013 -0.00010 -0.00011 -0.00012 0.00014 0.00013 0.00009 0.00014 0.00012 0.00008 0.00030 0.00028 0.00024 -0.00008 0.00000 -0.00008 -0.00006 0.00001 -0.00007 -0.00005 0.00002 -0.00006 0.00005 0.00000 0.00003 0.00006 0.00002 0.00005 0.00007 0.00002 0.00005 0.00106 0.00113 0.00106 0.00113 0.00007 -0.00004 0.00000 -0.00010 -0.00010 0.00003 -0.00004 0.00009 0.00001 0.00002 0.00012 0.00013 0.00000 -0.00002 0.00000 -0.00002 2.79581 2.58307 1.93029 2.60669 2.58860 2.60465 2.58194 2.58292 2.61109 2.58986 1.92131 1.92100 2.57889 2.58548 2.93872 2.92737 2.08777 2.92237 2.09690 2.08886 2.92888 2.09191 2.09350 2.92652 2.09136 2.09635 2.92580 2.09967 2.09137 2.09740 2.09198 2.80984 2.68036 2.68585 2.66398 2.06709 2.06681 2.67416 2.06862 2.07177 2.17617 2.09323 2.01353 2.00665 1.99553 2.00115 2.07420 2.08466 2.12433 2.04621 1.94907 1.91174 1.85687 1.93328 1.89278 1.91844 1.95804 1.88401 1.90040 1.90904 1.93990 1.86951 1.96657 1.91613 1.87919 1.93489 1.89618 1.86724 1.94261 1.91726 1.90864 1.92352 1.91080 1.85909 1.94196 1.92822 1.91145 1.90590 1.92607 1.84802 1.94303 1.90420 1.92571 1.90153 1.92277 1.86468 2.06834 2.03149 2.18332 2.18567 2.04685 2.05066 2.19397 2.05578 2.03343 2.11189 2.11093 2.06036 2.07725 2.07160 2.13433 2.15761 2.04117 2.08440 2.07233 2.11414 2.09672 2.15261 2.01977 2.11080 -1.46916 2.66579 0.59301 1.64642 -0.50182 -2.57460 -0.01613 3.13370 -3.13278 0.01706 -3.12130 0.01127 -0.01252 3.12878 3.13027 -0.00247 -0.00655 3.13577 0.00482 -3.13648 0.00552 -3.13679 3.13894 -0.00199 0.00082 -3.14012 0.00027 3.14097 0.00069 -3.14094 -1.20101 2.97760 0.95372 0.93493 -1.16964 3.08966 3.04162 0.93705 -1.08683 1.22922 -0.93651 -2.96337 -0.92833 -3.09406 1.16226 -3.01972 1.09773 -0.92913 -0.96240 -3.09770 1.15103 1.12763 -1.00767 -3.04213 -3.09482 1.05307 -0.98139 0.94648 -1.17359 3.08059 3.10183 0.98176 -1.04725 -1.13426 3.02886 0.99985 0.96777 -1.13142 3.10828 3.09945 1.00026 -1.04322 -1.14439 3.03960 0.99612 -0.95613 1.14463 -3.09833 1.17690 -3.00552 -0.96530 -3.08176 -0.98100 1.05922 0.01058 -3.12806 -3.13128 0.01326 -3.13803 0.00337 0.00070 -3.14108 3.13777 -0.00291 -0.00096 3.14154 0.00017 3.14150 -3.14122 0.00011 -0.00091 3.14072 3.14094 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.004501 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 16 16 17 17 18 19 19 20 7 13 32 13 14 13 15 14 15 15 35 36 18 20 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 16 17 18 19 33 34 20 37 38 1.4794 1.3669 1.0215 1.3794 1.3698 1.3783 1.3663 1.3668 1.3817 1.3705 1.0167 1.0165 1.3647 1.3682 1.5551 1.5491 1.1048 1.5464 1.1096 1.1054 1.5499 1.107 1.1078 1.5486 1.1067 1.1093 1.5482 1.1111 1.1067 1.1099 1.107 1.4869 1.4184 1.4213 1.4097 1.0938 1.0937 1.4151 1.0946 1.0963 -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 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 7 7 13 13 13 14 15 15 35 18 1 1 1 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 1 1 2 2 2 4 3 3 4 14 14 17 16 16 19 6 6 16 17 17 20 6 6 19 1 1 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 32 32 14 15 15 35 36 36 20 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 2 3 3 4 16 16 4 5 5 17 18 18 19 33 33 16 34 34 20 37 37 19 38 38 124.6797 119.9331 115.3719 114.9754 114.336 114.6592 118.8421 119.4411 121.7164 117.2425 111.6727 109.5446 106.3939 110.773 108.4373 109.9122 112.1912 107.9428 108.8834 109.3872 111.144 107.1132 112.6784 109.7868 107.6759 110.8577 108.6418 106.9796 111.3037 109.85 109.3578 110.2095 109.4813 106.5175 111.2667 110.4783 109.5173 109.1997 110.3587 105.8826 111.3277 109.103 110.3335 108.9527 110.1676 106.8351 118.5075 116.3973 125.0928 125.2271 117.2772 117.4956 125.7051 117.7891 116.5058 121.0008 120.9492 118.0497 119.0179 118.6936 122.2885 123.6192 116.9463 119.4345 118.7382 121.1333 120.1285 123.3324 115.7238 120.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 32 32 32 7 7 32 32 14 14 13 13 15 15 13 13 15 15 14 14 35 35 36 36 20 20 18 18 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 2 2 4 4 14 14 18 18 14 14 17 17 16 16 33 33 17 17 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 9 21 8 9 21 2 3 2 3 1 3 4 16 1 2 4 5 2 16 3 5 3 4 3 4 16 34 19 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 17 18 17 18 19 33 19 33 6 34 6 34 20 37 20 37 6 38 6 -84.0965 152.8068 34.0458 94.4139 -28.6827 -147.4438 -0.9447 179.5842 -179.5161 1.0128 -178.7935 0.6274 -0.7009 179.2827 179.3088 -0.1232 -0.3921 179.6879 0.2611 -179.7224 0.3317 -179.7474 179.8199 -0.1075 0.0471 -179.8803 0.0124 179.9686 0.0416 -179.9619 -68.8408 170.5672 54.6125 53.5547 -67.0373 177.008 174.2469 53.6549 -62.2998 70.4537 -53.6318 -169.76 -53.1737 -177.2591 66.6126 -172.9866 62.928 -53.2003 -55.1383 -177.4815 65.9536 64.6145 -57.7288 -174.2937 -177.3145 60.3423 -56.2226 54.221 -67.2489 176.4997 177.7137 56.2438 -60.0076 -65.0055 173.5246 57.2732 55.4534 -64.8255 178.0961 177.5889 57.31 -59.7685 -65.5661 174.155 57.0766 -54.7849 65.5826 -177.523 67.4279 -172.2046 -55.3102 -176.5758 -56.2083 60.6861 0.5455 -179.2895 -179.4696 0.6954 -179.7997 0.1952 0.04 -179.9652 179.7868 -0.1684 -0.0529 179.9919 0.009 179.9936 -179.9857 -0.0011 -0.0526 179.9511 179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18999999999988 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394920 0.000000 2.348649 2.459677 0.000000 4.135869 2.423648 2.458844 0.000000 4.707645 4.128615 2.361736 2.366281 0.000000 7.262505 4.869502 6.452984 4.186539 6.347798 0.000000 1.492538 2.879763 3.749659 5.115731 6.079416 7.524633 0.000000 2.500855 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2.554758 0.000000 3.119459 4.599141 4.984013 6.533940 7.146042 9.028444 2.574141 1.546423 2.985379 0.000000 3.103669 5.272833 5.223857 7.211474 7.506069 10.081656 2.579421 2.991147 1.549893 2.557205 0.000000 3.709805 5.599721 5.794941 7.605997 8.046172 10.224933 3.008408 2.555339 2.557330 1.548615 1.548240 0.000000 1.366909 1.379437 1.378341 2.744005 3.565691 6.098435 2.521544 3.321858 3.743893 4.106663 4.468567 4.961853 0.000000 3.574974 1.369842 2.752627 1.366835 3.558978 3.803765 4.235201 4.723889 5.635662 5.820979 6.594410 6.908767 2.318407 0.000000 3.548971 2.736899 1.366328 1.381741 1.370486 5.593838 4.826994 5.488574 5.966556 6.102422 6.550243 7.050295 2.306256 2.313737 0.000000 4.799789 2.440142 4.239510 2.440434 4.780687 2.455646 5.135147 5.454286 6.558557 6.715674 7.650033 7.854172 3.681229 1.486905 3.680329 0.000000 5.049421 2.845253 5.115785 3.742981 6.053526 2.846172 4.965761 5.135132 6.345164 6.547313 7.541864 7.637815 4.223893 2.528855 4.842440 1.418367 0.000000 6.072926 3.746146 5.118492 2.848924 5.026860 1.364687 6.526617 6.832020 7.940939 8.037797 9.010126 9.219959 4.848726 2.530725 4.229584 1.421278 2.434685 0.000000 6.439303 4.254364 6.484119 4.877128 7.217525 2.449892 6.247327 6.312947 7.576000 7.744062 8.811113 8.839041 5.632342 3.809421 6.092682 2.436956 1.409680 2.770602 0.000000 7.381539 5.064529 7.016579 5.019961 7.298915 1.368158 7.394021 7.503656 8.761557 8.876339 9.970475 10.033818 6.394426 4.264400 6.361228 2.778085 2.430609 2.333150 1.415072 0.000000 2.081314 2.510022 3.979044 4.875251 6.160802 6.820802 1.104845 2.173857 2.187767 3.511169 3.526825 3.981827 2.648043 3.824409 4.856314 4.500295 4.169144 5.905660 5.392543 6.579311 0.000000 3.440530 4.118753 5.491657 6.452450 7.691370 8.042801 2.170857 1.109620 2.829095 2.182176 3.396410 2.831935 4.230408 5.375869 6.423887 5.876330 5.292941 7.268297 6.315089 7.609066 2.438744 0.000000 2.714036 2.924720 4.216167 5.000841 6.231614 6.901051 2.180073 1.105381 3.504292 2.201474 3.994453 3.522096 3.064215 4.042285 4.995145 4.678980 4.408601 6.003923 5.573788 6.693092 2.508190 1.781847 0.000000 2.675238 4.449397 4.674026 6.381701 6.903590 9.040515 2.187748 3.514554 1.106981 3.993293 2.202118 3.523119 3.820884 5.707576 5.871028 6.680259 6.572514 8.007274 7.812820 8.931388 2.543598 3.833692 4.341905 0.000000 3.408872 4.868781 5.701304 7.145318 8.022308 9.236539 2.160854 2.819382 1.107839 3.385310 2.174207 2.825382 4.578138 6.217769 6.849125 6.946311 6.510418 8.353270 7.618064 8.892418 2.448536 2.640984 3.818434 1.780164 0.000000 4.113797 5.284212 5.810237 7.161420 7.852759 9.371038 3.528381 2.185974 3.990035 1.106705 3.517356 2.192515 4.948512 6.419626 6.824553 7.182422 6.928720 8.463039 8.022448 9.154107 4.338271 2.502457 2.543849 5.040261 4.211204 0.000000 2.841540 4.434066 4.324684 6.049104 6.368720 8.941289 2.863189 2.181573 3.401027 1.109320 2.843343 2.185096 3.707918 5.547924 5.453752 6.606148 6.672122 7.851779 7.942823 8.956706 3.868846 3.095274 2.511525 4.233257 4.070919 1.775801 0.000000 2.857446 5.194644 4.641549 6.840550 6.815645 10.085969 2.899387 3.434277 2.200360 2.855661 1.111075 2.182420 4.156594 6.424692 6.003416 7.630711 7.727848 8.923473 9.066534 10.125048 3.915086 4.104463 4.263006 2.529543 3.100512 3.859672 2.693426 0.000000 4.091136 6.260436 6.159898 8.192942 8.408151 11.043630 3.527387 3.988704 2.184745 3.518272 1.106714 2.194100 5.454653 7.583497 7.499141 8.622772 8.469982 9.987801 9.709671 10.897255 4.349409 4.211226 5.036236 2.536322 2.485160 4.360351 3.856766 1.769839 0.000000 4.427061 6.100535 6.635464 8.274335 8.927318 10.530961 3.408183 2.830059 2.835447 2.180604 2.178319 1.109878 5.658989 7.437454 7.850212 8.229275 7.825064 9.625934 8.924600 10.198060 4.186624 2.654451 3.844601 3.846450 2.651877 2.503024 3.095550 3.091427 2.495628 0.000000 4.491736 6.474299 6.376131 8.319399 8.526510 11.122496 4.017183 3.516871 3.517862 2.194340 2.191886 1.107023 5.716625 7.736321 7.649330 8.748966 8.609280 10.081277 9.824819 10.985789 5.037917 3.841269 4.368584 4.367228 3.834767 2.536249 2.509205 2.491601 2.541560 1.780172 0.000000 1.021458 3.259579 2.437481 4.634205 4.694995 8.108530 2.177154 3.104790 2.633258 3.246218 2.814402 3.590054 2.026912 4.344612 3.792002 5.670730 6.027981 6.873905 7.426998 8.320703 2.963583 4.072164 3.441153 2.710523 3.708385 4.287599 2.752071 2.229293 3.733069 4.469275 4.179162 0.000000 4.375350 2.479500 4.916437 4.080191 6.256633 3.939678 4.054726 4.194980 5.395736 5.668625 6.613753 6.683915 3.804890 2.727631 4.943162 2.167501 1.093845 3.423903 2.197973 3.441154 3.221671 4.262052 3.576839 5.699844 5.484006 6.070699 5.912566 6.897481 7.516262 6.804535 7.688568 5.389210 0.000000 6.285977 4.097174 4.934213 2.499071 4.363350 2.100310 6.960814 7.335998 8.353964 8.421882 9.333948 9.605284 4.966684 2.742491 3.828376 2.178083 3.428318 1.093709 3.864207 3.314396 6.448415 7.898355 6.513591 8.356225 8.882948 8.887118 8.097837 9.119010 10.319458 10.116030 10.402770 6.971416 4.329891 0.000000 5.567023 4.673844 3.262945 2.501622 1.016684 6.041122 6.885113 7.498478 7.975117 8.009464 8.472277 8.976996 4.367102 3.855545 2.063050 4.843553 6.210278 4.794280 7.240217 7.122957 6.899918 8.446836 6.933164 7.802408 8.885926 8.665067 7.252565 7.811533 9.387214 9.832240 9.476987 5.665886 6.579584 3.961226 0.000000 4.780987 4.700296 2.527926 3.268936 1.016518 7.356713 6.233390 6.924103 7.096243 7.172683 7.354398 7.952607 3.890411 4.377419 2.069073 5.689754 6.903124 6.022388 8.121856 8.272632 6.490100 7.959163 6.563424 6.886471 8.112786 7.914258 6.309983 6.548894 8.197866 8.903009 8.327134 4.580127 7.002482 5.379253 1.775833 0.000000 6.934978 4.928852 7.280490 5.868544 8.201536 3.427224 6.515836 6.480043 7.754072 7.943123 9.017937 8.971854 6.298215 4.710328 7.021368 3.440317 2.186576 3.864466 1.094648 2.180757 5.616276 6.292505 5.817311 8.049499 7.639700 8.151098 8.282992 9.397582 9.863668 8.921809 9.983925 7.948778 2.559989 4.957816 8.278658 9.075034 0.000000 8.445006 6.144723 8.111257 6.076705 8.325066 2.091857 8.389056 8.447777 9.731295 9.832840 10.962736 10.988371 7.483431 5.359622 7.431036 3.873841 3.434227 3.307393 2.190848 1.096333 7.543822 8.472295 7.639154 9.910490 9.794640 10.057068 9.958799 11.160268 11.872961 11.094232 11.949869 9.395389 4.368739 4.184515 8.090663 9.310829 2.528260 0.000000 0.5373123 0.1812001 0.1438533 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10585 LenP2D= 33794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.26D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -871.339392938238 -871.411475566062 -0.072082627824 -871.667948783593 -0.256473217530 -871.672029121604 -0.004080338012 -871.678555488925 -0.006526367320 -871.679723628957 -0.001168140032 -871.679822899550 -0.000099270594 -871.679830417990 -0.000007518440 -871.679956508468 -0.000126090478 -871.679955893991 0.000000614477 -871.679957027851 -0.000001133860 -871.679957229244 -0.000000201394 -871.679957269462 -0.000000040218 -871.679957270896 -0.000000001433 -871.679957271075 -0.000000000179 -871.679957271122 -0.000000000048 -871.679957271114 0.000000000008 -871.679957271 17 8.675412761469e+02 -4.975459137513e+03 1.762728348356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91048874e+00 -6.73444400e-03 -2.20356052e-02 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 7 7 7 7 7 7 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 -0.008513084 0.013520793 -0.003992365 0.012748198 -0.000784293 0.001645449 -0.006002923 0.002262734 0.000645809 0.003078098 -0.009652783 -0.000177236 0.001197676 0.009734681 -0.000221760 -0.011735087 -0.002470954 -0.001658775 -0.010795818 -0.000295669 0.009956285 -0.007926332 0.004395931 -0.004652696 -0.001785523 0.004280965 0.008125367 0.001408586 0.001108957 -0.007402567 0.006935587 -0.000003827 0.003325083 0.007474813 -0.001183790 -0.003906148 -0.013033445 -0.010616955 -0.000014436 0.012592306 -0.012292261 -0.001551036 0.003614261 0.014863861 0.001820469 0.003494943 -0.009193930 -0.001025398 0.010139333 0.005674982 0.001888671 -0.002461627 -0.005798687 -0.001076938 -0.001626185 0.007231287 0.000904146 -0.006424496 0.001087883 -0.000577300 0.007711614 -0.010255368 -0.006250401 0.001796150 0.001276554 0.001226921 -0.000079856 -0.000406211 0.002399559 -0.002046690 -0.000098408 -0.000761682 0.000763574 0.000454352 -0.002004955 -0.000339033 0.000107261 -0.000370541 0.000060488 -0.001909815 0.000732209 0.000274340 -0.002662082 -0.001354585 -0.000223327 -0.000656869 0.000557429 -0.001200544 0.001683823 0.001013811 0.000984373 -0.000466883 -0.000362294 -0.004016905 -0.003852183 0.001150756 0.000550006 -0.003030330 -0.000467709 0.003525638 0.004940560 0.001130235 -0.009741358 0.001030231 -0.000298734 0.009456235 -0.003296094 0.000741393 -0.000086361 0.005178100 0.000799401 0.000232374 0.000094437 0.000064567 0.014863861 0.005281253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.684944626780 -871.684958269350 -0.000013642570 -871.684958184910 0.000000084439 -871.684958338928 -0.000000154017 -871.684958352594 -0.000000013666 -871.684958354173 -0.000000001579 -871.684958354323 -0.000000000150 -871.684958354353 -0.000000000030 -871.684958354342 0.000000000011 -871.684958354 9 8.674682884774e+02 -4.977236980436e+03 1.763640516030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15911 0.83114 0.82157 0.72280 0.96722 0.97900 1.17641 0.13532 0.10983 0.45956 1.15967 0.83034 0.87667 0.75188 0.91506 1.11438 0.92474 -0.08003 0.30516 0.32779 1.15965 0.83044 0.87683 0.72816 1.02626 0.98933 0.94305 0.15079 0.09653 0.32027 1.15970 0.83034 0.88026 0.74598 1.08957 0.93458 0.92296 0.26918 -0.02953 0.32108 1.15907 0.83134 0.82421 0.71985 1.00456 0.96026 1.19064 0.18568 0.18442 0.52155 1.15981 0.83029 0.89376 0.74801 1.13698 0.95479 0.81687 0.24375 -0.06906 0.28920 1.17437 0.81413 0.73080 0.59041 0.92325 0.75931 0.90169 0.05536 0.03768 0.05292 1.17430 0.81420 0.72375 0.63543 0.90096 0.89209 0.86392 0.15440 0.17494 0.09072 1.17428 0.81420 0.72063 0.65611 0.85319 0.91759 0.89101 0.04403 0.21754 0.16356 1.17429 0.81428 0.72230 0.62708 0.85215 0.91261 0.89117 0.05110 0.20641 0.14946 1.17430 0.81427 0.72245 0.62496 0.88648 0.89063 0.87575 0.15113 0.17814 0.09501 1.17431 0.81428 0.72308 0.62277 0.88594 0.90078 0.86535 0.12850 0.17965 0.08230 1.17440 0.81426 0.78379 0.22756 0.87888 0.88221 0.78119 0.06083 0.17003 0.18770 1.17446 0.81394 0.78163 0.36301 0.90058 0.89069 0.74731 0.02953 0.04759 0.21256 1.17444 0.81425 0.78524 0.22231 0.88706 0.86793 0.77342 0.27127 0.02980 0.18409 1.17435 0.81383 0.75605 0.46698 0.91323 0.91542 0.78139 -0.14219 -0.18877 0.22099 1.17442 0.81399 0.75958 0.54292 0.96179 0.91828 0.71927 0.13536 0.03806 0.21352 1.17442 0.81398 0.76523 0.56177 0.88453 0.96131 0.73126 0.16367 0.17702 0.20550 1.17439 0.81413 0.75516 0.51088 0.91294 0.94218 0.75961 -0.08286 0.15860 0.24913 1.17446 0.81417 0.77085 0.49981 0.95009 0.87963 0.74173 0.17233 0.11145 0.22168 0.51488 0.23819 0.51306 0.29390 0.51305 0.25198 0.51330 0.26813 0.51254 0.28580 0.51472 0.28146 0.51323 0.28173 0.51556 0.29932 0.51455 0.27541 0.51340 0.29304 0.51516 0.28131 0.49210 0.18701 0.51018 0.21151 0.51237 0.20467 0.48739 0.17687 0.48848 0.17967 0.51384 0.25668 0.51632 0.24294 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 N N N N N N 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 -0.361972 -0.125660 -0.121304 -0.124120 -0.581578 -0.004403 -0.039929 -0.424699 -0.452154 -0.400850 -0.413124 -0.376951 0.039142 0.038700 -0.009820 0.288709 -0.277198 -0.438687 -0.194148 -0.336195 0.246925 0.193041 0.234965 0.218569 0.201655 0.203820 0.205034 0.185124 0.210036 0.193567 0.203533 0.320890 0.278309 0.282959 0.335744 0.331847 0.229483 0.240741 0.00000 1.89703755e+00 -4.25178912e-02 1.07855364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8218 -0.1081 0.2741 4.8308 -126.2403 -94.3645 -121.0288 0.4156 0.4222 2.7865 -12.3625 19.5134 -7.1509 0.4156 0.4222 2.7865 117.2036 -80.4697 8.5512 -58.9299 15.2079 14.3209 -2.1127 -2.9046 -4.4183 -4.1062 -7939.8723 -1641.8131 -445.5169 -119.0688 3.1308 0.8767 62.9644 18.8872 -13.6974 -1410.8239 -1327.7646 -482.5435 18.6976 16.9572 5.5135 0 -871.6849584 3.634E-9 2.062E-5 -9.1911935,14.5077088,-5.3165153,0.3089714,0.3138961,2.0717156 C01 [X(C14H18N6)] 1.8970375 -0.0425179 0.1078554 @ 0.000005703 -0.000043546 -0.000021539 0.000014254 -0.000002604 -0.000029687 -0.000003251 0.000016725 -0.000053642 0.000007150 0.000006973 -0.000044727 0.000007457 0.000007189 -0.000002504 -0.000020299 -0.000022417 -0.000011603 -0.000005003 0.000087752 0.000016172 -0.000009940 0.000010964 -0.000016213 -0.000011129 -0.000010062 0.000004837 0.000006474 0.000009331 -0.000008525 -0.000014442 -0.000006992 0.000025347 0.000028103 -0.000004400 -0.000005321 -0.000034677 -0.000033548 0.000111999 0.000015044 -0.000014924 0.000001981 0.000007329 0.000014647 0.000079478 0.000008482 -0.000015764 -0.000004377 0.000016587 -0.000004688 -0.000022056 -0.000012113 0.000010697 -0.000003426 -0.000021763 0.000025145 -0.000005924 0.000002635 -0.000005682 -0.000010803 -0.000004869 0.000002275 0.000003722 0.000015518 0.000007426 -0.000002426 0.000004154 0.000000008 0.000012048 -0.000008280 0.000001160 -0.000000479 -0.000013262 0.000006911 -0.000013396 0.000001226 -0.000003296 0.000003957 0.000005480 -0.000010547 0.000006810 -0.000004953 -0.000005306 0.000001588 -0.000005520 0.000008389 0.000005235 -0.000006454 0.000007801 0.000011018 0.000002901 -0.000004644 0.000010358 -0.000001105 -0.000016989 -0.000002511 0.000003549 -0.000000489 -0.000000826 0.000014821 -0.000008292 -0.000001608 -0.000012995 -0.000004915 -0.000004612 0.000016587 -0.000009269 -0.000001854 0.000005542 0.000002497 -0.000012524 0.000001059 0.000002481 -0.000013967 252.18999999999988 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000206632 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18999999999988 0 1 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32427.inp" -scrdir="/scratch/" chk=000206632-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 000206632 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 14 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000034 0.055717 0.019577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.955716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.4432203894 236 552 236 72 72 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 38 38 38 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 0 252.18999999999988 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360328 0.000000 2.333142 2.447209 0.000000 4.110755 2.429962 2.445339 0.000000 4.674994 4.107226 2.343311 2.340443 0.000000 7.253828 4.895299 6.462806 4.212704 6.352189 0.000000 1.479377 2.867100 3.737493 5.108168 6.049842 7.538731 0.000000 2.511165 3.445837 4.499473 5.660203 6.707231 7.750543 1.555059 0.000000 2.474212 4.290032 4.747365 6.415426 7.073583 8.944352 1.549130 2.554757 0.000000 3.119458 4.599140 4.984013 6.533940 7.146042 9.028444 2.574140 1.546422 2.985379 0.000000 3.103669 5.272833 5.223857 7.211474 7.506069 10.081657 2.579421 2.991147 1.549893 2.557205 0.000000 3.709804 5.599721 5.794941 7.605997 8.046172 10.224933 3.008408 2.555339 2.557329 1.548616 1.548239 0.000000 1.366909 1.379437 1.378341 2.744005 3.565691 6.098435 2.521544 3.321857 3.743893 4.106662 4.468568 4.961852 0.000000 3.574974 1.369842 2.752626 1.366835 3.558978 3.803766 4.235201 4.723889 5.635662 5.820979 6.594410 6.908767 2.318407 0.000000 3.548972 2.736899 1.366329 1.381741 1.370486 5.593839 4.826995 5.488574 5.966556 6.102422 6.550243 7.050295 2.306256 2.313736 0.000000 4.799790 2.440143 4.239510 2.440435 4.780686 2.455645 5.135147 5.454286 6.558557 6.715675 7.650033 7.854173 3.681230 1.486906 3.680329 0.000000 5.049421 2.845253 5.115785 3.742981 6.053526 2.846171 4.965761 5.135132 6.345164 6.547313 7.541865 7.637815 4.223893 2.528855 4.842440 1.418366 0.000000 6.072927 3.746146 5.118492 2.848924 5.026860 1.364687 6.526618 6.832020 7.940939 8.037797 9.010127 9.219959 4.848726 2.530726 4.229583 1.421278 2.434685 0.000000 6.439304 4.254364 6.484118 4.877128 7.217525 2.449892 6.247327 6.312947 7.576000 7.744062 8.811113 8.839041 5.632342 3.809421 6.092682 2.436956 1.409680 2.770602 0.000000 7.381539 5.064530 7.016579 5.019961 7.298915 1.368158 7.394022 7.503656 8.761557 8.876339 9.970476 10.033818 6.394426 4.264400 6.361228 2.778085 2.430608 2.333151 1.415072 0.000000 2.081313 2.510023 3.979043 4.875252 6.160802 6.820802 1.104845 2.173857 2.187766 3.511168 3.526825 3.981827 2.648043 3.824409 4.856314 4.500296 4.169145 5.905661 5.392543 6.579312 0.000000 3.440530 4.118752 5.491656 6.452450 7.691369 8.042801 2.170857 1.109619 2.829095 2.182176 3.396411 2.831935 4.230408 5.375869 6.423887 5.876330 5.292942 7.268297 6.315089 7.609067 2.438744 0.000000 2.714036 2.924720 4.216166 5.000841 6.231614 6.901051 2.180073 1.105382 3.504292 2.201474 3.994453 3.522097 3.064214 4.042285 4.995145 4.678980 4.408601 6.003923 5.573788 6.693093 2.508191 1.781847 0.000000 2.675238 4.449398 4.674025 6.381701 6.903590 9.040515 2.187748 3.514554 1.106982 3.993293 2.202118 3.523119 3.820884 5.707575 5.871028 6.680260 6.572515 8.007274 7.812821 8.931388 2.543598 3.833693 4.341905 0.000000 3.408872 4.868780 5.701303 7.145318 8.022308 9.236539 2.160854 2.819382 1.107838 3.385310 2.174207 2.825382 4.578137 6.217769 6.849125 6.946311 6.510419 8.353270 7.618064 8.892419 2.448535 2.640984 3.818434 1.780164 0.000000 4.113796 5.284211 5.810236 7.161419 7.852759 9.371038 3.528380 2.185974 3.990035 1.106705 3.517356 2.192516 4.948511 6.419625 6.824553 7.182422 6.928720 8.463039 8.022448 9.154107 4.338270 2.502457 2.543848 5.040261 4.211204 0.000000 2.841539 4.434066 4.324684 6.049105 6.368721 8.941290 2.863189 2.181573 3.401027 1.109320 2.843343 2.185096 3.707918 5.547924 5.453753 6.606149 6.672122 7.851779 7.942823 8.956706 3.868845 3.095273 2.511525 4.233257 4.070918 1.775801 0.000000 2.857445 5.194644 4.641548 6.840550 6.815645 10.085969 2.899387 3.434277 2.200360 2.855661 1.111076 2.182420 4.156593 6.424691 6.003416 7.630711 7.727848 8.923473 9.066534 10.125048 3.915085 4.104463 4.263006 2.529543 3.100511 3.859672 2.693426 0.000000 4.091136 6.260435 6.159897 8.192942 8.408151 11.043630 3.527387 3.988704 2.184745 3.518272 1.106714 2.194100 5.454653 7.583496 7.499141 8.622773 8.469982 9.987801 9.709671 10.897255 4.349409 4.211227 5.036236 2.536322 2.485160 4.360352 3.856766 1.769839 0.000000 4.427060 6.100534 6.635463 8.274334 8.927318 10.530960 3.408182 2.830058 2.835447 2.180603 2.178319 1.109877 5.658988 7.437454 7.850212 8.229275 7.825064 9.625934 8.924600 10.198060 4.186623 2.654451 3.844601 3.846450 2.651877 2.503023 3.095549 3.091427 2.495628 0.000000 4.491735 6.474299 6.376131 8.319399 8.526511 11.122496 4.017183 3.516871 3.517861 2.194340 2.191886 1.107023 5.716625 7.736321 7.649331 8.748967 8.609280 10.081278 9.824819 10.985789 5.037917 3.841269 4.368584 4.367228 3.834767 2.536249 2.509204 2.491601 2.541560 1.780172 0.000000 1.021458 3.259579 2.437480 4.634205 4.694995 8.108530 2.177154 3.104791 2.633258 3.246218 2.814403 3.590054 2.026912 4.344612 3.792002 5.670731 6.027981 6.873905 7.426998 8.320704 2.963583 4.072164 3.441153 2.710524 3.708386 4.287599 2.752071 2.229293 3.733070 4.469274 4.179162 0.000000 4.375351 2.479500 4.916437 4.080191 6.256634 3.939678 4.054726 4.194980 5.395736 5.668625 6.613753 6.683915 3.804890 2.727632 4.943162 2.167502 1.093846 3.423903 2.197972 3.441154 3.221672 4.262052 3.576839 5.699844 5.484006 6.070699 5.912566 6.897481 7.516262 6.804535 7.688568 5.389210 0.000000 6.285977 4.097174 4.934213 2.499071 4.363349 2.100311 6.960814 7.335998 8.353963 8.421882 9.333948 9.605284 4.966684 2.742491 3.828375 2.178083 3.428318 1.093709 3.864207 3.314396 6.448415 7.898355 6.513591 8.356225 8.882947 8.887118 8.097837 9.119009 10.319457 10.116030 10.402770 6.971415 4.329892 0.000000 5.567023 4.673844 3.262946 2.501622 1.016684 6.041122 6.885114 7.498478 7.975117 8.009464 8.472278 8.976996 4.367102 3.855545 2.063050 4.843553 6.210278 4.794279 7.240217 7.122957 6.899918 8.446836 6.933164 7.802409 8.885926 8.665067 7.252565 7.811532 9.387214 9.832240 9.476987 5.665886 6.579585 3.961225 0.000000 4.780987 4.700296 2.527926 3.268936 1.016518 7.356714 6.233391 6.924103 7.096244 7.172682 7.354398 7.952606 3.890411 4.377418 2.069073 5.689755 6.903124 6.022388 8.121856 8.272632 6.490100 7.959163 6.563423 6.886471 8.112786 7.914257 6.309984 6.548893 8.197865 8.903009 8.327134 4.580127 7.002483 5.379252 1.775834 0.000000 6.934978 4.928853 7.280490 5.868545 8.201536 3.427224 6.515837 6.480044 7.754072 7.943124 9.017937 8.971854 6.298216 4.710329 7.021368 3.440317 2.186576 3.864466 1.094648 2.180757 5.616277 6.292505 5.817312 8.049500 7.639700 8.151098 8.282993 9.397582 9.863668 8.921809 9.983926 7.948778 2.559989 4.957816 8.278658 9.075034 0.000000 8.445007 6.144723 8.111257 6.076705 8.325065 2.091856 8.389056 8.447777 9.731296 9.832840 10.962736 10.988372 7.483431 5.359622 7.431036 3.873840 3.434227 3.307393 2.190849 1.096333 7.543823 8.472295 7.639155 9.910490 9.794641 10.057068 9.958800 11.160268 11.872962 11.094232 11.949869 9.395389 4.368739 4.184516 8.090662 9.310829 2.528261 0.000000 C14H18N6 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 0 252.18999999999988 AuxInfo=1/0/N:12,10,11,19,17,8,9,20,18,16,7,14,15,13,5,6,1,4,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2,18.2,19.2,20.2/rA:38NN2N2N2NN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4;s3s4s5;s14;s16;s6s16;s17;s6s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s17;s18;s5;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373123 0.1812001 0.1438533 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= 12246 NPrTT= 62602 LenC2= 10585 LenP2D= 33794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.26D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -871.355338886620 -871.477459252164 -0.122120365544 -871.673801851703 -0.196342599539 -871.676488552042 -0.002686700339 -871.683540261226 -0.007051709184 -871.684776064396 -0.001235803169 -871.684893188467 -0.000117124071 -871.684900921356 -0.000007732890 -871.684954870461 -0.000053949105 -871.684954402319 0.000000468142 -871.684955267622 -0.000000865303 -871.684955417988 -0.000000150366 -871.684955461956 -0.000000043968 -871.684955463734 -0.000000001778 -871.684955463845 -0.000000000111 -871.684955463845 0.000000000000 -871.684955464 16 8.674683179121e+02 -4.977237034828e+03 1.763640541063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.87D+02 1.17D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.76D+02 2.06D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.41D-01 1.01D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.65D-04 2.35D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.59D-07 5.41D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.04D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.76D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.785 8.473 226.092 -8.382 6.703 110.515 453.989 -2.430 445.317 -26.285 24.424 174.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23104.300S 2017-11-15T04:33:57.000+01:00 -14.02377 -14.02185 -13.99491 -13.99487 -13.99311 -13.99305 -10.01091 -10.00629 -9.98147 -9.93961 -9.93505 -9.92992 -9.92260 -9.91873 -9.91509 -9.90170 -9.90105 -9.89521 -9.89279 -9.89192 -0.94554 -0.88192 -0.86163 -0.85072 -0.80833 -0.78722 -0.74715 -0.73290 -0.69684 -0.67580 -0.67375 -0.61961 -0.60153 -0.56895 -0.56064 -0.55384 -0.55113 -0.52365 -0.51247 -0.48915 -0.45853 -0.45566 -0.45090 -0.43149 -0.41688 -0.41558 -0.41204 -0.40786 -0.39523 -0.39110 -0.38037 -0.35709 -0.35132 -0.35058 -0.33908 -0.33698 -0.33426 -0.32654 -0.32165 -0.31162 -0.30682 -0.30304 -0.28192 -0.26876 -0.26618 -0.25288 -0.23058 -0.21540 -0.21291 -0.21062 -0.20180 -0.19436 -0.08749 -0.05553 -0.03257 -0.01413 0.05670 0.06617 0.06769 0.08752 0.09491 0.10048 0.10763 0.10981 0.11285 0.11374 0.11784 0.12075 0.13309 0.14199 0.14812 0.15597 0.15962 0.16602 0.17766 0.17846 0.17969 0.18186 0.18675 0.19164 0.19563 0.20367 0.20510 0.20854 0.21549 0.21979 0.22773 0.23047 0.23702 0.24415 0.24861 0.25633 0.27013 0.27458 0.28219 0.28486 0.29427 0.29728 0.30440 0.30705 0.31343 0.31631 0.32416 0.32659 0.33313 0.33774 0.34210 0.34628 0.35660 0.35691 0.36288 0.37055 0.38520 0.39182 0.39935 0.40413 0.40840 0.41220 0.41707 0.42023 0.42230 0.43112 0.44478 0.45517 0.46201 0.46661 0.47123 0.47328 0.48735 0.49296 0.50199 0.51950 0.52773 0.53941 0.54747 0.57282 0.59579 0.59703 0.60681 0.61654 0.62526 0.63428 0.64419 0.65055 0.66340 0.66598 0.69174 0.70878 0.71505 0.73293 0.74162 0.76091 0.77298 0.80355 0.80954 0.84299 0.86433 0.87320 0.88116 0.90705 0.91695 0.92753 0.93959 0.94496 0.95528 0.95854 0.97619 0.99770 1.01165 1.03635 1.05282 1.06366 1.09409 1.10435 1.10841 1.12139 1.13624 1.15164 1.16129 1.17922 1.18232 1.21466 1.22085 1.24492 1.25987 1.29348 1.30916 1.33102 1.35094 1.38545 1.41513 1.43150 1.46438 1.49235 1.54011 1.59446 22.32983 22.44312 22.46545 22.46840 22.48805 22.57809 22.59233 22.60285 22.61691 22.65620 22.66476 22.67468 22.68365 22.73716 31.45161 31.49331 31.52006 31.52221 31.56731 31.59868 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 N N N N N N 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 -0.361957 -0.125667 -0.121329 -0.124149 -0.581590 -0.004409 -0.039949 -0.424768 -0.452079 -0.400820 -0.413201 -0.376898 0.039125 0.038743 -0.009779 0.288734 -0.277214 -0.438702 -0.194159 -0.336195 0.246926 0.193068 0.234966 0.218559 0.201646 0.203819 0.205029 0.185134 0.210044 0.193553 0.203527 0.320892 0.278306 0.282967 0.335746 0.331848 0.229487 0.240746 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 N N N N N N C C C C C C C C C C C C C C -0.041066 -0.125667 -0.121329 -0.124149 0.086003 -0.004409 0.206977 0.003267 -0.031874 0.008028 -0.018023 0.020182 0.039125 0.038743 -0.009779 0.288734 0.001092 -0.155735 0.035328 -0.095449 0.00000 1.89527714e+00 7.97316831e-02 -1.16472945e-01 2.65785110e+02 8.47317029e+00 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