Gaussian 09 GINC-KIMIK2027 CBGUSER 000249134 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31556.inp" -scrdir="/scratch/" chk=000249134.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 000249134 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 7 18 18 29 30 18 31 32 7 8 10 7 9 11 12 19 13 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.3755 1.3058 1.3336 1.4272 1.0151 1.0204 1.4193 1.0192 1.0127 1.4922 1.404 1.4027 1.4877 1.4026 1.4039 1.3966 1.0898 1.3978 1.0909 1.3979 1.0896 1.3968 1.0895 1.3994 1.0887 1.3983 1.0882 1.3981 1.0885 1.3992 1.0882 1.0882 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 18 18 29 18 18 31 7 7 8 7 7 9 1 1 5 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 3 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 18 29 30 30 31 32 32 8 10 10 9 11 11 5 6 6 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 3 4 4 118.6578 116.4776 115.076 113.7999 110.8085 114.7254 116.969 111.8714 119.4315 120.5527 120.0154 120.4613 119.6232 119.9153 115.6835 128.5344 115.7821 119.8134 119.9296 120.257 119.8662 119.8062 120.3227 119.8243 119.8515 120.3236 119.9221 119.9246 120.1532 120.1924 119.8332 119.9743 120.1886 119.7932 120.0178 120.1783 119.8118 120.0098 120.1319 119.8689 119.9992 119.9757 119.98 120.0443 119.9743 120.038 119.9876 116.7654 128.4378 114.7435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 1 1 29 29 30 30 31 31 32 32 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 7 7 18 18 18 18 18 18 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 5 6 3 4 2 4 2 4 2 3 2 3 1 6 1 6 12 19 12 19 14 21 14 21 1 5 1 5 13 20 13 20 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 -170.8139 -178.3589 1.7155 -168.2099 14.6058 -135.5169 42.0549 -6.0936 171.4782 -18.4206 164.3476 -152.4064 30.3617 129.1979 -50.8667 -51.0332 128.9022 179.7765 -0.2273 0.0063 -179.9975 -179.5877 0.7076 0.1799 -179.5248 -51.0255 129.0489 129.0996 -50.826 -179.5234 1.2874 0.3512 -178.8381 179.85 -0.2279 -0.0255 179.8965 -0.1772 179.8316 179.8266 -0.1645 -0.3581 179.897 178.827 -0.9179 -0.196 179.9158 179.5073 -0.3809 -0.2946 179.7534 179.7835 -0.1684 0.1617 -179.8816 -179.8471 0.1096 0.0386 -179.8555 179.783 -0.1112 0.0258 -179.9309 179.9138 -0.0429 0.2889 -179.8169 -179.7592 0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8348 LenP2D= 27375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.76D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00318 0.01186 0.01275 0.01503 0.01557 0.01744 0.01774 0.01966 0.02049 0.02056 0.02079 0.02080 0.02089 0.02098 0.02105 0.02106 0.02107 0.02111 0.02113 0.02115 0.02117 0.02118 0.02137 0.02369 0.02723 0.03052 0.03412 0.04644 0.09739 0.13097 0.15495 0.15963 0.15975 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16019 0.16038 0.16204 0.20352 0.21910 0.21949 0.21987 0.22006 0.22721 0.23387 0.24233 0.24834 0.25030 0.25784 0.27066 0.28705 0.32532 0.34587 0.34784 0.34863 0.34909 0.34971 0.34989 0.34995 0.35015 0.35029 0.35036 0.35824 0.38384 0.40875 0.41152 0.41485 0.41592 0.42300 0.42843 0.43975 0.44650 0.44919 0.45103 0.45405 0.45424 0.45747 0.45768 0.45925 0.46103 0.46675 0.50394 0.52959 0.63755 0.68667 RFO step: Lambda=-6.01232098D-08. 1 2 0.00064152 0.00000032 0.00000415 0.00000415 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 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 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 2.66485 2.51613 2.55104 2.61300 1.91941 1.92322 2.60255 1.93690 1.91871 2.82435 2.68990 2.69150 2.82911 2.68877 2.69081 2.66825 2.06956 2.66620 2.06404 2.66356 2.06850 2.66733 2.07051 2.67192 2.07130 2.67377 2.07151 2.67610 2.07179 2.67231 2.07122 2.07103 2.07132 2.06119 1.91992 2.13207 2.02829 2.08969 1.97496 2.15357 2.12020 2.11647 2.10336 2.06305 2.12966 2.08971 2.06381 2.00562 2.19484 2.08267 2.10905 2.08502 2.08898 2.10635 2.07836 2.09847 2.11036 2.06488 2.10790 2.11231 2.08269 2.08812 2.10088 2.08779 2.09450 2.10324 2.08732 2.09260 2.10033 2.09053 2.09228 2.09670 2.08970 2.09679 2.08268 2.10029 2.10020 2.08376 2.09984 2.09959 2.04475 2.16001 2.07841 3.10020 3.09127 -0.03822 3.03590 -0.11122 2.83506 -0.30127 -0.03173 3.11512 0.04428 -3.10294 2.90978 -0.23745 2.61585 -0.53700 -0.49875 2.63158 -3.10894 0.01484 0.00626 3.13004 3.11216 -0.04010 -0.00325 3.12768 -0.71754 2.43663 2.41956 -0.70944 -3.13196 0.01364 0.01405 -3.12353 -3.13510 -0.00613 0.00218 3.13115 -0.00517 3.13136 -3.12891 0.00762 -0.01932 3.12869 3.11821 -0.01696 -0.00088 3.13117 -3.13155 0.00050 -0.01329 3.13011 3.14096 0.00118 0.00091 -3.13610 -3.13560 0.01057 0.00802 -3.13324 -3.14001 0.00192 0.00209 3.13910 -3.12995 0.00707 0.00815 -3.13378 -3.13526 0.00600 0.00006 -0.00006 -0.00005 0.00004 0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 0.00002 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0.00002 0.00003 2.66505 2.51602 2.55097 2.61304 1.91938 1.92322 2.60259 1.93694 1.91866 2.82429 2.68995 2.69144 2.82923 2.68869 2.69073 2.66815 2.06954 2.66615 2.06405 2.66355 2.06849 2.66735 2.07049 2.67194 2.07128 2.67376 2.07150 2.67603 2.07177 2.67226 2.07121 2.07103 2.07131 2.06111 1.91963 2.13233 2.02841 2.08971 1.97490 2.15370 2.12037 2.11646 2.10335 2.06308 2.12957 2.08968 2.06393 2.00576 2.19472 2.08264 2.10902 2.08496 2.08907 2.10630 2.07835 2.09853 2.11036 2.06490 2.10788 2.11224 2.08274 2.08814 2.10088 2.08786 2.09443 2.10323 2.08738 2.09257 2.10031 2.09053 2.09230 2.09668 2.08972 2.09678 2.08271 2.10024 2.10022 2.08381 2.09980 2.09958 2.04470 2.15992 2.07855 3.09994 3.09129 -0.03832 3.03659 -0.11107 2.83660 -0.29922 -0.03185 3.11552 0.04470 -3.10307 2.91118 -0.23659 2.61624 -0.53650 -0.49854 2.63190 -3.10908 0.01474 0.00631 3.13013 3.11225 -0.03999 -0.00334 3.12761 -0.71834 2.43572 2.41886 -0.71027 -3.13193 0.01370 0.01400 -3.12356 -3.13512 -0.00617 0.00224 3.13120 -0.00514 3.13133 -3.12892 0.00755 -0.01931 3.12867 3.11821 -0.01700 -0.00083 3.13119 -3.13151 0.00051 -0.01332 3.13005 3.14095 0.00113 0.00084 -3.13613 -3.13560 0.01061 0.00804 -3.13323 -3.13996 0.00196 0.00211 3.13909 -3.12989 0.00708 0.00814 -3.13378 -3.13524 0.00603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.002106 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.962532e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 7 18 18 29 30 18 31 32 7 8 10 7 9 11 12 19 13 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.4102 1.3315 1.35 1.3827 1.0157 1.0177 1.3772 1.025 1.0153 1.4946 1.4234 1.4243 1.4971 1.4228 1.4239 1.412 1.0952 1.4109 1.0922 1.4095 1.0946 1.4115 1.0957 1.4139 1.0961 1.4149 1.0962 1.4161 1.0963 1.4141 1.096 1.0959 1.0961 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 18 18 29 18 18 31 7 7 8 7 7 9 1 1 5 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 3 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 18 29 30 30 31 32 32 8 10 10 9 11 11 5 6 6 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 3 4 4 118.0977 110.0034 122.1585 116.2126 119.7302 113.1567 123.3902 121.4785 121.2648 120.5135 118.2042 122.0205 119.7313 118.2477 114.9134 125.7551 119.328 120.8394 119.4628 119.69 120.6852 119.0811 120.2332 120.9147 118.3088 120.7736 121.0264 119.3291 119.6406 120.3716 119.6216 120.0061 120.507 119.5947 119.8973 120.3401 119.7788 119.8788 120.1321 119.7307 120.137 119.329 120.338 120.3326 119.3909 120.3117 120.2974 117.1556 123.7595 119.0842 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 2 2 1 1 29 29 30 30 31 31 32 32 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 7 7 18 18 18 18 18 18 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 18 5 6 3 4 2 4 2 4 2 3 2 3 1 6 1 6 12 19 12 19 14 21 14 21 1 5 1 5 13 20 13 20 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 177.6282 177.117 -2.1898 173.9443 -6.3725 162.4369 -17.2617 -1.8182 178.4831 2.5372 -177.7853 166.7178 -13.6047 149.8772 -30.7681 -28.5761 150.7786 -178.1291 0.8503 0.3589 179.3383 178.3135 -2.2974 -0.1863 179.2028 -41.1123 139.6089 138.6308 -40.648 -179.4482 0.7817 0.805 -178.9651 -179.6279 -0.351 0.1249 179.4018 -0.2963 179.4137 -179.2734 0.4366 -1.107 179.2607 178.6605 -0.9718 -0.0506 179.4026 -179.4246 0.0285 -0.7614 179.3421 179.964 0.0674 0.0521 -179.6855 -179.6567 0.6057 0.4595 -179.5213 -179.9093 0.1099 0.1198 179.8574 -179.3328 0.4048 0.4667 -179.5524 -179.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.375526 0.000000 3.594133 2.351562 0.000000 2.847325 2.479180 2.397309 0.000000 2.370751 3.651498 5.954505 4.980712 0.000000 2.517698 2.892812 5.082785 5.153094 2.524072 0.000000 1.305774 2.306486 4.656902 4.127481 1.492156 1.487719 0.000000 3.500070 4.680110 6.969826 6.186180 1.404038 3.037484 2.501357 0.000000 3.166293 3.049813 4.855915 5.517249 3.663871 1.402648 2.509285 3.923550 0.000000 2.955512 4.285146 6.432596 4.979175 1.402673 3.663534 2.514340 2.430872 4.911996 0.000000 3.616079 4.047955 6.174358 6.143059 3.039064 1.403931 2.499830 3.444224 2.429531 3.924912 0.000000 4.682022 5.950697 8.215690 7.183376 2.423102 4.367584 3.784775 1.396552 5.292382 2.800037 4.539386 0.000000 4.516592 4.269605 5.798338 6.743315 4.822671 2.423654 3.789727 4.909326 1.397836 6.059579 2.798918 6.192555 0.000000 4.293654 5.648350 7.769046 6.180915 2.423246 4.822703 3.794468 2.800274 6.059698 1.397932 4.911864 2.422419 7.135981 0.000000 4.840047 5.026509 6.933127 7.259448 4.369568 2.424520 3.783165 4.539853 2.800199 5.293895 1.396761 5.568538 2.422324 6.195336 0.000000 5.003404 6.358872 8.568728 7.183589 2.798383 5.108850 4.290482 2.423698 6.219438 2.423630 5.171187 1.399386 7.194647 1.398126 6.316128 0.000000 5.206422 5.119856 6.771814 7.523642 5.109637 2.799454 4.287135 5.169618 2.423789 6.220033 2.422944 6.314152 1.398262 7.195868 1.399158 7.238504 0.000000 2.303555 1.333620 1.427226 1.419299 4.668751 4.214369 3.489897 5.773684 4.327973 5.039996 5.305581 6.954776 5.483762 6.363352 6.278535 7.209634 6.357297 0.000000 3.750581 4.714708 6.942837 6.519971 2.164689 2.826111 2.704421 1.089808 3.363812 3.417745 3.362879 2.161439 4.228513 3.890078 4.231932 3.412607 4.603067 5.896138 0.000000 2.999462 2.691551 4.259119 5.086360 3.933438 2.163052 2.720042 4.203917 1.090938 5.180921 3.417121 5.584039 2.164231 6.351003 3.891013 6.521198 3.413950 3.846547 3.616019 0.000000 2.793816 3.989851 5.947839 4.305526 2.162434 3.930191 2.724850 3.417206 5.179363 1.089577 4.198905 3.889587 6.348310 2.163197 5.578714 3.412599 6.516961 4.543320 4.316033 5.416894 0.000000 3.801556 4.460631 6.641119 6.241130 2.828937 2.164260 2.705409 3.364757 3.416416 3.366500 1.089470 4.233230 3.888386 4.232983 2.160244 4.606647 3.411017 5.623936 3.601981 4.315998 3.610104 0.000000 5.593264 6.802851 9.049323 8.139590 3.409747 5.052104 4.655850 2.155983 5.811202 3.888700 5.184966 1.088667 6.575777 3.408778 6.035912 2.160036 6.677791 7.844353 2.487274 6.092258 4.978245 4.973461 0.000000 5.241987 4.814076 6.008001 7.259999 5.739784 3.409235 4.663555 5.753086 2.156360 7.017115 3.887162 7.034650 1.088245 8.098003 3.408758 8.107500 2.159140 5.920034 4.967259 2.489381 7.303945 4.976630 7.337801 0.000000 5.007850 6.327104 8.317548 6.513140 3.409337 5.740286 4.669056 3.888777 7.017699 2.156860 5.755968 3.409068 8.098565 1.088504 7.037645 2.159147 8.109170 6.893245 4.978582 7.306380 2.489205 4.971870 4.307983 9.079778 0.000000 5.732765 5.974169 7.860664 8.097196 5.054094 3.410597 4.654476 5.186089 3.888436 5.812683 2.156201 6.036773 3.408488 6.579187 1.088243 6.680763 2.159746 7.188475 4.972952 4.979223 6.085285 2.485983 6.460917 4.307614 7.341298 0.000000 6.067517 7.430059 9.613576 8.140014 3.886599 6.164404 5.378689 3.408800 7.261525 3.409427 6.146112 2.159724 8.189753 2.159276 7.225396 1.088216 8.175679 8.243117 4.310339 7.567952 4.311439 5.530672 2.487077 9.094227 2.487376 7.501934 0.000000 6.277751 6.114025 7.607557 8.515828 6.165112 3.887555 5.375232 6.144385 3.409381 7.262130 3.408238 7.223297 2.159236 8.191087 2.159505 8.175724 1.088102 7.311242 5.526875 4.312460 7.563373 4.308854 7.498620 2.487354 9.096040 2.487113 9.070659 0.000000 4.330003 3.141182 1.015058 2.599366 6.685562 5.844820 5.415887 7.788759 5.697638 7.021303 6.822116 9.005153 6.569767 8.354823 7.558579 9.257529 7.449091 2.072513 7.830203 5.187826 6.410093 7.217196 9.883937 6.787594 8.809173 8.421177 10.289905 8.247090 0.000000 3.817450 2.455661 1.020429 3.291415 6.077422 4.794402 4.668147 6.992088 4.339413 6.729789 5.864308 8.311173 5.108824 8.094538 6.447105 8.799114 6.120262 2.062444 6.828141 3.753148 6.340246 6.469047 9.086590 5.205982 8.731064 7.389487 9.869221 6.878752 1.675572 0.000000 2.535889 2.695737 3.288781 1.019177 4.349305 4.999783 3.766333 5.559094 5.554400 4.185240 5.951345 6.433493 6.860658 5.298964 7.182148 6.325379 7.579033 2.064752 6.018607 5.186529 3.522901 5.925122 7.409319 7.471811 5.587670 7.991380 7.242150 8.618876 3.600587 4.100140 0.000000 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6.000284 1.423435 3.042331 2.543265 0.000000 3.136356 2.928174 4.808652 5.192213 3.801234 1.422834 2.554340 4.166566 0.000000 2.842914 4.223095 6.193622 4.584602 1.424280 3.835792 2.534563 2.443578 5.056682 0.000000 3.686426 4.108824 6.277370 6.218137 3.065622 1.423917 2.526513 3.169222 2.443306 4.254341 0.000000 4.803670 6.109614 8.343431 6.949576 2.465862 4.435591 3.839448 1.411975 5.572269 2.820733 4.386227 0.000000 4.512678 4.175122 5.790177 6.502287 4.969131 2.462516 3.845438 5.098313 1.410893 6.278859 2.817113 6.451784 0.000000 4.226265 5.619310 7.545321 5.771799 2.465364 5.010926 3.832128 2.821527 6.263773 1.409494 5.221474 2.442570 7.417657 0.000000 4.910737 5.069635 7.050186 7.344239 4.438878 2.468144 3.830484 4.334464 2.825195 5.657163 1.411492 5.473571 2.442451 6.567730 0.000000 5.045245 6.437994 8.527441 6.860538 2.856570 5.262151 4.350804 2.451866 6.488118 2.451250 5.284642 1.413920 7.500426 1.416133 6.497751 0.000000 5.252326 5.104499 6.845745 7.474105 5.236838 2.855359 4.352231 5.178428 2.453433 6.539544 2.448685 6.419786 1.414896 7.557783 1.414125 7.514763 0.000000 2.261276 1.349952 1.382741 1.377208 4.636994 4.209003 3.494470 5.886245 4.193884 4.853149 5.438611 7.031166 5.398268 6.191388 6.408487 7.169909 6.399123 0.000000 3.979018 4.979873 7.285740 6.430770 2.181526 2.727909 2.756932 1.095162 3.633673 3.438413 2.778880 2.173679 4.367570 3.916623 3.703527 3.440842 4.407580 6.127584 0.000000 2.926373 2.484015 4.123989 4.553377 4.089017 2.174435 2.765528 4.599520 1.092244 5.231437 3.432676 5.987163 2.176122 6.483777 3.917328 6.812090 3.443019 3.564567 4.167308 0.000000 2.547815 3.803189 5.515447 3.833713 2.169189 4.117232 2.721938 3.429845 5.251853 1.094604 4.668810 3.915231 6.531640 2.182569 6.073776 3.447545 6.887520 4.210004 4.335758 5.313503 0.000000 3.907835 4.580248 6.782561 6.448977 2.786988 2.180918 2.724975 2.856597 3.437415 3.758830 1.095664 3.854635 3.912767 4.560474 2.173127 4.608789 3.438739 5.836575 2.760717 4.339539 4.243212 0.000000 5.757827 7.009808 9.272128 7.945540 3.454181 5.084607 4.715080 2.173702 6.115999 3.916789 4.893969 1.096084 6.833738 3.438278 5.781726 2.179595 6.696857 7.982767 2.496189 6.584244 5.011269 4.407982 0.000000 5.221274 4.681529 5.959381 6.923680 5.907423 3.451365 4.724623 6.037120 2.172533 7.209129 3.913293 7.387441 1.096197 8.370314 3.437092 8.456543 2.179396 5.765159 5.267323 2.502301 7.418596 5.008952 7.732086 0.000000 4.890694 6.241623 7.968358 6.047071 3.455024 5.960599 4.706677 3.917821 7.211206 2.173381 6.179858 3.437293 8.399602 1.096344 7.537658 2.180432 8.551253 6.636610 5.012942 7.378251 2.514071 5.471554 4.346555 9.347860 0.000000 5.821828 6.048370 8.014299 8.283126 5.098918 3.456572 4.700135 4.860696 3.921185 6.223143 2.174412 5.815628 3.438676 6.991120 1.096043 6.820930 2.181151 7.375369 4.268783 5.013268 6.686441 2.496917 6.015976 4.347105 7.930277 0.000000 6.113483 7.513279 9.564328 7.807016 3.952511 6.331261 5.446727 3.445718 7.552144 3.444814 6.273647 2.183035 8.526182 2.184973 7.428252 1.095944 8.481673 8.198741 4.346100 7.882310 4.355564 5.543427 2.515646 9.481211 2.515781 7.662520 0.000000 6.330196 6.100989 7.693754 8.487642 6.302859 3.951452 5.448312 6.155432 3.446600 7.607262 3.443194 7.335943 2.183759 8.587562 2.182912 8.476855 1.096094 7.361637 5.325184 4.348830 7.967304 4.344921 7.514828 2.514499 9.586244 2.517390 9.407712 0.000000 4.363349 3.255849 1.015706 2.633256 6.741820 6.062109 5.556039 7.967525 5.727839 6.909033 7.271694 9.121253 6.697273 8.212168 8.050249 9.237843 7.804029 2.106826 8.141486 4.958506 6.178478 7.766319 10.058989 6.782442 8.558998 9.023501 10.246058 8.631199 0.000000 3.844388 2.465519 1.017726 3.276877 6.148912 4.894104 4.767431 7.288392 4.431057 6.588179 5.988931 8.569198 5.218953 7.980677 6.584635 8.881250 6.255196 2.047172 7.306290 3.823271 5.991899 6.597365 9.450451 5.307188 8.488361 7.535341 9.948252 7.019869 1.758605 0.000000 2.153937 2.537249 3.261665 1.024965 3.913016 4.659458 3.393305 5.192049 5.071562 3.665651 5.829278 6.041296 6.451445 4.793985 7.061337 5.882775 7.334761 2.014314 5.726859 4.540541 2.961519 5.944906 7.050099 6.988515 5.073692 7.964916 6.808167 8.393064 3.634002 4.054383 0.000000 3.598269 3.323513 2.643838 1.015335 5.634010 5.994119 4.924992 6.938731 6.160467 5.353983 7.189125 7.817340 7.439655 6.452527 8.307240 7.614310 8.424715 2.113460 7.414868 5.488761 4.511507 7.388642 8.829064 7.811754 6.588362 9.232955 8.508021 9.420972 2.533975 3.643833 1.779973 0.000000 0.4304010 0.3493911 0.2025122 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8343 LenP2D= 27316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.571574112852 -759.653119830443 -0.081545717591 -759.819975798210 -0.166855967768 -759.821640076683 -0.001664278473 -759.847270101959 -0.025630025276 -759.849588627561 -0.002318525603 -759.849792571595 -0.000203944034 -759.849805491008 -0.000012919413 -759.849806559266 -0.000001068258 -759.849891101049 -0.000084541783 -759.849890938029 0.000000163020 -759.849891277895 -0.000000339866 -759.849891323230 -0.000000045334 -759.849891331652 -0.000000008422 -759.849891332102 -0.000000000451 -759.849891332090 0.000000000012 -759.849891332110 -0.000000000020 -759.849891332 17 7.566168569408e+02 -4.145193654032e+03 1.440545403245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10614918e-01 -7.14621455e-01 8.04018911e-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 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 0.010301671 -0.028644788 0.001162845 -0.026425125 0.004082203 -0.005202732 0.015229790 0.001799189 0.012026650 0.001277704 0.018984477 -0.011159471 -0.015161768 -0.000691383 0.000816462 -0.001258841 -0.014528359 -0.005068694 0.013735367 0.011101499 0.002739383 -0.001067134 0.006898762 -0.002152231 -0.006824840 -0.001899518 -0.007632017 -0.001234793 -0.007177174 0.003124090 0.005761091 -0.000867860 0.004559330 0.005589789 0.006268241 -0.006138097 -0.005409186 0.001876956 -0.007762316 0.002889152 -0.007575239 0.006131394 0.002539544 0.005047194 0.008100722 0.011108795 -0.000228316 0.000208211 -0.003973435 0.010002564 0.002006222 -0.009373281 -0.008042567 0.000545497 -0.002062968 0.002563299 -0.001840395 -0.000036499 -0.001427946 -0.000865347 -0.003325258 -0.001377299 0.001397937 0.002941323 -0.001803778 0.002331844 0.003033516 0.002823466 -0.002872553 -0.003318455 0.002311168 -0.003592576 0.002527686 -0.003244621 0.003324538 0.001338264 0.002934956 0.004195074 0.005373595 -0.000173382 0.000479232 -0.002011498 0.005100075 0.000701838 -0.004062346 -0.011028664 0.001864042 0.005240339 0.005179342 -0.004966863 0.006000152 0.007427914 0.006394300 -0.009342349 -0.005690414 -0.002856320 0.028644788 0.007290758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.867480198796 -759.867490299889 -0.000010101093 -759.867490086753 0.000000213136 -759.867490382645 -0.000000295892 -759.867490388096 -0.000000005451 -759.867490392053 -0.000000003957 -759.867490392271 -0.000000000218 -759.867490392300 -0.000000000028 -759.867490392313 -0.000000000013 -759.867490392 9 7.560405361733e+02 -4.136954243933e+03 1.436925490975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.15984 0.83017 0.88767 0.80469 0.89079 1.11947 0.86817 0.01077 0.27107 0.32147 1.15984 0.83023 0.89032 0.78449 0.86875 1.03558 0.98222 0.05619 0.20654 0.34853 1.15905 0.83140 0.82086 0.71916 0.94703 1.02089 1.19052 0.18309 0.24434 0.50807 1.15905 0.83141 0.82146 0.71546 1.00496 0.95478 1.20063 0.23880 0.15772 0.54121 1.17438 0.81384 0.75354 0.46726 0.90052 0.89832 0.79449 -0.11378 -0.13684 0.13306 1.17436 0.81389 0.75328 0.44530 0.86508 0.88361 0.85035 0.00216 -0.06600 -0.03965 1.17436 0.81388 0.76095 0.41594 0.90121 0.88131 0.79060 -0.02013 0.08389 0.24098 1.17439 0.81398 0.75207 0.56439 0.91935 0.90584 0.78488 0.03474 0.19750 0.23313 1.17441 0.81398 0.75680 0.54765 0.83687 0.91886 0.84746 0.14504 0.07376 0.22987 1.17439 0.81400 0.75289 0.55517 0.93038 0.89252 0.78428 0.08408 0.18247 0.22841 1.17440 0.81397 0.75278 0.56225 0.86174 0.89843 0.84656 0.21906 0.05846 0.19539 1.17441 0.81414 0.75470 0.51977 0.92344 0.89612 0.78608 0.04783 0.09906 0.21825 1.17441 0.81414 0.75326 0.52895 0.85576 0.90113 0.85044 0.21006 0.01524 0.14842 1.17441 0.81413 0.75395 0.52544 0.91860 0.89938 0.78725 -0.00621 0.13854 0.22556 1.17441 0.81415 0.75406 0.51991 0.84642 0.90760 0.85329 0.10569 0.08990 0.17051 1.17442 0.81417 0.75492 0.53335 0.93542 0.88302 0.78221 0.14432 0.02958 0.19716 1.17443 0.81416 0.75540 0.53437 0.84332 0.91682 0.83950 0.12351 0.14812 0.09367 1.17449 0.81455 0.79588 0.14448 0.84515 0.87858 0.79093 0.00230 0.11845 0.17181 0.51510 0.22922 0.51408 0.22616 0.51401 0.23595 0.51548 0.22846 0.51645 0.25987 0.51678 0.26197 0.51667 0.26227 0.51646 0.25976 0.51627 0.25834 0.51640 0.25862 0.49385 0.19696 0.48590 0.17708 0.47224 0.16415 0.49396 0.20301 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 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 -0.164111 -0.162704 -0.624411 -0.625475 0.315195 0.317620 -0.042987 -0.380254 -0.344699 -0.398597 -0.383034 -0.233793 -0.251815 -0.231062 -0.235933 -0.248566 -0.243301 0.263391 0.255675 0.259759 0.250037 0.256063 0.223674 0.221250 0.221061 0.223780 0.225389 0.224977 0.309190 0.337026 0.363616 0.303038 0.00000 -1.03464855e+00 -1.25924450e+00 -2.68133796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6298 -3.2007 -0.6815 4.1982 -82.2118 -77.8933 -108.1174 12.7962 6.9382 2.3070 7.1957 11.5142 -18.7099 12.7962 6.9382 2.3070 -50.4351 -80.0378 -0.0207 -62.2318 -57.8407 -25.0085 1.1996 7.8229 -3.4237 -16.6619 -2989.0508 -2411.9658 -358.8476 255.8182 -75.8299 196.2650 14.0936 -181.8549 -96.2112 -832.0753 -712.2522 -567.2340 -27.7626 29.5301 -3.0852 0 -759.8674904 6.074E-9 2.594E-5 5.3498453,8.5605263,-13.9103715,9.5136279,5.1583546,1.7152063 C01 [X(C14H14N4)] -1.0346486 -1.2592445 -0.2681338 @ 0.000085502 0.000012721 -0.000006862 -0.000105718 0.000005235 -0.000018318 0.000002769 -0.000001520 -0.000025787 0.000005227 -0.000023568 -0.000042291 0.000009806 -0.000026224 0.000007607 -0.000031071 0.000080689 0.000009404 -0.000010014 -0.000098661 -0.000002025 0.000041052 0.000019480 -0.000009488 0.000004133 -0.000000712 -0.000004499 -0.000027397 0.000023348 -0.000007892 0.000004555 -0.000034299 -0.000002821 -0.000032708 0.000020370 0.000001005 -0.000000376 -0.000015399 -0.000000711 0.000027999 0.000009818 -0.000007480 -0.000013640 0.000013507 -0.000004424 -0.000020152 -0.000026076 0.000010486 0.000014272 -0.000012175 0.000014796 0.000058608 0.000052653 0.000077095 -0.000006247 -0.000004680 0.000006298 0.000002302 -0.000001663 0.000004963 0.000004721 -0.000000648 -0.000003887 -0.000004914 0.000001851 0.000000376 0.000004488 -0.000005569 0.000002752 0.000002498 0.000004577 0.000005335 -0.000001698 0.000004135 -0.000001558 -0.000006374 -0.000002666 0.000003779 0.000000924 0.000007067 -0.000000548 -0.000002658 -0.000002128 0.000004434 -0.000016484 -0.000008895 -0.000005363 -0.000020635 0.000010492 -0.000002786 0.000031935 0.000001365 0.000006594 -0.000000705 -0.000002427 -0.000008184 224.1765999999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249134 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32691.inp" -scrdir="/scratch/" chk=000249134-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 000249134 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000038 0.054362 0.020564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.675194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.1207522463 208 488 208 63 63 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 32 32 32 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 0 224.1765999999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410176 0.000000 3.546902 2.332003 0.000000 2.607500 2.405280 2.379082 0.000000 2.383940 3.693895 5.926955 4.711557 0.000000 2.518665 2.870958 5.100228 4.998755 2.582057 0.000000 1.331477 2.351607 4.670472 3.933636 1.494580 1.497103 0.000000 3.645274 4.854957 7.143303 6.000284 1.423435 3.042331 2.543265 0.000000 3.136355 2.928174 4.808652 5.192213 3.801233 1.422834 2.554341 4.166566 0.000000 2.842914 4.223095 6.193621 4.584602 1.424280 3.835792 2.534562 2.443577 5.056682 0.000000 3.686427 4.108825 6.277370 6.218137 3.065622 1.423917 2.526513 3.169223 2.443307 4.254341 0.000000 4.803671 6.109614 8.343431 6.949577 2.465863 4.435592 3.839448 1.411975 5.572270 2.820734 4.386227 0.000000 4.512678 4.175123 5.790178 6.502287 4.969131 2.462515 3.845438 5.098313 1.410893 6.278859 2.817113 6.451784 0.000000 4.226266 5.619310 7.545321 5.771800 2.465364 5.010926 3.832128 2.821526 6.263774 1.409495 5.221475 2.442571 7.417658 0.000000 4.910738 5.069635 7.050186 7.344239 4.438879 2.468144 3.830485 4.334465 2.825195 5.657163 1.411492 5.473571 2.442450 6.567731 0.000000 5.045246 6.437994 8.527441 6.860538 2.856571 5.262151 4.350804 2.451865 6.488117 2.451251 5.284642 1.413920 7.500426 1.416134 6.497752 0.000000 5.252326 5.104499 6.845744 7.474105 5.236837 2.855359 4.352231 5.178428 2.453433 6.539543 2.448684 6.419786 1.414895 7.557783 1.414125 7.514762 0.000000 2.261276 1.349952 1.382741 1.377208 4.636994 4.209003 3.494470 5.886245 4.193883 4.853148 5.438611 7.031167 5.398268 6.191388 6.408487 7.169909 6.399122 0.000000 3.979018 4.979873 7.285740 6.430770 2.181525 2.727909 2.756932 1.095163 3.633673 3.438413 2.778880 2.173679 4.367569 3.916623 3.703527 3.440841 4.407580 6.127583 0.000000 2.926373 2.484015 4.123989 4.553377 4.089016 2.174435 2.765528 4.599520 1.092243 5.231436 3.432676 5.987163 2.176122 6.483777 3.917328 6.812090 3.443018 3.564566 4.167308 0.000000 2.547815 3.803189 5.515447 3.833713 2.169189 4.117233 2.721937 3.429845 5.251853 1.094604 4.668811 3.915232 6.531640 2.182569 6.073777 3.447546 6.887520 4.210003 4.335758 5.313503 0.000000 3.907835 4.580248 6.782560 6.448977 2.786989 2.180919 2.724975 2.856597 3.437416 3.758829 1.095665 3.854636 3.912767 4.560475 2.173127 4.608789 3.438739 5.836575 2.760718 4.339539 4.243212 0.000000 5.757827 7.009807 9.272127 7.945540 3.454181 5.084606 4.715080 2.173702 6.115998 3.916788 4.893968 1.096084 6.833738 3.438278 5.781726 2.179594 6.696856 7.982766 2.496188 6.584244 5.011269 4.407981 0.000000 5.221274 4.681530 5.959382 6.923680 5.907423 3.451364 4.724623 6.037120 2.172533 7.209128 3.913293 7.387441 1.096198 8.370315 3.437091 8.456542 2.179396 5.765159 5.267323 2.502300 7.418596 5.008953 7.732085 0.000000 4.890694 6.241623 7.968357 6.047070 3.455025 5.960599 4.706676 3.917821 7.211206 2.173382 6.179858 3.437293 8.399601 1.096343 7.537658 2.180432 8.551252 6.636610 5.012942 7.378251 2.514071 5.471554 4.346555 9.347860 0.000000 5.821827 6.048370 8.014299 8.283126 5.098918 3.456572 4.700135 4.860696 3.921186 6.223143 2.174411 5.815627 3.438676 6.991120 1.096043 6.820930 2.181151 7.375369 4.268783 5.013267 6.686441 2.496916 6.015976 4.347105 7.930277 0.000000 6.113484 7.513280 9.564328 7.807017 3.952512 6.331261 5.446727 3.445718 7.552144 3.444815 6.273647 2.183036 8.526183 2.184973 7.428252 1.095944 8.481673 8.198741 4.346101 7.882311 4.355564 5.543427 2.515646 9.481212 2.515781 7.662520 0.000000 6.330196 6.100989 7.693755 8.487642 6.302858 3.951452 5.448312 6.155433 3.446600 7.607261 3.443194 7.335943 2.183758 8.587562 2.182911 8.476855 1.096095 7.361637 5.325184 4.348830 7.967305 4.344922 7.514828 2.514499 9.586244 2.517390 9.407713 0.000000 4.363348 3.255849 1.015706 2.633256 6.741820 6.062109 5.556039 7.967524 5.727838 6.909033 7.271694 9.121254 6.697273 8.212168 8.050249 9.237844 7.804029 2.106826 8.141486 4.958505 6.178478 7.766319 10.058989 6.782441 8.558998 9.023501 10.246058 8.631199 0.000000 3.844388 2.465519 1.017726 3.276877 6.148912 4.894104 4.767431 7.288392 4.431057 6.588178 5.988932 8.569199 5.218954 7.980677 6.584635 8.881250 6.255196 2.047172 7.306290 3.823271 5.991899 6.597365 9.450451 5.307188 8.488360 7.535341 9.948252 7.019869 1.758605 0.000000 2.153938 2.537249 3.261665 1.024965 3.913016 4.659458 3.393306 5.192049 5.071562 3.665651 5.829278 6.041296 6.451445 4.793985 7.061337 5.882776 7.334761 2.014314 5.726859 4.540541 2.961520 5.944907 7.050098 6.988515 5.073692 7.964916 6.808167 8.393065 3.634002 4.054383 0.000000 3.598269 3.323513 2.643837 1.015336 5.634010 5.994119 4.924993 6.938731 6.160467 5.353983 7.189125 7.817341 7.439655 6.452528 8.307240 7.614311 8.424715 2.113461 7.414869 5.488762 4.511507 7.388642 8.829064 7.811755 6.588362 9.232955 8.508022 9.420973 2.533975 3.643833 1.779973 0.000000 C14H14N4 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 0 224.1765999999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s1s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2s3s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4304010 0.3493911 0.2025122 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= 9316 NPrTT= 48006 LenC2= 8343 LenP2D= 27316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.604650511751 -759.678211842448 -0.073561330697 -759.819139173603 -0.140927331156 -759.508442855960 0.310696317643 -759.831107068386 -0.322664212426 -759.866983430662 -0.035876362275 -759.867359419951 -0.000375989289 -759.867391306558 -0.000031886607 -759.867402550895 -0.000011244338 -759.867467838726 -0.000065287831 -759.867466688964 0.000001149762 -759.867468221922 -0.000001532957 -759.867468231055 -0.000000009133 -759.867468265132 -0.000000034078 -759.867468270878 -0.000000005745 -759.867468271066 -0.000000000188 -759.867468271099 -0.000000000034 -759.867468271148 -0.000000000049 -759.867468271 18 7.560407013239e+02 -4.136954521573e+03 1.436925599732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811782. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 8.69D+02 2.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.66D+02 2.87D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.11D-01 6.47D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 3.70D-04 1.49D-03. 71 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 6.27D-08 1.90D-05. 11 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 5.48D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.66D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.380 15.948 239.163 7.420 -7.073 98.842 548.545 69.456 464.214 24.493 -22.662 179.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.900S Sun Feb 4 01:29:53 2018 -14.02203 -14.01465 -14.00454 -13.98365 -10.00567 -9.92609 -9.90567 -9.90445 -9.89750 -9.89715 -9.89690 -9.89677 -9.89560 -9.89455 -9.89444 -9.89417 -9.89252 -9.89108 -0.91861 -0.85773 -0.80810 -0.77451 -0.76150 -0.73442 -0.67396 -0.66462 -0.66109 -0.65990 -0.58417 -0.55208 -0.53797 -0.53277 -0.52621 -0.51528 -0.50070 -0.47713 -0.45814 -0.43826 -0.43094 -0.41502 -0.39902 -0.39125 -0.38585 -0.37419 -0.37024 -0.36283 -0.36078 -0.35946 -0.32425 -0.31530 -0.30756 -0.30034 -0.29445 -0.28802 -0.28465 -0.27746 -0.23196 -0.22638 -0.21915 -0.21527 -0.21232 -0.16798 -0.16161 -0.06606 -0.03348 -0.02889 -0.01928 0.01096 0.04039 0.04404 0.07820 0.10003 0.10359 0.10922 0.11437 0.11955 0.13262 0.13824 0.14338 0.14654 0.14967 0.16407 0.16569 0.17137 0.17760 0.17914 0.18631 0.20592 0.21317 0.22820 0.23003 0.23175 0.24916 0.25636 0.26982 0.27867 0.28575 0.29051 0.29170 0.29728 0.30706 0.31014 0.31452 0.31971 0.33634 0.34670 0.35451 0.36242 0.36892 0.37536 0.37743 0.38031 0.38363 0.38745 0.39745 0.40236 0.40559 0.40693 0.41178 0.41294 0.41757 0.43230 0.44114 0.44245 0.44701 0.45667 0.46002 0.46096 0.46998 0.47328 0.48353 0.49204 0.50933 0.51707 0.52707 0.53238 0.54076 0.54972 0.58075 0.58594 0.61126 0.62232 0.63706 0.63885 0.64883 0.65393 0.67201 0.68027 0.68830 0.71321 0.71643 0.73190 0.73633 0.74742 0.77385 0.78811 0.81149 0.87366 0.89170 0.89569 0.91803 0.92424 0.93076 0.94342 0.95749 0.96782 0.97420 0.98817 0.99892 1.02262 1.05473 1.07367 1.09629 1.11510 1.12832 1.13392 1.14759 1.17131 1.19211 1.20436 1.26514 1.26909 1.30184 1.34318 1.36351 1.40700 1.42825 1.49231 1.50713 1.55364 22.28881 22.37011 22.42639 22.54437 22.56439 22.57302 22.59110 22.63759 22.66949 22.69318 22.69636 22.72488 22.78949 22.78977 31.42414 31.47443 31.52960 31.57841 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 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 -0.163975 -0.162736 -0.624327 -0.625479 0.315134 0.317634 -0.043050 -0.380271 -0.344587 -0.398546 -0.383162 -0.233805 -0.251938 -0.231053 -0.235833 -0.248583 -0.243248 0.263321 0.255676 0.259669 0.250035 0.256129 0.223690 0.221299 0.221071 0.223725 0.225395 0.224949 0.309202 0.337033 0.363598 0.303032 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 N N N N C C C C C C C C C C C C C C -0.163975 -0.162736 0.021908 0.041151 0.315134 0.317634 -0.043050 -0.124595 -0.084917 -0.148511 -0.127033 -0.010115 -0.030639 -0.009982 -0.012108 -0.023188 -0.018299 0.263321 0.00000 -1.26357729e+00 -1.06125007e+00 -7.36625286e-02 2.75379992e+02 1.59483892e+01 2.39163056e+02 7.42019743e+00 -7.07344681e+00 9.88423039e+01 -7.5133 -6.1385 -3.2324 0.0005 0.0005 0.0006 29.8941 50.2485 63.5374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7128 50.2390 63.5275 68.9282 77.3972 86.1524 160.8953 196.9764 220.4137 225.4886 254.2040 282.6743 303.4601 375.2454 400.2267 408.9642 410.6636 444.2860 453.3259 493.4496 518.0183 525.6088 612.5446 615.5461 625.6840 643.0639 649.8581 654.3660 696.0942 701.4711 719.5837 741.8273 781.8980 784.9368 845.6343 854.7319 891.4398 920.6564 927.0909 964.2759 971.3011 980.4027 988.0683 989.2880 991.0509 992.7607 1005.6226 1025.7619 1030.0358 1049.9237 1081.3112 1082.4818 1114.3028 1169.3962 1171.0283 1184.0119 1187.9186 1194.4474 1295.7731 1315.0048 1328.2187 1373.9603 1378.9484 1427.3381 1430.9813 1474.6432 1476.6609 1492.2789 1494.5739 1550.0326 1578.7399 1582.6764 1584.0106 1605.3216 1609.4922 1621.9738 3119.5970 3119.8339 3129.0476 3129.7942 3143.4864 3145.5005 3154.5674 3158.3467 3164.6741 3182.6466 3467.5162 3552.4644 3670.9970 3705.0648 3.9479 4.5039 4.1581 4.7517 4.8605 4.3510 4.2902 1.7048 4.6164 2.3983 3.7670 5.0177 4.6042 3.6463 2.8026 2.2794 1.5866 3.1132 2.9774 4.2172 3.4273 1.2376 6.2577 6.1562 4.0152 2.9226 4.3506 5.1308 1.6347 1.7945 1.6467 3.0040 2.4138 2.5037 1.2546 1.2478 5.0933 1.5555 1.4320 4.2144 1.3948 1.4210 5.2698 4.5741 1.4183 1.3279 2.0231 2.2632 2.0140 2.0546 1.5964 1.6393 2.6579 1.0542 1.0536 2.2367 1.4126 1.1207 2.7138 1.3913 1.5388 6.9521 7.6119 2.4512 2.2943 2.5402 2.3467 3.4445 2.2671 3.1576 5.6835 1.9157 5.6292 5.9400 5.6264 1.4711 1.0844 1.0844 1.0883 1.0886 1.0940 1.0927 1.0953 1.0995 1.1004 1.0955 1.0496 1.0450 1.0979 1.1043 0.0021 0.0067 0.0099 0.0133 0.0172 0.0190 0.0654 0.0390 0.1321 0.0718 0.1434 0.2362 0.2498 0.3025 0.2645 0.2246 0.1576 0.3621 0.3605 0.6050 0.5419 0.2014 1.3834 1.3743 0.9261 0.7121 1.0825 1.2944 0.4667 0.5202 0.5024 0.9740 0.8695 0.9089 0.5286 0.5371 2.3847 0.7768 0.7252 2.3088 0.7753 0.8048 3.0312 2.6375 0.8208 0.7711 1.2054 1.4030 1.2590 1.3344 1.0997 1.1317 1.9444 0.8494 0.8512 1.8475 1.1745 0.9420 2.6846 1.4175 1.5995 7.7324 8.5278 2.9423 2.7680 3.2545 3.0149 4.5194 2.9838 4.4699 8.3462 2.8272 8.3217 9.0191 8.5874 2.2802 6.2180 6.2188 6.2781 6.2829 6.3694 6.3698 6.4220 6.4619 6.4934 6.5376 7.4353 7.7702 8.7175 8.9317 0.4645 4.2416 0.7559 3.6576 0.7464 2.6666 10.1561 62.0708 7.1100 30.5236 20.3917 1.2768 3.2402 65.3675 0.1987 68.3698 221.4176 14.0982 24.9157 5.2053 10.2254 80.9784 0.4536 0.1575 6.1194 55.2965 14.7014 10.1369 66.5445 29.6788 154.0760 8.5217 27.1232 34.0215 1.3156 0.3124 26.8881 9.0895 1.9329 50.5217 1.0204 1.1970 0.5981 0.1902 0.5722 0.1321 2.0283 7.2198 13.7231 11.0292 7.5498 15.4586 62.4194 0.1991 0.3095 21.7796 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