Gaussian 09 GINC-KIMIK2035 CBGUSER 000297654 EM64L-G09RevD.01 21-Apr-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 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23526.inp" -scrdir="/scratch/" chk=000297654.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 000297654 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 15 31 32 3 4 5 6 11 7 13 8 9 10 14 12 16 10 20 12 21 22 15 23 24 18 25 17 26 17 19 27 28 19 29 30 1.4148 1.0098 1.0092 1.4578 1.4548 1.4052 1.4215 1.4182 1.4198 1.4258 1.44 1.4416 1.4372 1.4251 1.4404 1.4246 1.3607 1.0884 1.3596 1.0894 1.0895 1.3921 1.0887 1.0893 1.3779 1.0926 1.3731 1.0912 1.4297 1.3768 1.0891 1.0863 1.417 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 31 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 4 4 12 5 5 10 5 5 12 6 6 8 3 3 15 7 7 9 4 4 18 6 6 17 1 1 11 7 7 19 14 14 15 13 13 19 16 16 18 1 1 1 2 2 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 19 19 19 31 32 32 4 5 5 6 11 11 7 13 13 8 9 9 10 14 14 12 16 16 10 20 20 12 21 21 8 22 22 15 23 23 9 24 24 18 25 25 17 26 26 11 17 17 19 27 27 15 28 28 19 29 29 18 30 30 116.5218 116.5821 112.2382 124.2681 117.827 117.9048 118.8929 123.1443 117.8603 119.2246 123.3883 117.2776 120.8353 120.5969 118.5677 120.1059 119.9343 119.8967 119.8952 120.2442 119.8 120.4701 118.2612 121.2538 120.6688 118.117 121.2025 120.2795 118.4526 121.2384 121.0967 119.3071 119.5846 120.1948 118.4042 121.3691 121.5199 119.1339 119.3201 121.2937 118.5805 120.1228 120.4868 118.9691 120.4572 120.5838 118.8135 120.5982 118.9407 121.1426 119.9167 120.4515 120.4583 119.0862 119.5561 121.0179 119.4159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 4 4 16 16 4 4 12 12 5 5 20 20 5 5 21 21 3 3 23 23 4 4 25 25 6 6 26 26 1 1 11 11 7 7 27 27 13 13 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 11 17 11 17 6 11 6 11 7 13 7 13 8 9 8 9 10 14 10 14 15 23 15 23 12 16 12 16 18 25 18 25 10 20 10 20 12 21 12 21 8 22 8 22 17 26 17 26 9 24 9 24 19 27 19 27 6 22 6 22 7 24 7 24 1 17 1 17 19 29 19 29 15 28 15 28 14 28 14 28 18 30 18 30 16 30 16 30 -22.2233 161.1516 -158.4993 24.8755 165.5394 -18.2246 -14.4059 161.8301 166.164 -17.748 -13.8908 162.1972 12.4181 -167.6539 -167.5307 12.3974 6.9051 -175.9866 -169.5304 7.578 177.4742 -3.7652 -6.2533 172.5073 6.1607 -176.6748 -170.1646 6.9999 178.2144 -3.6586 -5.6267 172.5003 -2.6111 175.9991 177.4594 -3.9304 -2.9549 175.8105 176.9748 -4.2598 3.0808 -178.8711 -174.0286 4.0195 -4.0357 176.5881 173.0787 -6.2974 3.4831 -178.5443 -173.6941 4.2785 -3.6708 177.093 173.4964 -5.7398 -5.371 176.6361 176.061 -1.9319 -5.2079 176.8807 176.0652 -1.8462 -175.3015 1.2732 5.9413 -177.484 0.7911 -179.9342 -177.3325 1.9421 -1.0825 178.9893 178.2841 -1.6441 179.1147 -0.9562 2.4885 -177.5824 -1.3459 179.8169 177.8766 -0.9606 2.803 -178.341 -176.4815 2.3745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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= 9870 NPrTT= 51159 LenC2= 9014 LenP2D= 30139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.01479 0.01520 0.01620 0.01674 0.01704 0.01718 0.01727 0.01767 0.01789 0.01811 0.01898 0.01972 0.01980 0.01998 0.02008 0.02048 0.02055 0.02062 0.02065 0.02083 0.02123 0.02158 0.02174 0.02194 0.02244 0.02248 0.02259 0.03670 0.15566 0.15948 0.15974 0.15979 0.15980 0.15986 0.15992 0.15995 0.15996 0.15999 0.16003 0.16027 0.16155 0.21979 0.22296 0.22393 0.22566 0.22692 0.23509 0.24074 0.24333 0.24540 0.24576 0.24675 0.24986 0.29609 0.34552 0.34656 0.34777 0.34877 0.34889 0.34905 0.34932 0.34972 0.35000 0.35052 0.35213 0.35919 0.36148 0.37294 0.37850 0.39076 0.39254 0.39403 0.39528 0.39756 0.40421 0.41595 0.41838 0.42199 0.43039 0.43503 0.45865 0.46046 0.46174 0.47712 0.49082 0.49970 0.51186 0.51519 0.66896 RFO step: Lambda=-3.56252219D-07. 1 2 3 0.00066201 0.00000116 0.00000000 0.00002370 0.00002368 0.00002368 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 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 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 2.63858 1.91937 1.91870 2.77516 2.77132 2.71683 2.74312 2.70014 2.74197 2.71387 2.72323 2.72601 2.71524 2.70313 2.72236 2.70335 2.61431 2.07107 2.61083 2.07191 2.07202 2.66911 2.06541 2.07168 2.64773 2.06374 2.63115 2.07243 2.71180 2.64171 2.07267 2.07250 2.69194 2.07096 2.06993 2.10961 2.10805 2.06390 2.17695 2.05407 2.05216 2.07038 2.16167 2.04901 2.08225 2.16377 2.03423 2.10934 2.10194 2.07190 2.10048 2.08278 2.09804 2.09145 2.09792 2.09227 2.10662 2.06648 2.10986 2.11654 2.06099 2.10544 2.10025 2.07242 2.10915 2.13307 2.08770 2.05959 2.09735 2.07330 2.11108 2.12859 2.08346 2.06872 2.12644 2.06661 2.08984 2.11161 2.08836 2.08318 2.11588 2.06668 2.10013 2.08522 2.10655 2.09056 2.10523 2.08676 2.09097 2.07716 2.10528 2.09988 0.00604 3.13788 -3.07317 0.05867 2.90455 -0.30915 -0.23686 2.83262 2.90975 -0.31711 -0.23203 2.82430 0.19447 -2.94705 -2.94695 0.19471 0.11590 -3.09149 -2.95825 0.11754 3.12278 -0.10110 -0.09011 2.96919 0.10617 -3.09518 -2.95639 0.12544 3.12863 -0.08867 -0.09609 2.96980 -0.02273 3.09623 3.11880 -0.04543 -0.02619 3.09350 3.11547 -0.04802 0.05862 -3.13860 -3.01659 0.06937 -0.05529 3.11264 3.02060 -0.09465 0.06621 -3.13266 -3.01582 0.06850 -0.06202 3.11310 3.01978 -0.08828 -0.10719 3.09121 3.05760 -0.02718 -0.10798 3.09215 3.05607 -0.02699 3.12933 -0.00254 0.06876 -3.06311 0.00058 3.11927 -3.06593 0.05277 -0.03986 -3.13675 3.07505 -0.02184 -3.06281 0.03450 0.06920 -3.11668 -0.03705 -3.13410 3.07038 -0.02667 0.06836 -3.11764 -3.05028 0.04691 0.00011 0.00009 0.00010 0.00013 0.00011 0.00007 0.00003 0.00013 0.00003 0.00009 0.00004 0.00002 0.00001 0.00006 0.00000 0.00008 0.00005 0.00002 0.00007 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00003 0.00008 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00009 -0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00023 0.00019 0.00019 0.00034 0.00032 0.00002 0.00004 0.00023 0.00006 0.00020 0.00017 0.00015 0.00013 0.00010 0.00011 0.00014 0.00012 0.00005 0.00012 0.00005 0.00007 0.00012 0.00002 0.00006 0.00012 -0.00005 0.00014 0.00005 0.00014 0.00010 0.00005 0.00007 0.00021 0.00004 0.00007 -0.00011 -0.00013 -0.00018 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00005 0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00010 0.00010 0.00003 -0.00009 0.00007 -0.00001 -0.00018 0.00020 -0.00002 -0.00003 0.00004 0.00011 0.00001 -0.00012 -0.00005 0.00003 0.00002 0.00012 0.00002 -0.00013 -0.00004 0.00014 -0.00010 0.00005 0.00002 -0.00007 0.00093 0.00055 -0.00179 -0.00218 -0.00027 0.00009 -0.00021 0.00015 0.00010 0.00000 0.00004 -0.00006 0.00014 0.00014 0.00019 0.00019 0.00005 -0.00012 -0.00029 -0.00046 0.00004 0.00044 0.00039 0.00080 -0.00031 -0.00029 -0.00022 -0.00020 0.00045 0.00062 0.00035 0.00052 0.00009 -0.00011 0.00009 -0.00011 -0.00017 -0.00029 -0.00017 -0.00029 0.00018 0.00017 0.00036 0.00034 0.00019 0.00009 0.00002 -0.00009 0.00034 0.00038 0.00032 0.00036 0.00000 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-0.00015 0.00051 0.00009 0.00051 0.00009 0.00015 -0.00006 0.00016 -0.00006 -0.00066 -0.00045 -0.00012 0.00009 -0.00049 -0.00006 -0.00032 0.00012 -0.00159 -0.00047 -0.00148 -0.00036 -0.00017 0.00010 -0.00018 0.00008 0.00034 0.00031 0.00060 0.00057 0.00067 0.00071 -0.00043 -0.00039 -0.00025 0.00008 -0.00003 0.00029 0.00025 -0.00006 -0.00002 -0.00033 2.63883 1.91957 1.91892 2.77547 2.77157 2.71687 2.74312 2.70042 2.74195 2.71409 2.72339 2.72611 2.71534 2.70329 2.72242 2.70355 2.61441 2.07114 2.61097 2.07196 2.07206 2.66906 2.06536 2.07172 2.64780 2.06368 2.63131 2.07245 2.71173 2.64174 2.07272 2.07261 2.69212 2.07102 2.07001 2.10982 2.10806 2.06389 2.17720 2.05393 2.05206 2.07035 2.16170 2.04910 2.08217 2.16377 2.03431 2.10940 2.10202 2.07177 2.10055 2.08286 2.09786 2.09158 2.09795 2.09211 2.10664 2.06632 2.10999 2.11650 2.06088 2.10559 2.10014 2.07231 2.10936 2.13292 2.08770 2.05973 2.09725 2.07320 2.11127 2.12847 2.08341 2.06889 2.12635 2.06667 2.08988 2.11164 2.08811 2.08338 2.11581 2.06669 2.10021 2.08523 2.10662 2.09047 2.10528 2.08700 2.09068 2.07719 2.10545 2.09967 0.00626 3.13698 -3.07702 0.05370 2.90352 -0.30843 -0.23752 2.83371 2.90972 -0.31715 -0.23243 2.82389 0.19446 -2.94696 -2.94662 0.19515 0.11661 -3.09131 -2.95917 0.11609 3.12245 -0.10154 -0.08871 2.97048 0.10612 -3.09524 -2.95643 0.12540 3.12870 -0.08857 -0.09602 2.96989 -0.02205 3.09639 3.11937 -0.04538 -0.02618 3.09334 3.11558 -0.04808 0.05857 -3.13884 -3.01611 0.06966 -0.05466 3.11301 3.02070 -0.09481 0.06672 -3.13257 -3.01531 0.06859 -0.06187 3.11304 3.01994 -0.08834 -0.10785 3.09076 3.05748 -0.02709 -0.10847 3.09209 3.05575 -0.02687 3.12773 -0.00302 0.06728 -3.06347 0.00041 3.11937 -3.06611 0.05285 -0.03951 -3.13644 3.07566 -0.02127 -3.06213 0.03521 0.06877 -3.11708 -0.03730 -3.13402 3.07035 -0.02638 0.06861 -3.11769 -3.05030 0.04658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000032 0.004528 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.986750e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 15 31 32 3 4 5 6 11 7 13 8 9 10 14 12 16 10 20 12 21 22 15 23 24 18 25 17 26 17 19 27 28 19 29 30 1.3963 1.0157 1.0153 1.4685 1.4665 1.4377 1.4516 1.4289 1.451 1.4361 1.4411 1.4425 1.4368 1.4304 1.4406 1.4306 1.3834 1.096 1.3816 1.0964 1.0965 1.4124 1.093 1.0963 1.4011 1.0921 1.3923 1.0967 1.435 1.3979 1.0968 1.0967 1.4245 1.0959 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 31 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 4 4 12 5 5 10 5 5 12 6 6 8 3 3 15 7 7 9 4 4 18 6 6 17 1 1 11 7 7 19 14 14 15 13 13 19 16 16 18 1 1 1 2 2 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 19 19 19 31 32 32 4 5 5 6 11 11 7 13 13 8 9 9 10 14 14 12 16 16 10 20 20 12 21 21 8 22 22 15 23 23 9 24 24 18 25 25 17 26 26 11 17 17 19 27 27 15 28 28 19 29 29 18 30 30 120.8718 120.7822 118.2526 124.7301 117.6898 117.5801 118.6239 123.8544 117.3994 119.3039 123.9747 116.553 120.8562 120.4325 118.7113 120.3486 119.3345 120.209 119.8313 120.2018 119.8784 120.7007 118.4004 120.886 121.2689 118.0862 120.6328 120.3352 118.7411 120.8456 122.2159 119.6165 118.006 120.1692 118.7915 120.9562 121.9595 119.3737 118.5287 121.8358 118.4082 119.7389 120.9862 119.6539 119.3575 121.2309 118.4123 120.3287 119.4741 120.6965 119.7801 120.6208 119.5623 119.8039 119.0126 120.6235 120.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 31 31 32 32 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 4 4 16 16 4 4 12 12 5 5 20 20 5 5 21 21 3 3 23 23 4 4 25 25 6 6 26 26 1 1 11 11 7 7 27 27 13 13 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 11 17 11 17 6 11 6 11 7 13 7 13 8 9 8 9 10 14 10 14 15 23 15 23 12 16 12 16 18 25 18 25 10 20 10 20 12 21 12 21 8 22 8 22 17 26 17 26 9 24 9 24 19 27 19 27 6 22 6 22 7 24 7 24 1 17 1 17 19 29 19 29 15 28 15 28 14 28 14 28 18 30 18 30 16 30 16 0.3458 179.7872 -176.0799 3.3614 166.4186 -17.7131 -13.5711 162.2973 166.7163 -18.1692 -13.2941 161.8204 11.1425 -168.8537 -168.8479 11.1558 6.6405 -177.1295 -169.4953 6.7348 178.9219 -5.7928 -5.163 170.1223 6.0832 -177.341 -169.3884 7.1874 179.2571 -5.0803 -5.5053 170.1573 -1.3022 177.401 178.694 -2.6027 -1.5005 177.2448 178.5032 -2.7515 3.3589 -179.8283 -172.838 3.9748 -3.1678 178.3414 173.0676 -5.4232 3.7933 -179.4884 -172.7937 3.9246 -3.5534 178.3676 173.0209 -5.0582 -6.1416 177.1134 175.1876 -1.5574 -6.1867 177.1671 175.0998 -1.5463 179.2972 -0.1458 3.9395 -175.5036 0.0331 178.7212 -175.6648 3.0234 -2.2836 -179.7223 176.1876 -1.2511 -175.4859 1.9766 3.9646 -178.5729 -2.1229 -179.5706 175.9197 -1.5281 3.9168 -178.6274 -174.7682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963694 0.000000 3.740530 1.457808 0.000000 5.338263 1.454828 2.574898 0.000000 6.162663 1.405219 2.452015 2.450448 0.000000 4.219948 2.479595 1.421498 3.830974 2.817911 0.000000 6.692236 2.479741 3.833992 1.419752 2.821643 4.957800 0.000000 6.449702 2.474407 2.837507 3.776534 1.440012 2.426679 4.257474 0.000000 7.387674 2.472832 3.778462 2.833349 1.441562 4.255833 2.427623 2.477314 0.000000 5.651019 2.850979 2.476995 4.290005 2.431495 1.437152 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9.865658 0.000000 5.907602 4.723491 5.178251 3.466443 5.920008 6.565214 3.925314 7.164970 6.165292 7.420404 4.745179 5.355602 2.163163 7.321760 5.771629 3.423741 6.998039 1.095905 2.186805 8.059329 7.233162 8.464148 3.907868 5.952530 2.463907 8.372871 4.338432 7.849504 0.000000 7.957312 5.447729 6.420376 3.982034 6.221242 7.797741 3.459475 7.640622 5.870493 8.305872 6.375029 4.652127 3.445192 8.846418 7.631677 2.171184 8.789216 2.191850 1.095358 8.306902 6.789958 9.391117 5.553640 4.784176 4.331379 9.859378 2.509878 9.757628 2.522488 0.000000 1.015686 5.123361 4.089859 5.256997 6.438421 4.853417 6.575338 6.914147 7.545889 6.264309 2.666265 7.593779 4.584486 4.540894 2.106322 7.126636 3.375346 5.371209 6.613856 7.996660 8.513942 6.962963 2.443569 8.583183 3.783560 5.497095 8.175203 3.697081 5.280682 7.349969 0.000000 1.015333 5.905023 4.586830 6.394156 7.052199 4.840494 7.783464 7.184095 8.328902 6.242771 3.364577 8.630302 5.919318 4.032566 2.105127 8.525994 2.653207 6.882150 8.140051 8.225636 9.192265 6.694166 3.665413 9.675938 5.035166 4.747435 9.579469 2.455546 6.843229 8.946743 1.743225 0.000000 0.6188552 0.3129738 0.2123902 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= 214 214 214 214 214 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 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= 9870 NPrTT= 51159 LenC2= 8989 LenP2D= 29983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.228181138888 -747.322307301318 -0.094126162430 -747.476128838552 -0.153821537234 -747.475232164768 0.000896673783 -747.482380248144 -0.007148083375 -747.482921881477 -0.000541633334 -747.482934557095 -0.000012675618 -747.482941855191 -0.000007298095 -747.482974699510 -0.000032844320 -747.482974960573 -0.000000261062 -747.482974909616 0.000000050957 -747.482975173052 -0.000000263436 -747.482975182396 -0.000000009344 -747.482975182617 -0.000000000221 -747.482975182677 -0.000000000060 -747.482975182680 -0.000000000003 -747.482975183 16 7.443641591706e+02 -4.281582642241e+03 1.517195516215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12391489e-01 5.53472876e-01 5.08865780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001171150 -0.010710890 0.004476094 -0.003218289 0.012910899 -0.000782173 0.010453130 0.005698336 0.001779859 -0.012202970 0.003279229 -0.000881802 0.003184350 -0.020575331 0.000991721 -0.009236932 -0.014148151 -0.003361012 0.014038889 -0.009547386 0.003602706 0.015768093 -0.004369099 0.004342107 -0.013746932 -0.008600631 -0.003471757 -0.016104558 0.006775419 -0.004736268 0.005583188 0.000200784 -0.001115869 0.013400746 0.011675863 0.003494974 -0.015687926 -0.001102914 -0.000969160 0.001046297 -0.012644629 -0.001311089 -0.010924272 0.015531145 -0.001296795 0.001516491 -0.011111441 0.003226973 0.000884540 0.011731264 0.000075937 0.009562072 0.010423176 -0.002300093 0.003634417 0.013903401 -0.001180421 0.001084011 -0.004987481 0.000487868 0.000516567 -0.004581222 0.000035227 -0.003571611 -0.003080250 -0.000488666 -0.001470353 0.002109593 0.002950475 0.004352804 -0.001782567 0.000736037 0.002863960 -0.000085815 -0.002487437 -0.002425698 -0.002796204 0.000209891 0.004390031 -0.002526323 0.000497592 -0.006248293 0.002480987 -0.000207791 -0.001115394 0.004093760 -0.002252020 0.004719996 0.002534277 0.000052614 0.009930761 0.007117261 0.001284564 -0.012148265 0.002184940 -0.001402287 0.020575331 0.007163897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.491314679802 -747.491407433550 -0.000092753748 -747.491407669744 -0.000000236194 -747.491459125598 -0.000051455854 -747.491457732857 0.000001392741 -747.491459873118 -0.000002140261 -747.491459848599 0.000000024519 -747.491459895678 -0.000000047079 -747.491459896529 -0.000000000851 -747.491459896806 -0.000000000277 -747.491459896807 -0.000000000001 -747.491459896808 -0.000000000001 -747.491459897 12 7.435672120938e+02 -4.254682619053e+03 1.504278521863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010472 -9.951174 -9.915549 -9.915271 -9.913274 -9.911062 -9.909734 -9.904903 -9.903635 -9.902815 -9.901873 -9.901576 -9.901086 -9.900317 -9.899784 -9.898635 -9.898384 -9.894430 -9.891896 -0.842719 -0.797340 -0.773057 -0.745708 -0.714686 -0.705048 -0.673340 -0.669364 -0.643552 -0.639148 -0.575641 -0.565985 -0.547183 -0.544252 -0.526601 -0.489564 -0.478060 -0.473635 -0.456219 -0.445862 -0.431934 -0.415528 -0.397466 -0.388828 -0.383829 -0.374034 -0.372591 -0.365922 -0.360213 -0.352239 -0.343328 -0.338220 -0.320297 -0.312232 -0.311559 -0.308145 -0.285240 -0.281192 -0.274463 -0.255599 -0.245955 -0.223039 -0.208408 -0.183823 -0.163979 -0.071720 -0.056227 -0.034981 -0.017789 0.005976 0.027928 0.054821 0.069210 0.096239 0.104863 0.110976 0.113770 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1.256128 1.273204 1.288361 1.335195 1.376185 1.394284 1.417859 1.451157 1.490728 1.493495 22.254687 22.455834 22.481934 22.525427 22.577937 22.579764 22.600031 22.620540 22.656060 22.692523 22.695741 22.719402 22.741182 22.777782 22.783894 22.793388 22.801110 22.810409 31.492340 22.047046 15.957076 15.954063 15.954012 15.953553 15.953521 15.953580 15.953237 15.954035 15.954706 15.955317 15.955204 15.954789 15.953303 15.954086 15.953767 15.953742 15.953797 15.952846 1.842830 1.478898 1.510362 1.531685 1.564295 1.569087 1.642247 1.649789 1.664283 1.671232 1.501282 1.495230 1.467311 1.527795 1.370306 1.489520 1.332450 1.326069 1.307740 1.251448 1.333091 1.318985 1.387461 1.294188 1.401055 1.388359 1.291805 1.180753 1.434064 1.114163 1.379978 0.997695 1.371022 1.286531 1.214855 1.469403 1.382409 1.355082 1.375475 1.112695 1.170026 1.158693 1.261597 1.252116 1.436563 1.397623 1.460759 1.400107 1.509810 1.460647 1.575049 1.259173 1.628200 1.154935 1.266348 1.625323 1.258418 1.195665 1.260515 1.200092 1.197427 1.247075 1.238517 1.427024 1.467767 1.338557 1.366946 1.379256 1.433249 0.996747 1.503178 1.257263 1.293097 1.209944 1.517918 1.255523 1.203327 1.219794 1.265905 1.240689 1.302305 1.454382 1.346549 1.423294 1.376453 1.455458 1.957298 1.756785 1.704596 1.619845 1.689119 2.096662 1.680866 1.862400 1.734631 1.609080 1.910442 2.120464 1.501417 1.521634 1.541862 1.538728 1.681495 1.887311 1.874081 1.986676 1.972163 1.843081 2.031299 2.292521 2.480623 1.704242 1.800552 2.372043 1.792630 1.756105 1.777315 1.921985 2.133027 1.696991 2.051751 1.988206 2.254074 2.419881 2.264401 2.099498 1.911145 2.168820 2.585570 1.734626 2.933062 2.724918 2.444774 3.056668 2.926575 2.598405 3.336462 2.111445 2.164372 2.182308 1.864350 2.316303 2.200175 2.307553 2.181417 2.340749 2.779383 3.076837 2.835071 2.984494 2.816818 3.022947 2.994569 2.935825 2.847616 2.805666 2.902879 2.900133 3.007740 2.824169 2.639158 2.952621 2.674360 2.610289 2.898669 2.738532 2.907597 2.627623 3.077519 2.974966 3.205594 2.846320 2.990419 3.113405 2.882392 2.915445 3.152464 2.904669 57.413457 57.406477 57.408085 57.404700 57.402119 57.401209 57.406304 57.408740 57.417086 57.401617 57.403159 57.406658 57.402478 57.397929 57.389541 57.395689 57.382515 57.375893 80.071211 7.435672120937D+02 PT2021.200S 2018-04-21T13:35:41.000+02:00 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.650408 0.088103 0.243910 0.197266 0.415530 0.406678 0.392774 -0.478943 -0.468741 -0.493169 -0.584440 -0.487119 -0.393782 -0.440600 0.409861 -0.448729 -0.433579 -0.277433 -0.253642 0.241232 0.241905 0.241303 0.264692 0.239560 0.270833 0.240584 0.243054 0.232517 0.231618 0.231745 0.289083 0.288336 0.00000 -9.91106 -9.90973 -9.90490 -9.90363 -9.90282 -9.90187 -9.90158 -9.90109 -9.90032 -9.89978 -9.89864 -9.89838 -9.89443 -9.89190 -0.84272 -0.79734 -0.77306 -0.74571 -0.71469 -0.70505 -0.67334 -0.66936 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0.94820 0.82753 0.78269 -0.24509 -0.06308 0.15707 1.17438 0.81399 0.75153 0.56501 0.92106 0.91864 0.77335 0.15087 0.13037 0.24681 1.17432 0.81410 0.74345 0.56714 0.91318 0.91324 0.80623 0.13305 0.13864 0.25680 1.17440 0.81412 0.75282 0.53244 0.90714 0.92114 0.77901 -0.02460 0.17636 0.23397 1.17440 0.81414 0.75283 0.53918 0.92020 0.91590 0.77299 0.09381 0.05265 0.21925 0.51648 0.24695 0.51647 0.24634 0.51661 0.24496 0.51690 0.22264 0.51603 0.24810 0.51799 0.21265 0.51651 0.24744 0.51650 0.24508 0.51526 0.26457 0.51672 0.25828 0.51634 0.25596 0.49533 0.19703 0.49582 0.19775 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.704970 0.080301 0.252227 0.196850 0.433604 0.419097 0.400562 -0.484256 -0.471361 -0.495582 -0.620862 -0.491039 -0.398870 -0.442295 0.515638 -0.446007 -0.460147 -0.266820 -0.255359 0.236568 0.237193 0.238432 0.260461 0.235869 0.269359 0.236046 0.238420 0.220170 0.224996 0.227705 0.307641 0.306430 0.00000 -6.33221411e-01 8.24065186e-01 2.07816942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6095 2.0946 0.5282 2.6938 -88.7391 -88.2389 -118.1280 -7.4988 0.6509 1.6991 9.6296 10.1297 -19.7593 -7.4988 0.6509 1.6991 -32.5022 22.6859 0.9849 -26.3319 28.4303 10.2121 1.7503 0.7101 7.8558 -19.0902 -3726.7063 -1902.6082 -214.8606 -118.9700 27.1980 -91.3446 30.1073 -17.6253 -0.3994 -876.5210 -844.5653 -437.9278 26.2187 -42.2955 1.9656 0 -747.4914599 4.86E-9 5.02E-5 7.159353,7.5312153,-14.6905683,-5.5751768,0.4839393,1.2632703 C01 [X(C18H13N1)] -0.6332214 0.8240652 0.2078169 @ -0.000005343 -0.000018889 0.000051188 0.000016443 0.000028397 0.000002471 -0.000069210 -0.000121479 0.000125631 0.000077770 -0.000018638 0.000006173 0.000026035 0.000007456 -0.000025721 0.000081679 0.000032832 -0.000054173 -0.000091209 -0.000044968 -0.000014140 0.000008336 -0.000024543 0.000045200 -0.000032920 -0.000047973 -0.000033076 -0.000056037 -0.000029527 -0.000046512 -0.000029426 0.000166640 -0.000008246 0.000076165 0.000035167 0.000048238 -0.000064971 0.000073861 -0.000030051 -0.000050039 -0.000104409 0.000017137 0.000053008 -0.000166808 -0.000114942 0.000060254 0.000017529 -0.000015528 0.000004511 0.000107465 0.000049674 -0.000037294 0.000001970 -0.000036725 0.000040971 -0.000012170 0.000050975 0.000027174 -0.000017565 0.000003948 -0.000009585 -0.000018178 -0.000006367 -0.000020614 0.000004828 -0.000006975 -0.000019543 -0.000010450 -0.000021925 0.000022337 0.000015689 -0.000000775 0.000026831 -0.000014108 0.000001805 -0.000003517 -0.000005796 -0.000011580 0.000015511 -0.000007657 0.000006531 -0.000031908 0.000011645 0.000006111 0.000024354 0.000028646 0.000007990 0.000008401 0.000037976 -0.000014141 0.000044666 0.000060588 0.000050229 -0.000092835 0.000032469 -0.000032423 230.19929999999988 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000297654 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24074.inp" -scrdir="/scratch/" chk=000297654-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 000297654 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000062 0.007586 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.3454476643 216 508 216 64 64 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.001007 0.000000 3.762662 1.468549 0.000000 5.405982 1.466518 2.600237 0.000000 6.215531 1.437682 2.487117 2.483932 0.000000 4.248585 2.511218 1.451596 3.880510 2.847963 0.000000 6.788064 2.517737 3.887214 1.450986 2.857496 5.025904 0.000000 6.487435 2.503760 2.870482 3.811940 1.441072 2.446687 4.295357 0.000000 7.443957 2.499766 3.812961 2.858602 1.442542 4.287736 2.446357 2.480911 0.000000 5.674950 2.885232 2.505854 4.336833 2.454848 1.436843 5.170009 1.383432 3.754017 0.000000 2.444420 2.556593 1.428854 3.121883 3.808797 2.461247 4.517446 4.280643 5.012769 3.778600 0.000000 7.674579 2.888654 4.342786 2.502071 2.461439 5.167072 1.440611 3.756280 1.381592 4.913793 5.285557 0.000000 4.919052 2.562612 3.128739 1.436116 3.812923 4.520742 2.455769 5.020797 4.274341 5.288602 3.056303 3.776491 0.000000 3.711528 3.818877 2.487522 5.072641 4.276601 1.430434 6.326038 3.746395 5.714228 2.485747 2.813885 6.570096 5.451575 0.000000 1.396275 3.850866 2.487647 4.524822 4.960430 2.853581 5.928495 5.124952 6.264776 4.283233 1.412430 6.654441 4.334893 2.442154 0.000000 7.511417 3.829593 5.084399 2.498040 4.286154 6.330602 1.430552 5.721603 3.743508 6.574742 5.456079 2.484980 2.817451 7.563072 6.848852 0.000000 2.447767 4.345509 2.878004 5.342295 5.147010 2.466965 6.712665 4.904003 6.560056 3.767862 2.457971 7.209805 5.390286 1.392345 1.435022 7.795974 0.000000 5.893807 3.842789 4.520313 2.481073 4.949293 5.920128 2.831007 6.256434 5.101897 6.643261 4.329083 4.264456 1.401119 6.835210 5.532977 2.432097 6.687400 0.000000 7.135060 4.352644 5.348755 2.886874 5.154236 6.713971 2.464641 6.566658 4.901174 7.211646 5.389653 3.769299 2.454714 7.790454 6.692084 1.397934 7.795393 1.424513 0.000000 7.555828 3.481135 3.965214 4.661079 2.186370 3.447481 4.885292 1.095965 2.672829 2.161398 5.371286 4.051602 5.946881 4.638249 6.188753 6.280884 5.876291 7.106544 7.264973 0.000000 8.348244 3.476686 4.662033 3.953843 2.184557 4.876906 3.446847 2.668086 1.096408 4.048194 5.939612 2.157448 5.365378 6.274626 7.116404 4.633504 7.258731 6.165582 5.873054 2.391841 0.000000 6.263436 3.980447 3.489791 5.428250 3.455606 2.186748 6.234238 2.161392 4.640811 1.096466 4.641459 5.883076 6.350935 2.698902 4.897011 7.645205 4.086135 7.713766 8.297870 2.508342 4.746757 0.000000 2.655684 2.802197 2.186266 2.843306 4.179385 3.454024 4.166578 4.936670 5.164338 4.665102 1.092969 5.151785 2.465398 3.902637 2.153905 4.875898 3.437228 3.552651 4.636944 6.006962 6.175223 5.603124 0.000000 8.711564 3.983704 5.434005 3.487727 3.461027 6.230638 2.190543 4.640649 2.160746 5.881880 6.348302 1.096285 4.639714 7.640410 7.725136 2.696833 8.296223 4.879710 4.089068 4.747225 2.504291 6.798491 6.149468 0.000000 4.066728 2.805438 2.847397 2.189439 4.181531 4.170205 3.448333 5.172864 4.930080 5.155025 2.462776 4.662617 1.092083 4.870280 3.553527 3.905537 4.635580 2.148805 3.432553 6.183178 6.001128 6.152154 1.970398 5.600935 0.000000 4.598981 4.685644 3.473552 6.017755 4.894128 2.177499 7.201947 4.067908 6.303352 2.691440 3.910219 7.297487 6.479025 1.096683 3.438598 8.491726 2.157831 7.871038 8.792114 4.775377 6.713873 2.438621 4.997981 8.338932 5.912640 0.000000 8.565578 4.693110 6.027276 3.480906 4.899552 7.202771 2.177753 6.304678 4.061382 7.297411 6.482933 2.686939 3.913733 8.489310 7.884939 1.096807 8.796272 3.432869 2.169258 6.713445 4.765646 8.338893 5.918626 2.432233 5.000779 9.378577 0.000000 2.683585 5.441906 3.974538 6.415672 6.214734 3.461891 7.797931 5.873127 7.635244 4.650363 3.450368 8.305487 6.377061 2.168058 2.196687 8.853786 1.096722 7.629862 8.790836 6.792893 8.301728 4.779996 4.338525 9.391014 5.553420 2.496322 9.865659 0.000000 5.907601 4.723491 5.178251 3.466443 5.920008 6.565214 3.925313 7.164969 6.165292 7.420404 4.745178 5.355602 2.163163 7.321760 5.771628 3.423741 6.998039 1.095905 2.186805 8.059328 7.233162 8.464148 3.907868 5.952530 2.463907 8.372871 4.338432 7.849504 0.000000 7.957311 5.447730 6.420376 3.982034 6.221243 7.797740 3.459475 7.640622 5.870493 8.305873 6.375028 4.652127 3.445191 8.846419 7.631677 2.171184 8.789216 2.191849 1.095358 8.306902 6.789958 9.391117 5.553640 4.784176 4.331379 9.859378 2.509878 9.757628 2.522488 0.000000 1.015686 5.123362 4.089859 5.256997 6.438421 4.853418 6.575338 6.914147 7.545890 6.264310 2.666266 7.593779 4.584487 4.540894 2.106322 7.126637 3.375346 5.371210 6.613856 7.996660 8.513943 6.962963 2.443570 8.583183 3.783560 5.497095 8.175204 3.697081 5.280682 7.349970 0.000000 1.015333 5.905023 4.586829 6.394156 7.052199 4.840494 7.783463 7.184094 8.328902 6.242771 3.364577 8.630301 5.919318 4.032565 2.105127 8.525994 2.653207 6.882150 8.140050 8.225636 9.192265 6.694166 3.665412 9.675938 5.035166 4.747435 9.579469 2.455546 6.843228 8.946742 1.743224 0.000000 C18H13N 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,16,13,12,10,9,8,14,17,11,7,6,5,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s3;s7s9;s4;s6;s1s11;s7;s14s15;s13;s16s18;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6188553 0.3129738 0.2123902 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= 9870 NPrTT= 51159 LenC2= 8989 LenP2D= 29983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.250709216916 -747.339800435767 -0.089091218852 -747.482535416803 -0.142734981036 -747.481067732073 0.001467684730 -747.490552771388 -0.009485039314 -747.491413966051 -0.000861194663 -747.491434966538 -0.000021000487 -747.491444985011 -0.000010018473 -747.491483251527 -0.000038266516 -747.491483239529 0.000000011998 -747.491483503578 -0.000000264048 -747.491483706887 -0.000000203310 -747.491483719831 -0.000000012943 -747.491483720216 -0.000000000386 -747.491483720251 -0.000000000035 -747.491483720285 -0.000000000034 -747.491483720 16 7.435670872087e+02 -4.254682502065e+03 1.504278483472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 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= 9.83D-15 1.01D-09 XBig12= 1.13D+03 1.72D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.83D-15 1.01D-09 XBig12= 1.56D+02 1.39D+00. 96 vectors produced by pass 2 Test12= 9.83D-15 1.01D-09 XBig12= 1.68D+00 9.64D-02. 96 vectors produced by pass 3 Test12= 9.83D-15 1.01D-09 XBig12= 9.43D-04 1.98D-03. 73 vectors produced by pass 4 Test12= 9.83D-15 1.01D-09 XBig12= 1.65D-07 3.02D-05. 14 vectors produced by pass 5 Test12= 9.83D-15 1.01D-09 XBig12= 1.63D-11 2.41D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.01D-09 XBig12= 3.33D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.131 -0.192 261.764 -10.097 -1.279 84.976 682.629 13.933 624.532 -37.854 -4.284 138.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2471.900S 2018-04-21T13:46:08.000+02:00 -14.01047 -9.95117 -9.91555 -9.91527 -9.91327 -9.91106 -9.90974 -9.90490 -9.90364 -9.90281 -9.90188 -9.90158 -9.90109 -9.90032 -9.89978 -9.89864 -9.89839 -9.89443 -9.89190 -0.84272 -0.79734 -0.77306 -0.74571 -0.71469 -0.70505 -0.67334 -0.66936 -0.64355 -0.63915 -0.57564 -0.56599 -0.54718 -0.54425 -0.52660 -0.48956 -0.47806 -0.47364 -0.45622 -0.44586 -0.43193 -0.41553 -0.39747 -0.38883 -0.38383 -0.37403 -0.37259 -0.36592 -0.36021 -0.35224 -0.34333 -0.33822 -0.32030 -0.31223 -0.31156 -0.30814 -0.28524 -0.28119 -0.27446 -0.25560 -0.24596 -0.22304 -0.20841 -0.18382 -0.16398 -0.07172 -0.05623 -0.03498 -0.01779 0.00598 0.02793 0.05482 0.06921 0.09624 0.10486 0.11098 0.11377 0.11705 0.11825 0.12967 0.13437 0.13924 0.14689 0.15218 0.16279 0.16845 0.17682 0.18935 0.19663 0.21066 0.21855 0.22030 0.22543 0.23433 0.23632 0.24376 0.24864 0.26206 0.26311 0.27274 0.27969 0.28188 0.29775 0.30349 0.31498 0.31882 0.32855 0.33478 0.33910 0.34034 0.34185 0.35689 0.35774 0.35926 0.36432 0.36493 0.37028 0.38126 0.38457 0.38869 0.39188 0.39610 0.40094 0.40191 0.40675 0.41201 0.41491 0.41988 0.42202 0.43570 0.43904 0.44131 0.45518 0.46163 0.47868 0.48297 0.49137 0.49705 0.50007 0.51469 0.52103 0.53157 0.55441 0.56023 0.56962 0.57350 0.59201 0.60320 0.61006 0.62574 0.64326 0.65058 0.66033 0.67213 0.68598 0.69876 0.70944 0.73063 0.73596 0.75681 0.76694 0.79097 0.80717 0.83376 0.85417 0.87366 0.89799 0.91305 0.94017 0.94812 0.95740 0.96552 0.98302 0.99455 1.00301 1.01019 1.01419 1.03509 1.03949 1.06073 1.12214 1.13264 1.15526 1.16737 1.17744 1.19866 1.22877 1.23696 1.25612 1.27321 1.28835 1.33520 1.37621 1.39428 1.41786 1.45116 1.49073 1.49350 22.25469 22.45583 22.48193 22.52543 22.57794 22.57976 22.60003 22.62054 22.65606 22.69252 22.69574 22.71940 22.74118 22.77778 22.78389 22.79339 22.80111 22.81041 31.49234 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.704956 0.080311 0.252203 0.196938 0.433555 0.419000 0.400600 -0.484236 -0.471382 -0.495489 -0.620961 -0.491041 -0.398979 -0.442293 0.515630 -0.446006 -0.460086 -0.266774 -0.255376 0.236585 0.237197 0.238424 0.260467 0.235868 0.269388 0.236059 0.238420 0.220162 0.224987 0.227712 0.307641 0.306430 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 N C C C C C C C C C C C C C C C C C C -0.090885 0.080311 0.252203 0.196938 0.433555 0.419000 0.400600 -0.247651 -0.234185 -0.257065 -0.360494 -0.255172 -0.129591 -0.206233 0.515630 -0.207586 -0.239924 -0.041787 -0.027664 0.00000 -6.64608920e-01 -7.98977032e-01 -2.07802020e-01 3.24131306e+02 -1.92295268e-01 2.61764237e+02 -1.00972119e+01 -1.27885371e+00 8.49761450e+01 -5.7347 -0.0005 -0.0003 0.0004 1.8661 7.4396 67.9370 79.0523 115.0938 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 67.9362 79.0475 115.0931 134.9997 183.1139 235.0896 264.5421 273.0064 318.5884 351.9369 356.1855 387.2116 397.1764 416.0697 419.0083 450.7921 475.4211 478.2156 516.2258 524.7094 541.9504 579.6068 621.0540 624.8248 680.0983 684.0105 690.5993 722.0220 756.4765 758.7596 792.4858 794.7244 805.0226 814.6629 831.1108 856.6438 874.0556 888.0920 901.6121 946.4663 958.2894 963.4867 972.0951 983.0969 994.7480 999.6651 1037.3240 1066.0717 1102.8435 1139.9397 1162.1545 1166.7156 1174.7943 1215.2585 1224.8279 1230.3098 1247.0055 1258.3330 1289.1830 1323.3077 1346.4570 1393.0964 1404.1240 1406.7072 1415.8146 1426.5248 1447.3024 1454.1159 1503.2536 1513.7183 1537.5315 1562.3589 1604.7539 1612.2366 1627.9596 1638.1442 1644.2957 3115.9038 3117.3416 3118.8891 3119.4652 3130.8897 3140.2793 3142.5329 3145.2149 3153.5790 3157.8148 3178.1668 3566.7787 3707.5800 4.6084 4.1740 4.7119 4.4221 4.0202 4.4914 4.4767 4.3692 3.7455 1.3314 3.4398 1.1261 4.0719 3.2835 4.9376 3.4023 3.8053 5.3482 3.8186 5.5863 3.4634 3.1415 6.8749 3.7799 5.7512 3.1200 5.5189 5.7948 1.3120 2.3131 3.8455 1.8585 2.2318 4.4830 1.8306 1.7146 1.9043 3.7659 1.5371 1.3310 2.3227 1.6711 1.5197 1.4283 1.4583 2.0801 1.9663 1.7702 2.5038 1.4409 1.2603 1.1962 1.1091 1.8822 1.5526 2.6647 1.9486 1.5615 1.8485 2.2838 3.2825 3.8841 4.5496 3.9704 2.3001 3.3666 2.7235 3.2343 3.8678 3.9980 4.0490 8.0487 6.9163 5.8898 4.9963 2.0895 2.0501 1.0864 1.0862 1.0862 1.0860 1.0898 1.0979 1.0988 1.0980 1.0936 1.0949 1.0938 1.0449 1.1039 0.0125 0.0154 0.0368 0.0475 0.0794 0.1463 0.1846 0.1919 0.2240 0.0972 0.2571 0.0995 0.3785 0.3349 0.5108 0.4074 0.5067 0.7206 0.5996 0.9062 0.5993 0.6218 1.5623 0.8695 1.5673 0.8601 1.5508 1.7799 0.4424 0.7846 1.4229 0.6916 0.8522 1.7530 0.7450 0.7413 0.8572 1.7500 0.7362 0.7025 1.2567 0.9140 0.8461 0.8133 0.8502 1.2248 1.2466 1.1854 1.7943 1.1032 1.0029 0.9593 0.9019 1.6377 1.3723 2.3765 1.7853 1.4568 1.8101 2.3563 3.5062 4.4413 5.2849 4.6290 2.7165 4.0364 3.3612 4.0293 5.1496 5.3973 5.6396 11.5755 10.4941 9.0200 7.8016 3.3037 3.2658 6.2143 6.2191 6.2251 6.2262 6.2942 6.3787 6.3932 6.3996 6.4077 6.4325 6.5092 7.8319 8.9408 0.4049 1.0779 0.4268 5.6074 1.8413 2.3335 0.5003 4.4133 1.2511 175.0638 35.3195 90.5194 1.4948 4.5994 1.5099 0.7564 0.7837 1.1952 1.5353 1.8819 20.5095 6.2710 10.8600 1.2412 0.1723 4.6058 1.2525 7.5983 32.1733 15.2583 3.7325 16.2646 10.7473 4.8724 9.1319 113.9978 4.6764 12.9464 24.1753 1.2303 4.1866 0.4828 0.0373 0.6909 1.0667 0.3069 9.2396 0.3171 0.8633 20.3872 7.6990 9.3236 0.3587 16.7313 4.1588 1.5527 24.3982 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