Gaussian 09 GINC-KIMIK2030 CBGUSER 000125100 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29117.inp" -scrdir="/scratch/" chk=000125100.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125100 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 7 11 8 16 30 17 31 20 32 7 8 9 21 22 23 10 13 14 11 12 15 16 24 18 25 19 26 17 27 17 20 28 20 29 1.4316 1.3709 1.2258 1.3627 0.9731 1.3625 0.9726 1.361 0.9727 1.5288 1.5183 1.514 1.0993 1.0964 1.0983 1.4795 1.3941 1.3944 1.3983 1.3975 1.3957 1.3954 1.0869 1.3949 1.0867 1.3949 1.0865 1.3952 1.0874 1.3951 1.3949 1.0868 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 17 20 7 7 7 8 8 9 1 1 1 6 6 22 2 2 6 6 6 13 8 8 11 1 1 10 10 10 16 9 9 18 9 9 19 11 11 17 3 3 12 4 4 15 13 13 20 14 14 20 5 5 18 1 3 4 5 6 6 6 6 6 6 7 7 7 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 20 20 20 11 30 31 32 8 9 21 9 21 21 6 22 23 22 23 23 6 10 10 13 14 14 11 12 12 10 15 15 16 24 24 18 25 25 19 26 26 17 27 27 12 17 17 15 16 16 20 28 28 20 29 29 18 19 19 112.5735 108.3254 109.0419 108.9091 108.4789 112.0691 108.5476 112.7543 105.2031 109.4895 111.1616 106.9312 108.5872 110.1259 112.9936 106.7688 123.6497 120.6523 115.6104 119.9703 119.9384 120.0913 119.2844 120.4228 120.2628 123.4887 116.6693 119.8244 119.6326 121.0203 119.344 119.9553 120.8849 119.1597 119.9505 121.1684 118.8795 119.9489 119.7263 120.3221 119.3529 120.4625 120.1832 119.384 120.4889 120.1271 120.0036 119.281 120.7154 120.0024 119.6705 120.327 119.9627 120.0404 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 30 30 31 31 32 32 8 8 8 9 9 9 21 21 21 7 7 9 9 21 21 7 7 8 8 21 21 2 2 6 6 6 6 14 14 6 6 13 13 8 8 12 12 8 8 11 11 1 1 10 10 10 10 24 24 9 9 25 25 9 9 26 26 11 11 27 27 3 3 12 12 13 13 28 28 14 14 29 29 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 11 11 16 16 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 22 23 10 15 12 17 15 16 18 19 1 22 23 1 22 23 1 22 23 2 10 2 10 2 10 13 14 13 14 13 14 11 12 11 12 18 25 18 25 19 26 19 26 1 15 1 15 16 24 16 24 17 27 17 27 3 17 3 17 20 28 20 28 20 29 20 29 4 16 4 16 4 15 4 15 5 19 5 19 5 18 5 18 -57.1647 -177.3981 67.7325 25.7396 -155.7937 179.8451 0.2534 -0.0214 -179.994 -0.0331 -179.9775 59.8277 178.1511 -62.5544 -175.035 -56.7116 62.5829 -53.9864 64.337 -176.3685 151.576 -31.8152 26.8434 -156.5478 -92.4244 84.1844 120.4779 -59.4849 -116.7755 63.2618 -0.0256 -179.9883 179.3732 1.3618 2.6545 -175.3568 -179.9587 0.0353 0.004 179.998 179.9645 -0.5105 0.0018 179.5268 2.0697 -176.351 -179.9157 1.6636 177.2814 -2.0815 -0.7105 179.9266 179.9309 0.5216 -1.543 179.0478 -179.9546 -0.3617 -0.5809 179.0119 -0.0023 -179.9961 -179.9964 0.0098 -0.0093 179.8864 -179.5452 0.3505 -179.4951 0.4776 -0.0894 179.8833 0.0397 -179.9327 -179.5486 0.479 -179.9496 -0.0052 0.0441 179.9885 179.9553 0.011 0.0603 -179.884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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= 10440 NPrTT= 54412 LenC2= 8911 LenP2D= 29325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00626 0.00904 0.01523 0.01688 0.01773 0.02099 0.02133 0.02136 0.02144 0.02147 0.02152 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02163 0.02169 0.02171 0.02178 0.02186 0.02198 0.03054 0.04025 0.04905 0.05530 0.05814 0.06648 0.11109 0.11739 0.13970 0.14775 0.15883 0.15990 0.15998 0.16000 0.16004 0.16037 0.16476 0.17738 0.19684 0.21001 0.21186 0.21997 0.23099 0.23440 0.23863 0.24165 0.24616 0.24947 0.25007 0.25037 0.25564 0.26424 0.28513 0.30025 0.31209 0.32895 0.33831 0.34086 0.34143 0.35110 0.35176 0.35186 0.35206 0.35215 0.35527 0.37734 0.40700 0.42181 0.42230 0.42668 0.44372 0.44913 0.45998 0.46391 0.46460 0.46546 0.46585 0.47905 0.49011 0.51851 0.52609 0.52748 0.52846 0.53286 0.55051 0.90761 RFO step: Lambda=-2.28726235D-08. 1 2 0.00076869 0.00000024 0.00000019 0.00000014 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 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 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 2.80430 2.64638 2.38963 2.64310 1.87649 2.65731 1.86548 2.65759 1.86956 2.92510 2.92695 2.87386 2.10027 2.07972 2.09635 2.80609 2.67426 2.68419 2.69677 2.69184 2.67018 2.63841 2.06686 2.66854 2.07310 2.65876 2.06966 2.65208 2.06973 2.70103 2.67387 2.07459 2.67243 2.06703 1.99268 1.90427 1.96412 1.93527 1.90585 1.92181 1.86957 2.01346 1.84343 1.90312 1.95932 1.82958 1.89109 1.94336 1.92721 1.91010 2.13747 2.13886 2.00531 2.09905 2.11801 2.06477 2.11483 2.09037 2.07620 2.14292 2.03120 2.10904 2.10858 2.07376 2.10067 2.11700 2.08769 2.07848 2.11490 2.09161 2.07619 2.07329 2.07843 2.13135 2.10679 2.09815 2.07821 2.17744 1.98494 2.12076 2.08309 2.09641 2.10367 2.08750 2.12090 2.07472 2.14581 2.03826 2.09910 -0.87128 -2.98335 1.26166 0.31646 -2.83250 3.13527 0.00240 -0.02333 3.12824 0.02424 -3.11256 1.00824 3.05349 -1.10405 -3.04743 -1.00218 1.12346 -0.98018 1.06508 -3.09246 2.59169 -0.60808 0.41684 -2.78294 -1.68616 1.39725 1.72812 -1.35682 -2.38854 0.80970 -0.31840 2.87984 -3.10806 0.09829 0.09177 -2.98506 -3.08272 0.06674 0.00393 -3.12979 3.08155 -0.09390 -0.00447 3.10325 0.08158 -3.05233 -3.12425 0.02502 3.06047 -0.06076 -0.01780 -3.13903 3.13676 0.01156 -0.01205 -3.13724 -3.13496 -0.00199 -0.01405 3.11892 0.00037 -3.13561 3.13413 -0.00185 0.00070 3.12970 -3.10732 0.02168 -3.13930 -0.00842 -0.01462 3.11625 -0.00270 -3.13468 -3.13572 0.01549 -3.14090 -0.00426 -0.00494 3.13170 3.14067 0.00373 0.01134 -3.12560 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 0.00004 0.00004 0.00004 0.00006 -0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00012 0.00002 -0.00005 -0.00003 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00009 -0.00002 -0.00007 -0.00007 -0.00003 0.00006 -0.00005 -0.00006 0.00007 0.00002 -0.00007 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0.00004 -0.00010 0.00003 2.80436 2.64653 2.38968 2.64311 1.87650 2.65737 1.86547 2.65767 1.86956 2.92512 2.92690 2.87384 2.10027 2.07971 2.09634 2.80601 2.67425 2.68418 2.69670 2.69188 2.67018 2.63839 2.06685 2.66852 2.07310 2.65874 2.06965 2.65207 2.06971 2.70103 2.67385 2.07458 2.67241 2.06703 1.99252 1.90425 1.96406 1.93520 1.90583 1.92187 1.86957 2.01337 1.84346 1.90314 1.95918 1.82956 1.89111 1.94342 1.92725 1.91014 2.13735 2.13882 2.00547 2.09903 2.11801 2.06480 2.11481 2.09042 2.07617 2.14287 2.03116 2.10914 2.10854 2.07372 2.10074 2.11699 2.08765 2.07852 2.11489 2.09161 2.07620 2.07319 2.07843 2.13144 2.10683 2.09809 2.07823 2.17742 1.98492 2.12080 2.08306 2.09641 2.10370 2.08747 2.12095 2.07469 2.14578 2.03824 2.09916 -0.87200 -2.98405 1.26090 0.31721 -2.83186 3.13527 0.00238 -0.02313 3.12842 0.02380 -3.11286 1.00831 3.05349 -1.10393 -3.04744 -1.00226 1.12350 -0.98013 1.06505 -3.09237 2.59226 -0.60758 0.41740 -2.78244 -1.68559 1.39776 1.72748 -1.35744 -2.38923 0.80905 -0.31909 2.87918 -3.10868 0.09770 0.09121 -2.98559 -3.08261 0.06682 0.00401 -3.12975 3.08147 -0.09398 -0.00452 3.10321 0.08148 -3.05231 -3.12438 0.02502 3.06046 -0.06075 -0.01778 -3.13899 3.13686 0.01167 -0.01206 -3.13725 -3.13500 -0.00201 -0.01410 3.11889 0.00032 -3.13559 3.13412 -0.00179 0.00069 3.12970 -3.10734 0.02168 -3.13930 -0.00840 -0.01463 3.11627 -0.00267 -3.13467 -3.13570 0.01549 -3.14077 -0.00427 -0.00488 3.13162 3.14058 0.00378 0.01124 -3.12557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.002872 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.679255e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 7 11 8 16 30 17 31 20 32 7 8 9 21 22 23 10 13 14 11 12 15 16 24 18 25 19 26 17 27 17 20 28 20 29 1.484 1.4004 1.2645 1.3987 0.993 1.4062 0.9872 1.4063 0.9893 1.5479 1.5489 1.5208 1.1114 1.1005 1.1093 1.4849 1.4152 1.4204 1.4271 1.4245 1.413 1.3962 1.0937 1.4121 1.097 1.407 1.0952 1.4034 1.0953 1.4293 1.4149 1.0978 1.4142 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 16 17 20 7 7 7 8 8 9 1 1 1 6 6 22 2 2 6 6 6 13 8 8 11 1 1 10 10 10 16 9 9 18 9 9 19 11 11 17 3 3 12 4 4 15 13 13 20 14 14 20 5 5 18 1 3 4 5 6 6 6 6 6 6 7 7 7 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 20 20 20 11 30 31 32 8 9 21 9 21 21 6 22 23 22 23 23 6 10 10 13 14 14 11 12 12 10 15 15 16 24 24 18 25 25 19 26 26 17 27 27 12 17 17 15 16 16 20 28 28 20 29 29 18 19 19 114.1724 109.1068 112.5355 110.8829 109.1972 110.1118 107.1186 115.3627 105.621 109.041 112.2607 104.8273 108.3515 111.3466 110.421 109.4404 122.4679 122.5479 114.8961 120.267 121.3533 118.3027 121.1711 119.7695 118.9574 122.7805 116.3791 120.839 120.8126 118.8176 120.3594 121.2949 119.6156 119.0879 121.1747 119.8405 118.9568 118.7907 119.085 122.1173 120.7104 120.215 119.0727 124.7582 113.7286 121.5108 119.3523 120.1156 120.5313 119.605 121.5186 118.8725 122.9461 116.7839 120.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 30 30 31 31 32 32 8 8 8 9 9 9 21 21 21 7 7 9 9 21 21 7 7 8 8 21 21 2 2 6 6 6 6 14 14 6 6 13 13 8 8 12 12 8 8 11 11 1 1 10 10 10 10 24 24 9 9 25 25 9 9 26 26 11 11 27 27 3 3 12 12 13 13 28 28 14 14 29 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 11 11 16 16 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 22 23 10 15 12 17 15 16 18 19 1 22 23 1 22 23 1 22 23 2 10 2 10 2 10 13 14 13 14 13 14 11 12 11 12 18 25 18 25 19 26 19 26 1 15 1 15 16 24 16 24 17 27 17 27 3 17 3 17 20 28 20 28 20 29 20 29 4 16 4 16 4 15 4 15 5 19 5 19 5 18 5 -49.9206 -170.9334 72.2876 18.1317 -162.2901 179.638 0.1376 -1.3366 179.2351 1.3891 -178.3366 57.7677 174.9522 -63.2575 -174.6052 -57.4207 64.3697 -56.16 61.0245 -177.1852 148.4932 -34.8405 23.883 -159.4506 -96.6099 80.0565 99.0142 -77.7402 -136.8532 46.3924 -18.2431 165.0025 -178.0787 5.6318 5.2579 -171.0316 -176.6269 3.8239 0.2252 -179.324 176.5601 -5.3803 -0.2562 177.8034 4.6744 -174.8855 -179.0065 1.4336 175.352 -3.4813 -1.0197 -179.853 179.7228 0.6625 -0.6902 -179.7505 -179.6202 -0.1142 -0.8049 178.7011 0.0211 -179.6575 179.5726 -0.106 0.04 179.3185 -178.0364 1.2421 -179.8684 -0.4822 -0.8379 178.5482 -0.155 -179.6041 -179.6635 0.8874 -179.9604 -0.2439 -0.2831 179.4334 179.9474 0.2139 0.6497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107912 0.000000 5.524040 5.063705 0.000000 4.735259 6.351029 2.777239 0.000000 7.791365 6.170015 11.063144 11.829769 0.000000 2.442752 2.422846 6.175421 6.417319 5.663469 0.000000 1.431601 3.597174 6.260655 5.915617 6.396460 1.528832 0.000000 2.882441 1.225804 4.877566 5.628548 6.405859 1.518251 2.472613 0.000000 3.784012 2.862459 7.373961 7.829478 4.149486 1.513984 2.523648 2.524945 0.000000 2.439197 2.353864 3.654878 4.150271 7.794307 2.536893 2.752569 1.479485 3.830485 0.000000 1.370851 3.598126 4.154804 3.655602 8.336191 2.824301 2.331396 2.483513 4.259013 1.398268 0.000000 3.701035 2.816244 2.380791 3.665856 8.754977 3.834116 4.128366 2.497157 4.997708 1.397492 2.424398 0.000000 4.756914 3.722235 8.434829 8.914643 3.658216 2.518825 3.599579 3.573386 1.394116 4.924889 5.335002 6.061183 0.000000 4.436542 3.266149 7.650905 8.223536 3.658815 2.518642 3.079143 3.117975 1.394374 4.319921 4.812095 5.353904 2.416013 0.000000 2.354693 4.767482 3.665145 2.380844 9.710001 4.215305 3.577246 3.765640 5.651663 2.417470 1.395660 2.796902 6.717907 6.146501 0.000000 4.161434 4.209048 1.362691 2.394080 10.066709 4.946437 4.933233 3.773091 6.223592 2.414208 2.792144 1.395378 7.306923 6.571989 2.417958 0.000000 3.640608 5.009905 2.393897 1.362539 10.495592 5.098986 4.714649 4.266278 6.497256 2.787773 2.416295 2.418833 7.587909 6.910764 1.395155 1.395076 0.000000 6.026570 4.690273 9.597450 10.198305 2.386264 3.802059 4.761088 4.745543 2.414778 6.151724 6.619932 7.225512 1.394857 2.789714 8.011583 8.516805 8.860846 0.000000 5.777083 4.337160 8.916318 9.600072 2.387197 3.801948 4.380936 4.412792 2.414943 5.678984 6.206270 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7.522905 6.688703 7.638611 4.565587 5.930145 4.917217 0.000000 4.618755 4.479315 8.767640 8.972225 4.641282 2.748477 3.593786 4.061994 2.177281 5.187338 5.363924 6.421872 1.097035 3.432162 6.673457 7.542885 7.635030 2.168833 3.916994 3.430621 2.374682 3.294626 4.334294 6.636038 0.000000 4.524207 2.792489 7.117823 7.901544 4.562090 2.780586 3.299773 2.839504 2.182939 3.947787 4.650359 4.841350 3.430879 1.095214 5.949241 6.082091 6.546525 3.917251 2.161269 3.425348 3.818706 3.910550 2.813278 4.802192 4.343570 0.000000 2.584820 5.832120 4.640696 2.796726 10.407832 4.883991 4.022069 4.702200 6.316613 3.453857 2.168116 3.936456 7.228005 6.991964 1.095254 3.474688 2.191710 8.551604 8.346330 9.042417 4.935571 4.555951 4.305243 5.029996 7.065427 6.638233 0.000000 6.764232 5.985362 10.822902 11.233208 2.747527 4.726067 5.477336 5.908492 3.455470 7.230329 7.544468 8.410997 2.180601 3.920282 8.914249 9.648723 9.858176 1.097828 3.450754 2.187593 4.715628 5.080203 5.866264 8.450078 2.496300 5.014971 9.318083 0.000000 6.702536 4.867936 9.549577 10.407642 2.593251 4.750044 5.289307 5.155728 3.461038 6.409579 7.061540 7.289048 3.913608 2.187474 8.392661 8.567620 9.050954 3.435668 1.093827 2.165698 5.590173 5.496222 4.850182 7.116376 5.010502 2.509246 9.003219 4.342950 0.000000 6.005843 6.064807 0.992995 2.159810 12.249402 6.958733 6.961320 5.734017 8.284417 4.415139 4.641345 3.242159 9.436542 8.606427 3.860066 1.962539 2.460981 10.697415 9.962045 10.928874 7.111468 7.930621 7.013350 3.636459 9.461134 7.921689 4.586233 11.590753 10.385616 0.000000 4.908524 7.079191 3.686406 0.987169 12.469437 6.857059 6.266204 6.214250 8.325600 4.744509 3.991166 4.425453 9.339376 8.880150 2.595978 3.239999 2.003970 10.681315 10.273826 11.097961 6.898466 6.950749 6.426825 5.376471 9.196285 8.351574 2.490495 11.490653 10.834528 3.117159 0.000000 8.330702 7.000774 12.050947 12.693978 0.989330 6.220484 6.892491 7.169587 4.720524 8.564269 9.028145 9.644592 3.941799 4.420424 10.429167 10.953882 11.296540 2.542284 3.243949 1.987071 6.540099 6.608939 6.928092 9.538441 4.661444 5.370212 10.896579 2.388823 3.565262 12.878831 13.016168 0.000000 1.1168164 0.1402338 0.1301022 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= 213 214 214 214 214 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 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= 10440 NPrTT= 54412 LenC2= 8833 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.372533441606 -953.378362976117 -0.005829534511 -953.591941464122 -0.213578488005 -953.640787556773 -0.048846092651 -953.697293016048 -0.056505459275 -953.699968521676 -0.002675505628 -953.700274347124 -0.000305825447 -953.700365363191 -0.000091016067 -953.700377531341 -0.000012168151 -953.700282380677 0.000095150664 -953.700282429300 -0.000000048623 -953.700282614092 -0.000000184792 -953.700282699166 -0.000000085075 -953.700282720696 -0.000000021530 -953.700282721707 -0.000000001011 -953.700282721779 -0.000000000072 -953.700282721788 -0.000000000009 -953.700282722 17 9.507100903601e+02 -5.153869582543e+03 1.787653094199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49054059e-01 -1.93453262e+00 1.59697495e-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 8 8 8 8 8 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 0.006645273 -0.021797540 0.003722435 -0.022971844 0.051389312 0.007290297 0.009577520 0.024824619 0.000473759 0.030058293 0.015780406 -0.002566189 -0.022528331 0.009534254 -0.021300726 -0.008508204 0.002074663 -0.005606321 -0.023768496 -0.009148371 -0.000441417 0.024419589 -0.026205343 -0.003928780 0.023504915 -0.008095184 0.009355812 -0.019656346 0.002520195 -0.000252520 0.022624851 -0.004795119 0.000517399 0.011442102 0.003425333 -0.001216527 -0.004439814 -0.001479699 0.005123597 -0.005288343 0.002336873 -0.007226658 -0.001596412 -0.004145200 0.000219954 -0.015492121 0.008192286 0.002399596 -0.026774350 -0.022139076 0.002659617 0.002189826 -0.004066003 0.011893398 0.001054491 0.004009567 -0.016030900 0.013213089 -0.003586726 0.005537694 0.000270887 -0.004967873 0.005734152 -0.000679591 -0.004292139 0.001892569 -0.001189293 0.006496297 -0.006216592 -0.002902479 0.003206680 0.000658615 0.003160393 -0.001564773 0.005170506 0.004609276 0.001496869 -0.003643770 -0.000239685 -0.006829202 -0.000954377 -0.006637695 -0.000289147 0.005217772 -0.004353423 0.002041106 -0.003917340 0.018939371 -0.001148787 -0.002303141 0.008405583 -0.012398979 -0.001721085 -0.013089030 -0.000379299 0.009459173 0.051389312 0.012124132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.721436100873 -953.721458290667 -0.000022189794 -953.721457814767 0.000000475900 -953.721458417565 -0.000000602799 -953.721458456214 -0.000000038649 -953.721458467889 -0.000000011676 -953.721458468267 -0.000000000377 -953.721458468272 -0.000000000005 -953.721458468279 -0.000000000007 -953.721458468 9 9.492881157173e+02 -5.101254396303e+03 1.762321161915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828277 -18.806551 -18.794828 -18.793299 -18.751072 -9.995621 -9.989109 -9.984116 -9.976293 -9.970918 -9.967742 -9.928572 -9.927956 -9.924790 -9.917571 -9.916983 -9.913789 -9.913151 -9.908960 -9.905034 -1.007772 -0.985990 -0.972195 -0.969744 -0.946300 -0.794537 -0.785623 -0.741212 -0.705480 -0.696214 -0.683133 -0.664645 -0.616246 -0.603945 -0.569863 -0.558645 -0.548002 -0.523969 -0.520088 -0.496789 -0.481919 -0.466564 -0.455528 -0.440763 -0.422346 -0.413727 -0.406477 -0.400401 -0.395390 -0.390672 -0.382467 -0.375341 -0.362729 -0.357941 -0.355709 -0.352250 -0.347671 -0.331985 -0.326186 -0.322674 -0.313064 -0.308452 -0.299397 -0.294896 -0.281862 -0.257253 -0.231230 -0.229110 -0.201889 -0.198340 -0.189181 -0.093595 -0.042316 -0.040490 -0.031677 -0.003345 -0.001630 0.030117 0.038878 0.058449 0.082709 0.091448 0.093268 0.097345 0.103521 0.117975 0.129775 0.138088 0.140463 0.149181 0.152298 0.157084 0.163984 0.169716 0.175440 0.179369 0.189600 0.198162 0.215741 0.221776 0.230010 0.239895 0.246463 0.249122 0.259573 0.263665 0.277404 0.283500 0.288353 0.299316 0.309116 0.310299 0.315555 0.320720 0.331344 0.333650 0.338970 0.342911 0.353422 0.359353 0.363304 0.370528 0.376943 0.381149 0.388044 0.393333 0.398540 0.401238 0.405723 0.415271 0.417380 0.422218 0.427398 0.435924 0.451341 0.462005 0.468682 0.478708 0.485032 0.491281 0.502397 0.513995 0.517749 0.530702 0.536330 0.542429 0.568976 0.584597 0.604264 0.618128 0.624599 0.637349 0.641036 0.650135 0.664261 0.682728 0.695011 0.702870 0.710098 0.725178 0.750895 0.753493 0.780475 0.804044 0.818531 0.830237 0.846475 0.856943 0.865401 0.875292 0.891002 0.899692 0.910583 0.926405 0.938241 0.942655 0.969169 0.974069 0.979105 1.017472 1.019440 1.030986 1.047424 1.054362 1.074286 1.085619 1.095973 1.116583 1.137447 1.154747 1.167605 1.176840 1.205614 1.231695 1.315803 1.356309 1.385872 1.446123 1.470348 1.664913 1.698100 1.719436 1.742100 1.793452 22.245094 22.358029 22.481090 22.517172 22.552281 22.567148 22.573906 22.583055 22.631228 22.677555 22.688156 22.696174 22.715767 22.770857 22.776674 41.476666 41.516195 41.519285 41.554420 41.563330 29.117123 29.116082 29.116950 29.116926 29.116833 15.955979 15.955266 15.954910 15.955332 15.957408 15.958091 15.954840 15.953160 15.952408 15.955034 15.953479 15.954803 15.954843 15.954551 15.954456 2.530850 2.495573 2.582674 2.648359 2.627632 1.640658 1.541222 1.612305 1.754559 1.834056 1.604188 1.786158 1.680876 1.712967 1.515810 1.678653 1.686717 1.743089 1.614334 1.432653 1.623358 1.514152 1.663088 1.459920 1.479256 1.451630 1.441608 1.373577 1.380747 1.478956 1.254164 1.424423 1.665162 1.510392 1.924840 1.813552 2.121002 1.798858 1.769518 1.809156 2.192254 1.763279 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85933 0.94677 0.90735 0.98576 1.14566 1.29314 0.17979 0.34390 0.45339 1.13254 0.85913 0.97692 0.86745 1.30928 1.07913 0.97549 0.41785 0.22570 0.35122 1.13230 0.85945 0.94828 0.90098 0.99695 1.14599 1.31344 0.21108 0.39279 0.52486 1.13225 0.85953 0.94108 0.89999 1.05207 1.09699 1.31773 0.31785 0.31963 0.53473 1.13231 0.85944 0.94888 0.89911 0.98480 1.28909 1.17945 0.23368 0.50620 0.39901 1.17425 0.81393 0.71740 0.68143 0.88014 0.86619 0.91189 0.08513 0.05240 0.20845 1.17446 0.81405 0.74870 0.64504 0.70600 0.92508 0.94002 0.07330 0.16593 0.16941 1.17460 0.81374 0.78458 0.35704 0.91533 0.86747 0.68588 0.07076 0.08574 0.18066 1.17434 0.81399 0.74905 0.40244 0.88301 0.82519 0.88933 -0.16211 0.09569 -0.21694 1.17426 0.81388 0.74193 0.45289 0.90883 0.89483 0.83688 -0.04792 -0.27148 0.26775 1.17441 0.81381 0.76884 0.34673 0.87375 0.85508 0.81029 -0.07812 0.01168 0.17939 1.17432 0.81401 0.74770 0.58363 0.90182 0.96342 0.76479 0.13405 0.19356 0.21936 1.17440 0.81403 0.75188 0.55750 0.91391 0.79626 0.89986 0.08224 0.24459 0.19697 1.17439 0.81399 0.75307 0.55173 0.93104 0.78874 0.89041 0.10256 0.19652 0.14406 1.17423 0.81412 0.73689 0.55614 0.89933 0.92821 0.83972 0.13468 0.14849 0.27670 1.17435 0.81399 0.76523 0.32726 0.88160 0.83333 0.84703 -0.01071 0.01081 0.20912 1.17442 0.81397 0.76987 0.32379 0.75895 0.94771 0.83184 -0.00192 -0.03264 0.21624 1.17432 0.81415 0.74330 0.53508 0.92420 0.82735 0.88407 0.15128 0.23387 0.09804 1.17434 0.81411 0.74886 0.55095 0.91244 0.81561 0.90238 0.04396 0.23547 0.16488 1.17448 0.81404 0.77630 0.32626 0.76998 0.83049 0.92172 -0.02628 0.14849 -0.01472 0.50762 0.22698 0.51493 0.23900 0.51174 0.26622 0.50433 0.19513 0.51626 0.25267 0.51523 0.24208 0.50772 0.23868 0.51340 0.26721 0.51113 0.23752 0.47378 0.14250 0.47695 0.14266 0.48499 0.16143 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 O O O O O 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 -0.247441 -0.194703 -0.426108 -0.471864 -0.431969 -0.391197 -0.361987 0.064194 0.546003 0.228154 0.244143 -0.496649 -0.431646 -0.346528 -0.508525 0.147971 0.197776 -0.385665 -0.363005 0.279233 0.265394 0.246069 0.222039 0.300535 0.231072 0.242685 0.253603 0.219388 0.251347 0.383718 0.380384 0.353578 0.00000 5.32407247e-01 -2.21419906e+00 3.83075869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3532 -5.6279 0.9737 5.8697 -82.6831 -122.3158 -112.6061 -7.3950 -11.3863 -2.2686 23.1852 -16.4475 -6.7377 -7.3950 -11.3863 -2.2686 50.9719 -23.3869 10.0846 22.8247 -107.8902 72.1351 -13.1814 0.8623 -1.2367 12.2368 -6645.2238 -1033.0093 -353.6341 -213.5045 -545.7453 -93.5070 54.3594 17.7225 31.5504 -1552.8975 -1535.8372 -227.3439 7.4090 3.2861 0.1621 0 -953.7214585 6.274E-9 1.785E-5 17.2376275,-12.2282811,-5.0093464,-5.4980243,-8.4653999,-1.6866352 C01 [X(C15H12O5)] 0.5324072 -2.2141991 0.3830759 @ 0.000000451 -0.000045148 0.000045631 -0.000008047 0.000014661 0.000000803 0.000001957 -0.000018638 -0.000006461 0.000016706 -0.000011986 0.000009906 -0.000028804 0.000012231 -0.000005465 0.000005528 0.000002725 0.000010126 -0.000034929 0.000016997 -0.000020741 0.000021281 -0.000047657 -0.000021922 -0.000019916 0.000004303 0.000009792 -0.000022170 -0.000024859 0.000006453 0.000002812 0.000088229 -0.000007409 0.000033779 0.000014908 -0.000009904 0.000009950 0.000008499 0.000000235 0.000003039 0.000002250 -0.000007143 0.000034097 -0.000027683 0.000004902 -0.000018610 0.000008829 -0.000000064 -0.000025042 0.000006633 0.000003940 -0.000022452 0.000011303 -0.000011583 0.000005062 -0.000002628 -0.000008760 0.000044854 -0.000013512 0.000001920 -0.000002843 0.000010150 -0.000001894 0.000003295 -0.000002150 0.000006867 0.000004546 -0.000008581 0.000011253 -0.000004530 -0.000006836 -0.000007715 -0.000000489 0.000012214 -0.000000181 0.000001564 -0.000007458 -0.000002476 -0.000008937 0.000002252 0.000013760 0.000005463 0.000010839 -0.000002615 -0.000000852 -0.000009385 -0.000005861 0.000002231 -0.000001579 -0.000002529 -0.000007010 0.000001656 0.000008561 0.000008014 -0.000000581 -0.000011428 260.15749999999986 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000125100 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20563.inp" -scrdir="/scratch/" chk=000125100-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 000125100 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000043 0.022036 0.007421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.9236682511 224 528 224 71 71 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 0 260.15749999999986 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219887 0.000000 5.628443 5.160056 0.000000 4.879553 6.444312 2.700204 0.000000 7.878209 6.398049 11.414330 12.118992 0.000000 2.517638 2.470008 6.265655 6.537196 5.765143 0.000000 1.483972 3.663878 6.424812 6.129412 6.413182 1.547899 0.000000 2.957014 1.264538 4.944367 5.702815 6.605117 1.548874 2.524222 0.000000 3.842291 2.938527 7.525269 7.987575 4.245851 1.520782 2.515480 2.594172 0.000000 2.482272 2.413400 3.735155 4.221753 7.988793 2.557426 2.813789 1.484918 3.892547 0.000000 1.400403 3.696122 4.229628 3.749154 8.504321 2.883975 2.421828 2.536760 4.339425 1.427066 0.000000 3.760248 2.879775 2.429035 3.665534 9.029525 3.876100 4.224721 2.516846 5.097125 1.424459 2.456419 0.000000 4.697770 4.065000 8.692109 9.059748 3.749834 2.546552 3.437408 3.787416 1.415155 5.060511 5.381110 6.279562 0.000000 4.639666 3.114365 7.803722 8.480520 3.697032 2.564811 3.260533 3.103873 1.420414 4.389175 4.991737 5.429596 2.434408 0.000000 2.390826 4.880760 3.742006 2.489411 9.902086 4.288421 3.694363 3.831853 5.750590 2.469907 1.412996 2.841432 6.762793 6.369028 0.000000 4.230319 4.274636 1.398670 2.374429 10.342230 4.999593 5.057298 3.802225 6.329675 2.452731 2.831075 1.396188 7.487481 6.702176 2.471724 0.000000 3.677355 5.093281 2.451812 1.406187 10.723937 5.149153 4.827704 4.302915 6.590152 2.820496 2.424098 2.435511 7.680454 7.093185 1.403423 1.429325 0.000000 5.990507 5.044527 9.917318 10.389468 2.478763 3.852794 4.635094 4.976393 2.464317 6.322133 6.699716 7.492556 1.412128 2.822483 8.093479 8.749862 9.000254 0.000000 5.939668 4.304886 9.137635 9.879267 2.402112 3.860112 4.499536 4.469155 2.462945 5.789396 6.383538 6.785435 2.820012 1.406953 7.759671 8.077711 8.495474 2.453426 0.000000 6.514282 5.138395 10.111354 10.752333 1.406335 4.360358 5.064329 5.246837 2.840901 6.622902 7.121806 7.705479 2.440294 2.438307 8.524732 9.004207 9.355058 1.414950 1.414189 0.000000 2.707331 2.988724 6.459897 6.620827 6.233604 1.111416 2.154998 2.135727 2.156589 2.928994 3.111418 4.177382 2.627008 3.451704 4.405179 5.206072 5.281157 4.034463 4.613902 4.842001 0.000000 2.061368 4.575655 7.440814 6.930396 6.240612 2.201675 1.100540 3.495461 2.760720 3.860215 3.304518 5.279397 3.270820 3.621963 4.445496 6.056495 5.693963 4.376580 4.642507 4.953551 2.510504 0.000000 2.114103 3.789608 6.468746 6.260060 6.324692 2.196567 1.109341 2.797553 2.806594 3.042910 2.777506 4.329047 3.926066 3.043675 3.952546 5.154357 4.986393 4.926265 4.245978 5.050674 3.087401 1.804024 0.000000 4.648839 2.557087 2.675870 4.538907 8.901745 4.231592 4.865153 2.710040 5.234528 2.174236 3.442944 1.093735 6.410624 5.421496 3.935021 2.165460 3.434647 7.522905 6.688703 7.638611 4.565587 5.930145 4.917217 0.000000 4.618755 4.479316 8.767640 8.972225 4.641283 2.748477 3.593786 4.061995 2.177281 5.187338 5.363924 6.421873 1.097035 3.432162 6.673457 7.542885 7.635030 2.168833 3.916995 3.430622 2.374683 3.294627 4.334294 6.636039 0.000000 4.524207 2.792488 7.117823 7.901544 4.562089 2.780587 3.299773 2.839504 2.182939 3.947787 4.650360 4.841350 3.430879 1.095214 5.949241 6.082091 6.546525 3.917251 2.161268 3.425347 3.818706 3.910550 2.813279 4.802192 4.343570 0.000000 2.584820 5.832119 4.640696 2.796726 10.407831 4.883991 4.022069 4.702200 6.316613 3.453856 2.168116 3.936455 7.228004 6.991964 1.095253 3.474688 2.191709 8.551604 8.346329 9.042416 4.935570 4.555950 4.305243 5.029996 7.065427 6.638233 0.000000 6.764232 5.985362 10.822902 11.233207 2.747527 4.726067 5.477336 5.908492 3.455470 7.230329 7.544468 8.410997 2.180601 3.920282 8.914249 9.648723 9.858176 1.097828 3.450755 2.187594 4.715628 5.080204 5.866264 8.450078 2.496300 5.014971 9.318083 0.000000 6.702536 4.867937 9.549577 10.407642 2.593251 4.750045 5.289306 5.155728 3.461038 6.409579 7.061541 7.289049 3.913608 2.187474 8.392661 8.567620 9.050954 3.435669 1.093827 2.165698 5.590173 5.496222 4.850181 7.116376 5.010503 2.509246 9.003218 4.342951 0.000000 6.005843 6.064806 0.992995 2.159809 12.249402 6.958733 6.961320 5.734017 8.284417 4.415139 4.641344 3.242159 9.436541 8.606427 3.860066 1.962539 2.460981 10.697415 9.962045 10.928874 7.111467 7.930620 7.013350 3.636459 9.461134 7.921689 4.586232 11.590753 10.385616 0.000000 4.908524 7.079190 3.686406 0.987170 12.469437 6.857059 6.266205 6.214250 8.325601 4.744509 3.991166 4.425453 9.339376 8.880151 2.595978 3.239999 2.003970 10.681315 10.273826 11.097961 6.898465 6.950748 6.426825 5.376472 9.196285 8.351574 2.490495 11.490654 10.834528 3.117159 0.000000 8.330702 7.000775 12.050947 12.693977 0.989330 6.220484 6.892491 7.169587 4.720523 8.564269 9.028145 9.644592 3.941799 4.420424 10.429167 10.953882 11.296540 2.542285 3.243949 1.987072 6.540100 6.608939 6.928091 9.538441 4.661444 5.370212 10.896579 2.388824 3.565262 12.878831 13.016168 0.000000 C15H12O5 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 0 260.15749999999986 AuxInfo=1/0/N:13,14,18,19,12,15,7,9,20,10,6,16,17,11,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s10;s9;s9;s11;s3s12;s4s15s16;s13;s14;s5s18s19;s6;s7;s7;s12;s13;s14;s15;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1168164 0.1402338 0.1301022 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= 10440 NPrTT= 54412 LenC2= 8833 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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. 1 Closed 1 0 1 -953.405930039196 -953.504439835168 -0.098509795971 -953.577570391857 -0.073130556689 -952.657922090752 0.919648301105 -953.626258993841 -0.968336903089 -953.709364721150 -0.083105727309 -953.719360819350 -0.009996098201 -953.721219384393 -0.001858565042 -953.721412134337 -0.000192749944 -953.721427435052 -0.000015300715 -953.721428404790 -0.000000969738 -953.721427019659 0.000001385131 -953.721428824952 -0.000001805293 -953.721428819987 0.000000004964 -953.721428866411 -0.000000046424 -953.721428870720 -0.000000004309 -953.721428870905 -0.000000000185 -953.721428870906 0.000000000000 -953.721428870947 -0.000000000041 -953.721428871 19 9.492883738539e+02 -5.101255067703e+03 1.762321596728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 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= 1.10D-14 1.01D-09 XBig12= 6.96D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 2.01D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 7.56D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 8.78D-04 3.08D-03. 84 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.78D-07 3.76D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.61D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 3.73D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.322 -6.910 153.102 7.516 8.744 107.275 531.914 -39.436 353.675 18.969 24.334 202.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.700S 2017-07-18T10:54:44.000+02:00 -18.82827 -18.80655 -18.79483 -18.79329 -18.75106 -9.99561 -9.98911 -9.98410 -9.97628 -9.97092 -9.96774 -9.92857 -9.92794 -9.92478 -9.91757 -9.91696 -9.91379 -9.91316 -9.90897 -9.90504 -1.00777 -0.98599 -0.97220 -0.96974 -0.94629 -0.79453 -0.78562 -0.74121 -0.70548 -0.69621 -0.68314 -0.66465 -0.61624 -0.60394 -0.56987 -0.55864 -0.54800 -0.52397 -0.52008 -0.49679 -0.48192 -0.46656 -0.45552 -0.44076 -0.42235 -0.41372 -0.40647 -0.40040 -0.39538 -0.39067 -0.38247 -0.37534 -0.36272 -0.35794 -0.35571 -0.35224 -0.34767 -0.33198 -0.32618 -0.32267 -0.31306 -0.30845 -0.29940 -0.29490 -0.28186 -0.25724 -0.23124 -0.22911 -0.20188 -0.19834 -0.18918 -0.09359 -0.04232 -0.04048 -0.03168 -0.00334 -0.00163 0.03012 0.03889 0.05846 0.08271 0.09146 0.09327 0.09735 0.10352 0.11799 0.12978 0.13809 0.14047 0.14919 0.15230 0.15709 0.16399 0.16972 0.17544 0.17938 0.18960 0.19817 0.21574 0.22179 0.23001 0.23992 0.24653 0.24916 0.25956 0.26378 0.27739 0.28348 0.28835 0.29930 0.30915 0.31032 0.31556 0.32076 0.33136 0.33366 0.33898 0.34289 0.35346 0.35937 0.36333 0.37052 0.37695 0.38117 0.38805 0.39334 0.39854 0.40129 0.40579 0.41528 0.41740 0.42223 0.42742 0.43600 0.45135 0.46199 0.46868 0.47871 0.48504 0.49128 0.50241 0.51400 0.51775 0.53071 0.53631 0.54243 0.56896 0.58457 0.60425 0.61813 0.62460 0.63732 0.64104 0.65016 0.66429 0.68268 0.69501 0.70287 0.71010 0.72519 0.75087 0.75348 0.78048 0.80403 0.81854 0.83021 0.84648 0.85695 0.86539 0.87530 0.89101 0.89969 0.91058 0.92640 0.93825 0.94268 0.96917 0.97407 0.97910 1.01751 1.01944 1.03102 1.04745 1.05436 1.07432 1.08563 1.09598 1.11656 1.13744 1.15477 1.16758 1.17686 1.20559 1.23179 1.31587 1.35630 1.38589 1.44610 1.47034 1.66491 1.69810 1.71945 1.74209 1.79347 22.24510 22.35803 22.48110 22.51717 22.55228 22.56716 22.57390 22.58307 22.63123 22.67757 22.68816 22.69619 22.71576 22.77087 22.77667 41.47667 41.51619 41.51929 41.55443 41.56334 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 O O O O O 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 -0.247474 -0.194754 -0.426112 -0.471861 -0.431963 -0.391144 -0.362082 0.064333 0.546118 0.228203 0.244066 -0.496616 -0.431606 -0.346687 -0.508378 0.147966 0.197686 -0.385672 -0.363016 0.279228 0.265386 0.246067 0.222068 0.300489 0.231057 0.242724 0.253540 0.219394 0.251369 0.383715 0.380378 0.353578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.247474 -0.194754 -0.042398 -0.091483 -0.078386 -0.125759 0.106054 0.064333 0.546118 0.228203 0.244066 -0.196127 -0.200549 -0.103964 -0.254838 0.147966 0.197686 -0.166277 -0.111647 0.279228 0.00000 -5.28703454e-01 2.24708572e+00 6.16345995e-02 3.02321647e+02 -6.90957012e+00 1.53102255e+02 7.51607556e+00 8.74357913e+00 1.07275296e+02 -7.1880 -1.9168 0.0005 0.0007 0.0008 6.6764 25.8614 31.4881 53.6183 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 25.7824 31.3183 53.5720 89.9695 118.6681 152.8272 168.8639 204.8815 222.3242 236.6232 260.1148 285.2465 325.8377 336.3059 353.8861 367.9227 374.2118 394.0060 410.9190 425.1767 428.3133 446.0388 459.6851 478.7519 511.1061 537.8247 578.2888 610.1642 631.5065 643.1810 690.1805 697.3155 720.6209 728.1125 749.8813 790.0761 796.4938 804.2114 830.4431 832.0333 845.9559 909.4536 924.6590 934.5199 954.9256 962.7609 1004.1046 1028.5445 1067.7619 1089.7767 1105.2365 1140.8576 1144.3652 1159.6344 1178.2710 1182.3836 1196.3843 1199.7776 1213.9201 1249.6020 1259.1824 1270.4929 1296.9275 1316.0308 1329.5647 1368.5671 1393.3499 1417.0837 1427.8334 1450.3082 1464.0830 1504.8064 1506.8713 1583.9761 1591.2902 1597.7605 1628.5319 1641.7572 2963.8692 2986.4779 3106.1476 3110.9534 3134.7547 3143.7389 3149.7973 3173.4914 3173.5232 3536.1589 3581.8142 3616.6470 7.8510 4.1314 6.5699 7.2683 6.0474 5.9030 6.5566 6.0728 4.6358 5.9414 4.7442 5.1477 1.4482 2.9285 1.1203 6.1545 6.9838 5.0062 2.9542 4.3868 5.0374 1.3841 2.2036 8.0278 4.2871 3.2574 5.5655 6.1274 6.4799 5.7265 5.1965 5.9800 4.1529 3.5207 3.9299 4.5733 3.8200 1.4602 1.6957 1.5175 4.9726 1.4380 1.6892 2.3098 2.4923 1.7395 2.8381 2.4514 4.3282 2.0391 1.4504 1.6279 1.3886 2.1351 2.0018 1.1303 1.4011 1.3639 1.7420 2.4970 2.4772 1.9291 1.4947 1.9369 1.4474 1.6244 5.8415 5.3978 2.8380 3.3691 1.2341 3.6666 2.8855 10.4262 7.8542 6.6559 6.4808 7.6868 1.0797 1.0679 1.0994 1.0873 1.0966 1.0894 1.0923 1.0930 1.0953 1.0651 1.0660 1.0666 0.0031 0.0024 0.0111 0.0347 0.0502 0.0812 0.1102 0.1502 0.1350 0.1960 0.1891 0.2468 0.0906 0.1951 0.0827 0.4909 0.5762 0.4579 0.2939 0.4672 0.5445 0.1622 0.2744 1.0841 0.6598 0.5551 1.0966 1.3441 1.5226 1.3957 1.4584 1.7132 1.2706 1.0997 1.3020 1.6820 1.4279 0.5564 0.6890 0.6190 2.0967 0.7008 0.8510 1.1885 1.3390 0.9500 1.6859 1.5279 2.9074 1.4268 1.0439 1.2484 1.0714 1.6916 1.6374 0.9310 1.1815 1.1567 1.5124 2.2973 2.3141 1.8346 1.4813 1.9765 1.5075 1.7925 6.6818 6.3865 3.4089 4.1752 1.5586 4.8919 3.8603 15.4125 11.7179 10.0111 10.1267 12.2071 5.5881 5.6116 6.2493 6.2002 6.3491 6.3433 6.3849 6.4854 6.4992 7.8466 8.0579 8.2199 1.7251 1.2542 0.7299 0.0452 2.3716 0.5946 1.3577 3.9271 0.3683 1.6980 3.3230 6.6935 142.2686 40.5949 144.6055 0.8279 4.7841 17.0837 0.6701 2.0596 11.1248 123.8019 15.8181 1.0950 50.0447 48.2271 3.3398 25.1844 3.2535 0.7557 0.7311 25.9948 0.8553 8.9876 3.5961 47.4398 6.6729 23.2912 40.9249 22.3473 17.7039 21.8485 9.5651 9.0797 35.5599 10.5962 9.1749 22.9139 9.9140 363.6674 56.9583 177.6600 156.3596 20.3736 0.4402 17.1163 0.7818 18.0121 40.0799 19.7027 426.4043 109.6175 18.6344 119.9140 48.3544 41.8170 13.5707 30.9903 6.3810 21.5835 6.4978 360.2164 26.3308 172.7414 122.8974 8.0385 32.7600 72.9978 1.6279 52.7052 17.7596 18.5827 20.5405 9.8441 3.5560 8.0412 3.6628 97.0928 45.3842 93.7867 8 8 8 8 8 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 -0.01 0.03 0.12 0.00 0.07 0.33 0.05 -0.05 -0.14 0.03 -0.07 -0.26 -0.08 -0.07 -0.23 0.02 0.06 0.14 0.00 0.05 0.14 0.01 0.06 0.21 0.00 0.03 0.06 0.02 0.03 0.11 0.00 0.02 0.06 0.03 0.01 0.06 0.07 -0.03 0.02 -0.10 0.05 0.01 0.01 -0.02 -0.06 0.04 -0.02 -0.07 0.02 -0.04 -0.13 0.04 -0.07 -0.08 -0.12 0.02 -0.09 -0.05 -0.04 -0.13 0.08 0.07 0.15 -0.01 0.06 0.15 0.02 0.05 0.15 0.04 0.02 0.10 0.14 -0.05 0.06 -0.15 0.10 0.04 0.00 -0.02 -0.10 0.10 -0.11 -0.11 -0.19 0.04 -0.13 0.05 -0.07 -0.22 0.02 -0.08 -0.30 -0.02 -0.11 -0.25 -0.03 0.02 -0.09 0.04 0.06 0.01 0.03 -0.03 0.10 -0.01 -0.06 0.02 -0.02 -0.10 0.06 0.00 0.07 -0.04 -0.02 0.04 -0.08 0.02 0.05 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