Gaussian 09 GINC-KIMIK2073 CBGUSER 000288237 EM64L-G09RevD.01 14-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 196.11529999999993 0 1 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2198.inp" -scrdir="/scratch/" chk=000288237.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288237 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 24 15 25 14 15 6 7 9 16 7 10 17 11 18 9 10 11 19 12 20 13 21 22 23 13 14 15 1.3762 0.9979 1.377 0.9976 1.2077 1.2069 1.5476 1.535 1.5585 1.0762 1.5355 1.5576 1.0756 1.5312 1.0797 1.5922 1.5932 1.5403 1.0884 1.5249 1.0917 1.5245 1.0927 1.1003 1.1004 1.3521 1.4721 1.4728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 7 7 9 5 5 7 7 10 5 5 6 6 11 9 9 9 10 10 11 5 5 5 8 8 12 6 6 6 8 8 13 7 7 7 8 8 22 9 9 13 10 10 12 1 1 3 2 2 4 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 25 9 16 9 16 16 10 17 10 17 17 11 18 11 18 18 10 11 19 11 19 19 8 12 20 12 20 20 8 13 21 13 21 21 8 22 23 22 23 23 13 14 14 12 15 15 3 12 12 4 13 13 112.073 112.1541 104.2481 125.4113 108.2468 125.1607 119.313 104.1385 125.3523 108.3213 124.7872 119.627 107.56 123.5809 107.4898 123.5148 119.8141 93.0581 105.1286 116.711 105.1261 116.4967 117.0981 96.7139 107.0983 115.4537 101.0247 117.491 116.4157 96.7306 106.9119 116.1425 101.1124 117.1619 116.1205 97.9283 112.7262 112.7089 112.9472 112.9221 107.5596 108.2649 123.0539 128.6757 108.4154 122.5741 128.9618 120.1212 110.3465 129.5099 120.1721 109.9519 129.8554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 24 24 25 25 9 9 16 16 9 9 16 16 6 6 6 7 7 7 16 16 16 10 10 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 18 18 18 10 10 10 11 11 11 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 10 10 10 19 19 19 5 5 8 8 20 20 6 6 8 8 21 21 9 9 14 14 9 9 13 13 10 10 12 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 12 4 13 10 17 10 17 11 18 11 18 8 12 20 8 12 20 8 12 20 11 18 11 18 8 13 21 8 13 21 8 13 21 8 22 23 8 22 23 8 22 23 5 12 20 5 12 20 5 12 20 6 13 21 6 13 21 6 13 21 7 22 23 7 22 23 7 22 23 13 14 13 14 13 14 12 15 12 15 12 15 10 15 10 15 1 3 1 3 2 4 2 4 -2.664 178.9013 -2.615 178.8775 0.1419 143.6311 -143.0171 0.4721 -4.3758 -151.1016 145.2547 -1.4711 38.3103 -65.4386 163.1161 -24.0716 -127.8205 100.7341 -175.7759 80.4752 -50.9702 4.6744 151.1776 -145.1062 1.397 -38.5129 65.2985 -163.2618 23.8158 127.6272 -100.9331 175.422 -80.7665 50.6732 31.803 -87.2167 150.787 -32.0146 -151.0343 86.9694 -179.9869 60.9933 -61.0029 -61.0353 47.9025 175.66 45.532 154.4699 -77.7727 177.1591 -73.9031 53.8544 61.1762 -47.5894 -174.8229 -45.3934 -154.159 78.6075 -176.8457 74.3887 -52.8448 -48.722 70.1294 -167.5436 48.7665 167.6179 -70.0551 179.8728 -61.2758 61.0513 67.7233 -113.0654 -32.9115 146.2998 -161.3661 17.8452 -68.6587 109.0108 31.9768 -150.3537 159.8894 -22.4412 0.566 -176.9081 -178.5872 3.9387 44.6378 -133.6073 -136.3216 45.4334 47.4715 -130.8477 -135.3727 46.3082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5742 LenP2D= 20141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.09D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00484 0.01090 0.01136 0.01279 0.01400 0.01577 0.01593 0.01949 0.01998 0.02015 0.02546 0.02968 0.03041 0.03850 0.04215 0.04702 0.04987 0.05574 0.05617 0.05631 0.05809 0.05978 0.06464 0.06630 0.07724 0.07902 0.08712 0.09431 0.10076 0.11176 0.14700 0.14742 0.14862 0.15943 0.16077 0.17845 0.20641 0.21746 0.22743 0.23948 0.24945 0.25034 0.25135 0.25195 0.26007 0.26461 0.27698 0.27916 0.28013 0.28670 0.30562 0.33672 0.33692 0.34495 0.34633 0.34994 0.35341 0.35911 0.36113 0.36497 0.36794 0.41387 0.47435 0.48100 0.48922 0.49748 0.93804 1.00890 RFO step: Lambda=-4.81195470D-08. 1 2 0.00026746 0.00000007 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.67057 1.88173 2.67043 1.88103 2.36261 2.36546 2.90855 2.92623 2.95754 2.05984 2.92365 2.96463 2.06104 2.89448 2.06353 2.97857 2.97723 2.90918 2.07791 2.88738 2.07532 2.88280 2.07391 2.08878 2.08881 2.60743 2.79279 2.79244 1.89311 1.89057 1.81417 2.15319 1.88658 2.16386 2.11880 1.81344 2.14891 1.88789 2.15624 2.12549 1.87071 2.12738 1.87062 2.12853 2.13883 1.62970 1.85127 2.00971 1.85373 2.00830 2.05743 1.68222 1.87924 2.00622 1.78096 2.05393 2.01972 1.67947 1.87325 2.01036 1.78624 2.05866 2.01436 1.70531 1.96652 1.96670 1.96265 1.96204 1.89681 1.87408 2.15656 2.25240 1.87507 2.16562 2.23206 2.12564 1.92269 2.23353 2.12022 1.92738 2.23532 -0.03724 -3.12776 -0.02056 -3.13928 0.00209 2.51594 -2.50656 0.00729 -0.07309 -2.67064 2.57603 -0.02152 0.67182 -1.15782 2.84621 -0.42262 -2.25226 1.75177 -3.08698 1.36657 -0.91259 0.07441 2.67367 -2.57784 0.02143 -0.67531 1.15780 -2.85549 0.42072 2.25384 -1.75945 3.08333 -1.36674 0.90316 0.54737 -1.51748 2.61158 -0.54732 -2.61217 1.51689 3.14053 1.07568 -1.07844 -1.08167 0.83201 3.06269 0.80224 2.71592 -1.33659 3.11111 -1.25839 0.97228 1.08109 -0.82665 -3.05789 -0.80061 -2.70834 1.34360 -3.11054 1.26491 -0.96633 -0.85912 1.20870 -2.92691 0.85977 2.92758 -1.20803 -3.14109 -1.07327 1.07430 1.19056 -1.93407 -0.56863 2.58993 -2.82099 0.33757 -1.20749 1.78989 0.54897 -2.73684 2.80806 -0.47775 0.01246 -2.97773 3.13585 0.14566 0.56116 -2.52535 -2.55958 0.63709 0.42688 -2.68993 -2.88933 0.27704 -0.00008 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00000 -0.00017 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00007 0.00001 0.00009 0.00013 0.00003 -0.00007 -0.00003 -0.00005 0.00008 -0.00003 -0.00006 0.00002 -0.00011 0.00011 0.00006 -0.00004 -0.00005 -0.00004 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00005 -0.00003 -0.00004 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0.00003 0.00005 0.00001 0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00003 -0.00012 0.00005 0.00013 0.00006 -0.00019 0.00009 0.00005 -0.00014 0.00008 0.00001 0.00004 0.00008 0.00012 0.00021 -0.00003 0.00006 0.00017 0.00004 0.00022 0.00009 -0.00008 -0.00009 -0.00007 -0.00010 -0.00011 -0.00009 -0.00006 -0.00006 -0.00005 0.00020 0.00020 0.00009 0.00008 -0.00014 -0.00018 -0.00015 -0.00015 -0.00019 -0.00016 -0.00014 -0.00017 -0.00015 -0.00015 -0.00016 -0.00013 -0.00015 -0.00016 -0.00013 -0.00009 -0.00010 -0.00007 0.00000 -0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00007 0.00009 -0.00005 0.00008 0.00006 -0.00007 0.00005 0.00009 -0.00004 0.00008 0.00010 0.00012 0.00005 0.00009 0.00011 0.00004 0.00011 0.00014 0.00006 0.00013 -0.00060 0.00017 -0.00056 0.00015 -0.00058 0.00021 -0.00007 0.00019 -0.00009 0.00014 -0.00014 -0.00021 0.00011 0.00057 0.00089 0.00014 0.00005 -0.00075 -0.00084 0.00046 0.00050 0.00011 0.00015 2.67033 1.88170 2.67018 1.88100 2.36262 2.36547 2.90858 2.92626 2.95743 2.05984 2.92369 2.96459 2.06104 2.89440 2.06353 2.97869 2.97723 2.90921 2.07789 2.88742 2.07532 2.88290 2.07390 2.08879 2.08883 2.60733 2.79281 2.79248 1.89323 1.89071 1.81423 2.15305 1.88659 2.16372 2.11894 1.81340 2.14884 1.88795 2.15607 2.12563 1.87078 2.12727 1.87056 2.12847 2.13892 1.62967 1.85130 2.00971 1.85375 2.00834 2.05738 1.68218 1.87920 2.00627 1.78098 2.05394 2.01971 1.67943 1.87340 2.01036 1.78619 2.05868 2.01429 1.70529 1.96654 1.96675 1.96266 1.96205 1.89675 1.87409 2.15657 2.25239 1.87509 2.16550 2.23211 2.12578 1.92275 2.23335 2.12031 1.92743 2.23519 -0.03716 -3.12774 -0.02052 -3.13920 0.00220 2.51615 -2.50660 0.00735 -0.07292 -2.67061 2.57625 -0.02143 0.67173 -1.15791 2.84614 -0.42273 -2.25237 1.75168 -3.08704 1.36650 -0.91264 0.07461 2.67388 -2.57775 0.02151 -0.67546 1.15762 -2.85564 0.42057 2.25365 -1.75961 3.08320 -1.36691 0.90301 0.54722 -1.51764 2.61145 -0.54747 -2.61233 1.51676 3.14044 1.07559 -1.07852 -1.08167 0.83197 3.06265 0.80226 2.71589 -1.33661 3.11108 -1.25847 0.97221 1.08118 -0.82669 -3.05781 -0.80055 -2.70842 1.34365 -3.11045 1.26487 -0.96625 -0.85902 1.20882 -2.92686 0.85986 2.92770 -1.20799 -3.14098 -1.07314 1.07436 1.19069 -1.93467 -0.56846 2.58937 -2.82084 0.33699 -1.20727 1.78982 0.54916 -2.73693 2.80820 -0.47789 0.01225 -2.97762 3.13642 0.14655 0.56130 -2.52530 -2.56033 0.63625 0.42734 -2.68943 -2.88922 0.27719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000012 0.001521 0.000267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.456276e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 24 15 25 14 15 6 7 9 16 7 10 17 11 18 9 10 11 19 12 20 13 21 22 23 13 14 15 1.4132 0.9958 1.4131 0.9954 1.2502 1.2517 1.5391 1.5485 1.5651 1.09 1.5471 1.5688 1.0907 1.5317 1.092 1.5762 1.5755 1.5395 1.0996 1.5279 1.0982 1.5255 1.0975 1.1053 1.1054 1.3798 1.4779 1.4777 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 6 6 7 7 9 5 5 7 7 10 5 5 6 6 11 9 9 9 10 10 11 5 5 5 8 8 12 6 6 6 8 8 13 7 7 7 8 8 22 9 9 13 10 10 12 1 1 3 2 2 4 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 25 9 16 9 16 16 10 17 10 17 17 11 18 11 18 18 10 11 19 11 19 19 8 12 20 12 20 20 8 13 21 13 21 21 8 22 23 22 23 23 13 14 14 12 15 15 3 12 12 4 13 13 108.4674 108.3215 103.9443 123.3685 108.0932 123.9801 121.3984 103.9023 123.1234 108.1679 123.5433 121.7818 107.1837 121.89 107.1786 121.9557 122.5458 93.3747 106.07 115.1478 106.2108 115.0674 117.8822 96.3839 107.6723 114.948 102.0414 117.6813 115.7216 96.2266 107.3296 115.185 102.3442 117.9523 115.4145 97.7069 112.6731 112.6835 112.4516 112.4165 108.6794 107.3767 123.5617 129.0532 107.4333 124.081 127.8877 121.7904 110.1619 127.972 121.4796 110.4306 128.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 24 24 25 25 9 9 16 16 9 9 16 16 6 6 6 7 7 7 16 16 16 10 10 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 18 18 18 10 10 10 11 11 11 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 10 10 10 19 19 19 5 5 8 8 20 20 6 6 8 8 21 21 9 9 14 14 9 9 13 13 10 10 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 14 14 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 3 12 4 13 10 17 10 17 11 18 11 18 8 12 20 8 12 20 8 12 20 11 18 11 18 8 13 21 8 13 21 8 13 21 8 22 23 8 22 23 8 22 23 5 12 20 5 12 20 5 12 20 6 13 21 6 13 21 6 13 21 7 22 23 7 22 23 7 22 23 13 14 13 14 13 14 12 15 12 15 12 15 10 15 10 15 1 3 1 3 2 4 2 -2.1339 -179.2072 -1.178 -179.8673 0.1195 144.1528 -143.6155 0.4177 -4.188 -153.0167 147.5956 -1.2331 38.4924 -66.3383 163.0758 -24.2144 -129.0451 100.3691 -176.8709 78.2984 -52.2874 4.2632 153.1902 -147.6992 1.2278 -38.6927 66.3372 -163.6074 24.1056 129.1355 -100.8092 176.6619 -78.3082 51.7472 31.3618 -86.9452 149.6324 -31.3592 -149.6662 86.9114 179.9392 61.6322 -61.7902 -61.9749 47.6709 175.4791 45.9648 155.6106 -76.5812 178.2536 -72.1007 55.7076 61.9421 -47.3633 -175.204 -45.8713 -155.1767 76.9826 -178.2206 72.4741 -55.3667 -49.2237 69.2535 -167.6996 49.261 167.7383 -69.2149 -179.9713 -61.494 61.5528 68.214 -110.8138 -32.5804 148.3918 -161.631 19.3412 -69.1839 102.5531 31.4535 -156.8095 160.89 -27.373 0.7141 -170.6112 179.6709 8.3456 32.1523 -144.6919 -146.653 36.5028 24.4585 -154.1215 -165.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517355 0.000000 2.240648 4.342915 0.000000 4.371325 2.241323 3.486693 0.000000 3.577144 5.062503 4.759588 4.824249 0.000000 4.577229 4.187624 5.244394 4.287739 1.547636 0.000000 5.061372 5.437209 6.013110 5.706805 1.534983 1.535504 0.000000 4.411462 4.078143 4.573778 4.831550 2.354585 2.354978 2.316850 0.000000 2.948283 4.563231 3.685397 4.561605 1.558458 2.451779 2.506594 1.592194 0.000000 4.565883 2.951987 4.560406 3.670468 2.449278 1.557602 2.507497 1.593150 2.311679 0.000000 5.419079 5.308530 5.981987 6.058243 2.473648 2.472957 1.531188 1.540329 2.487535 2.488261 0.000000 2.338709 3.538093 2.426440 3.194720 2.480192 2.873643 3.611397 2.405997 1.524853 2.335515 3.700334 0.000000 3.544623 2.334381 3.181454 2.429834 2.865363 2.476210 3.607929 2.407969 2.333638 1.524465 3.700220 1.352145 0.000000 1.376179 4.296389 1.207700 3.423717 3.597608 4.230694 4.923112 3.755222 2.634528 3.784016 5.040273 1.472058 2.546163 0.000000 4.307862 1.377023 3.408380 1.206943 4.193212 3.555532 4.896295 3.774169 3.783674 2.628812 5.043137 2.549858 1.472778 3.199111 0.000000 3.365787 5.796614 4.972354 5.168542 1.076197 2.341703 2.327443 3.391218 2.286755 3.417373 3.444292 2.995265 3.563792 3.768731 4.760308 0.000000 5.107794 4.363483 5.791519 4.236366 2.340580 1.075573 2.323606 3.392169 3.421366 2.288968 3.440621 3.578305 2.996471 4.816192 3.713162 2.793568 0.000000 5.860899 6.376897 7.002054 6.581515 2.314121 2.313912 1.079662 3.356142 3.492256 3.492847 2.270259 4.622462 4.618309 5.874714 5.839535 2.752075 2.745427 0.000000 4.816734 4.084726 4.567207 5.148128 3.386830 3.385829 3.350796 1.088373 2.297277 2.295619 2.254876 2.830126 2.833932 3.982526 4.025264 4.381054 4.380725 4.347065 0.000000 2.866941 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0.07624 0.12194 -0.01276 -0.05571 -0.03984 -0.04154 -0.06778 -0.14034 -0.15221 0.17687 -0.29563 -0.01694 -0.02129 0.06644 0.04559 -0.05173 0.01222 -0.01286 0.01098 0.00622 -0.00182 -0.04461 0.01197 -0.00740 -0.00452 -0.00614 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85944 0.95013 0.87865 1.19042 1.05153 1.22304 0.41594 0.26368 0.45634 1.13231 0.85944 0.95025 0.87932 1.18143 1.05861 1.22453 0.41288 0.27271 0.45022 1.13246 0.85921 0.97477 0.83993 1.08220 1.25406 1.07091 0.21151 0.42971 0.33781 1.13246 0.85920 0.97451 0.84100 1.09007 1.24616 1.07110 0.26015 0.42550 0.29116 1.17428 0.81416 0.73155 0.55544 0.87156 0.85946 0.90107 0.09728 0.11585 0.14997 1.17427 0.81418 0.73017 0.55466 0.87370 0.84418 0.91689 0.10189 0.08257 0.18246 1.17427 0.81423 0.73495 0.54693 0.87200 0.88425 0.88212 0.11666 0.10353 0.09096 1.17442 0.81401 0.72486 0.62262 0.86309 0.80993 0.91203 0.06532 0.03714 0.22512 1.17435 0.81400 0.72411 0.65931 0.83950 0.91874 0.85574 0.05475 0.24716 0.08761 1.17435 0.81400 0.72339 0.66551 0.84033 0.93343 0.84138 0.05480 0.28395 0.04554 1.17428 0.81423 0.72740 0.62335 0.87963 0.92939 0.86437 0.11508 0.26048 0.08564 1.17433 0.81381 0.75428 0.41827 0.89047 0.91916 0.79694 -0.10407 -0.13261 0.20067 1.17434 0.81382 0.75385 0.43185 0.89132 0.92051 0.79331 -0.09485 -0.11141 0.18639 1.17452 0.81378 0.80324 0.24806 0.89573 0.82746 0.76947 0.14879 0.15964 0.14413 1.17452 0.81378 0.80372 0.24462 0.87412 0.82169 0.79645 0.16555 0.16098 0.12496 0.51862 0.19375 0.51991 0.20249 0.51998 0.21370 0.52051 0.18332 0.51913 0.19749 0.51724 0.18765 0.51428 0.26306 0.51416 0.26313 0.46951 0.14561 0.46959 0.14441 -3.5059 0.0434 0.2851 3.5178 -88.9741 -72.1701 -87.1485 0.5311 -0.0944 1.9683 -6.2099 10.5941 -4.3842 0.5311 -0.0944 1.9683 -18.8490 -1.8020 -1.4531 48.5745 5.9672 -0.4052 -9.8918 -4.1976 -4.0746 15.2315 -2000.2413 -886.3077 -378.9700 29.2403 20.4078 -0.2750 22.6200 26.3280 4.1133 -397.6102 -403.6881 -258.1582 57.9596 -7.2912 -8.0769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778627 0.000000 2.328489 4.645974 0.000000 4.366979 2.326203 3.057545 0.000000 3.589499 4.933884 4.797881 4.886632 0.000000 4.635778 3.921825 5.254110 4.452983 1.539137 0.000000 5.068866 5.281507 6.079689 5.847519 1.548496 1.547130 0.000000 4.367336 4.211410 4.666421 4.866901 2.341446 2.340828 2.312680 0.000000 2.900894 4.654515 3.768271 4.528912 1.565062 2.445267 2.520429 1.576190 0.000000 4.606512 2.879107 4.582183 3.800732 2.447534 1.568813 2.523565 1.575484 2.293225 0.000000 5.370488 5.319538 6.076442 6.151617 2.478984 2.477801 1.531692 1.539471 2.489521 2.491252 0.000000 2.370870 3.698003 2.453761 3.111894 2.497175 2.892111 3.644843 2.413255 1.527936 2.343554 3.719597 0.000000 3.649125 2.374526 3.183395 2.455981 2.886685 2.492808 3.641695 2.415980 2.344712 1.525511 3.720260 1.379793 0.000000 1.413207 4.551188 1.250242 3.217626 3.605297 4.242137 4.951354 3.778290 2.648668 3.799695 5.065437 1.477881 2.580211 0.000000 4.433484 1.413130 3.360705 1.251749 4.171380 3.534786 4.906074 3.816758 3.790691 2.652765 5.078509 2.567426 1.477696 3.222852 0.000000 3.419420 5.621851 5.011554 5.212056 1.090020 2.324353 2.339385 3.399642 2.327040 3.421720 3.464827 3.029680 3.593481 3.788841 4.719337 0.000000 5.197935 3.965437 5.773003 4.474692 2.322299 1.090656 2.334080 3.401008 3.420856 2.335179 3.462349 3.604592 3.029987 4.824983 3.687831 2.734664 0.000000 5.860330 6.153351 7.058638 6.734057 2.318801 2.318258 1.091974 3.375143 3.514349 3.518475 2.310429 4.654478 4.650865 5.894805 5.834162 2.734763 2.727859 0.000000 4.729086 4.367718 4.657111 5.119673 3.379635 3.379383 3.361934 1.099582 2.272989 2.271384 2.272075 2.808828 2.814944 3.985143 4.072720 4.396966 4.399628 4.388224 0.000000 2.732627 5.653906 3.955527 5.343864 2.259518 3.438740 3.159381 2.301893 1.098210 3.349235 2.962961 2.235430 3.320540 2.856128 4.722551 2.731999 4.406680 4.019184 2.714190 0.000000 5.640391 2.543161 5.341939 4.117344 3.442755 2.265157 3.168012 2.303804 3.349588 1.097466 2.971242 3.314978 2.229040 4.717311 2.881647 4.409702 2.742119 4.030258 2.714102 4.366482 0.000000 5.536916 6.303362 6.462758 6.970984 2.983521 3.414413 2.207506 2.211664 2.826904 3.481315 1.105336 4.247072 4.530653 5.426545 5.957599 3.809239 4.404359 2.733781 2.677731 2.881239 4.025354 0.000000 6.378906 5.409572 6.863238 6.622136 3.415626 2.982323 2.207648 2.211241 3.479858 2.828356 1.105353 4.529314 4.248217 5.938723 5.454992 4.407738 3.806903 2.734781 2.677550 4.017778 2.891150 1.796158 0.000000 0.995766 6.431132 2.390492 4.775299 4.573425 5.604658 6.060524 5.301458 3.868724 5.529984 6.340498 3.231998 4.453541 1.969829 5.048520 4.326174 6.116317 6.832698 5.569897 3.606993 6.534095 6.461986 7.347995 0.000000 6.384370 0.995396 5.051714 2.382933 5.809643 4.795693 6.210908 5.198804 5.562076 3.858345 6.308807 4.483286 3.233158 5.137741 1.967763 6.414353 4.699963 7.045000 5.324088 6.543415 3.494680 7.297053 6.378499 6.942727 0.000000 0.8722786 0.5859714 0.4049522 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= 167 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5730 LenP2D= 20092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.802119446809 -724.899062188156 -0.096942741347 -724.975301405437 -0.076239217281 -724.317039900364 0.658261505073 -725.055363180659 -0.738323280295 -725.108771911542 -0.053408730883 -725.116456182062 -0.007684270520 -725.116646316862 -0.000190134801 -725.116662058208 -0.000015741346 -725.116664139347 -0.000002081139 -725.116728923683 -0.000064784335 -725.116729080292 -0.000000156610 -725.116729119731 -0.000000039439 -725.116729175640 -0.000000055909 -725.116729198713 -0.000000023073 -725.116729199228 -0.000000000515 -725.116729199254 -0.000000000026 -725.116729199232 0.000000000022 -725.116729199 18 7.224607590679e+02 -3.714837745846e+03 1.257961201679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37934007e+00 1.70937098e-02 1.12169537e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014417813 -0.024146638 -0.018294600 -0.007662492 0.023529797 0.021325698 0.061267064 0.016711230 0.035181543 0.049685134 -0.017954101 -0.051168614 0.000138387 0.004882413 0.006467568 0.000410095 -0.004579208 0.008212054 -0.004838378 0.001142882 0.008326350 -0.007260602 -0.002044595 -0.015335145 -0.000650381 0.013528849 0.001306321 0.000357083 -0.011795864 0.008446499 0.002187562 0.000061649 -0.000364080 -0.000280240 -0.015247946 0.004396753 -0.001489085 0.016821354 0.003723479 -0.039761845 -0.001388093 -0.023376396 -0.032879178 0.003413237 0.030676948 -0.000052914 -0.003967929 -0.009690794 -0.000181072 0.001737667 -0.011248910 -0.005513741 -0.000859256 -0.007775066 0.005066958 0.000722247 0.005625518 -0.000320819 -0.003976908 0.001579370 0.000141227 0.003417793 0.000107399 -0.000496505 -0.003770481 0.001143186 -0.000472111 0.003824657 0.000291075 -0.001231703 0.004690805 0.002953391 -0.001744630 -0.004753560 -0.002509547 0.061267064 0.015933816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.130433638419 -725.130491668232 -0.000058029813 -725.130489433968 0.000002234264 -725.130492358091 -0.000002924123 -725.130572330953 -0.000079972862 -725.130572112640 0.000000218314 -725.130572513634 -0.000000400994 -725.130572543360 -0.000000029727 -725.130572589887 -0.000000046526 -725.130572591070 -0.000000001183 -725.130572591175 -0.000000000106 -725.130572591203 -0.000000000028 -725.130572591 12 7.218351598524e+02 -3.702512844879e+03 1.252213647270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.810296 -18.810254 -18.767375 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0.529463 0.532895 0.554804 0.564252 0.586656 0.599765 0.607369 0.622540 0.632793 0.658311 0.689213 0.705706 0.725815 0.747916 0.758141 0.777795 0.790070 0.806146 0.829271 0.852934 0.863924 0.897653 0.907396 0.915539 0.933136 0.961911 0.996048 1.014123 1.031915 1.045961 1.060425 1.078687 1.135580 1.172253 1.176916 1.190525 1.208713 1.223217 1.265428 1.290752 1.343520 1.404930 1.453870 1.555397 1.600143 1.699825 1.739384 22.302515 22.483248 22.507334 22.568067 22.581812 22.621379 22.622573 22.643260 22.653381 22.671356 22.737123 41.442870 41.459396 41.538087 41.548806 29.116313 29.116382 29.116877 29.116846 15.956219 15.956234 15.952965 15.953355 15.957073 15.957003 15.957162 15.957672 15.957016 15.956821 15.957146 2.497189 2.518444 2.842517 2.870994 1.295782 1.559700 1.510665 1.573412 1.567172 1.727502 1.792793 1.355580 1.684175 1.416723 1.017461 1.609609 1.414281 1.775036 2.201165 1.566825 1.832853 1.538893 1.478496 1.532296 1.611436 2.173412 1.365107 1.613728 1.514238 1.728523 1.379712 1.336159 2.384613 2.325465 1.469575 1.378831 2.433222 1.724299 2.314612 1.966976 2.355446 2.031032 1.583246 1.596990 1.310023 1.345696 1.440076 1.248258 1.216192 1.348086 1.434628 1.333108 1.791497 2.143444 2.093618 1.590858 1.423797 1.423141 1.630676 1.564295 1.374159 1.664038 1.658162 1.826878 1.783816 1.645468 1.443664 1.552492 1.480188 1.678893 1.562153 1.371314 1.430224 1.442158 1.490605 2.022710 1.889939 2.175380 1.554436 1.842887 1.931855 1.817447 2.120128 2.753308 2.384137 1.709506 2.279417 2.489501 2.860095 2.559400 1.997496 2.830283 2.195719 2.224096 2.126169 2.027199 1.799330 1.719828 2.508859 2.281497 2.179576 2.762742 2.520556 2.440741 2.099137 2.437427 2.535048 2.523459 2.482436 2.423296 2.942856 2.978859 2.780458 2.625069 2.398415 2.913854 2.958829 2.942411 2.866029 2.938365 2.917380 3.069987 3.118077 3.072843 3.018326 2.994693 2.761502 3.006350 2.711500 2.657004 3.165901 2.729932 2.978173 2.798871 2.907343 3.015982 4.800338 4.768296 5.199413 5.236346 57.416184 57.422760 57.399481 57.415930 57.406614 57.397125 57.398051 57.397737 57.382115 57.365785 57.398358 105.855437 105.853546 105.842464 105.839968 7.218351598524D+02 PT2195.800S 2018-04-14T18:18:47.000+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 O O O O C C C C C C C C C C C H H H H H H H H H H -0.421476 -0.421714 -0.192568 -0.191311 -0.270607 -0.274989 -0.219888 -0.248520 -0.375277 -0.376688 -0.473838 0.268736 0.240880 0.015183 0.019611 0.287633 0.277600 0.266322 0.296166 0.283379 0.295114 0.222664 0.222711 0.384879 0.385998 0.00000 -10.04056 -9.94376 -9.94212 -9.92759 -9.92532 -9.92065 -9.91934 -9.91841 -9.91786 -9.90754 -1.01523 -1.01352 -0.93629 -0.93392 -0.86556 -0.77106 -0.69176 -0.68710 -0.65109 -0.61725 -0.57946 -0.52103 -0.51225 -0.50717 -0.48774 -0.48338 -0.47902 -0.42187 -0.41416 -0.40577 -0.40299 -0.39819 -0.38618 -0.37920 -0.36702 -0.34681 -0.34198 -0.33540 -0.32921 -0.32509 -0.31858 -0.29545 -0.27699 -0.27521 -0.25460 -0.25134 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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 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 -18.81030 -18.81025 -18.76737 -18.76653 -10.04109 -10.04056 -9.94376 -9.94212 -9.92759 -9.92532 -9.92065 -9.91934 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0.81417 0.72910 0.56675 0.86623 0.84850 0.90720 0.10412 0.08519 0.18006 1.17430 0.81424 0.73431 0.55604 0.85961 0.88007 0.88318 0.10963 0.10748 0.09514 1.17439 0.81402 0.72295 0.62307 0.86404 0.81874 0.91241 0.05774 0.02605 0.23208 1.17435 0.81400 0.72352 0.66236 0.83740 0.92626 0.85035 0.05634 0.23796 0.07856 1.17434 0.81401 0.72196 0.67052 0.84015 0.93587 0.84057 0.05437 0.25666 0.05381 1.17428 0.81423 0.72733 0.62635 0.87819 0.93002 0.86097 0.11535 0.26125 0.08070 1.17440 0.81381 0.75563 0.44382 0.88988 0.91771 0.77049 -0.11585 -0.12431 0.19458 1.17440 0.81382 0.75408 0.45898 0.88892 0.91304 0.77857 -0.10630 -0.10912 0.19498 1.17461 0.81381 0.80043 0.29396 0.88527 0.81409 0.74846 0.13083 0.15311 0.16060 1.17461 0.81379 0.80085 0.28262 0.87928 0.80942 0.75949 0.14285 0.13735 0.16966 0.51316 0.20582 0.51382 0.21423 0.51456 0.22276 0.51633 0.19257 0.51597 0.20027 0.51450 0.18816 0.51198 0.26645 0.51181 0.26628 0.47307 0.14348 0.47326 0.14221 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 O O O O C C C C C C C C C C C H H H H H H H H H H -0.427960 -0.432209 -0.205376 -0.211640 -0.268365 -0.275630 -0.214009 -0.245480 -0.361119 -0.362248 -0.468680 0.279845 0.238623 0.024846 0.030080 0.281024 0.271948 0.262684 0.291091 0.283767 0.297342 0.221567 0.221919 0.383451 0.384529 0.00000 -1.56988909e+00 3.76655377e-02 -3.31693156e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9903 0.0957 -0.0843 3.9923 -92.8087 -73.0540 -84.4434 1.0016 -1.1910 0.3185 -9.3733 10.3814 -1.0080 1.0016 -1.1910 0.3185 -39.9167 -2.2449 -8.1892 50.2079 6.0458 -4.9430 -5.6267 -0.7148 -9.2973 8.3214 -2099.6502 -934.4622 -337.0266 31.1843 19.0702 13.7371 5.1363 27.9876 7.8953 -415.4429 -388.2766 -255.7003 37.3507 -22.0944 0.6943 0 -725.1305726 7.061E-9 3.221E-5 -6.9688514,7.7182886,-0.7494372,0.7446967,-0.8854494,0.2368289 C01 [X(C11H10O4)] -1.5698891 0.0376655 -0.0331693 @ 0.000030892 0.000067742 0.000049316 0.000018675 -0.000063857 -0.000013073 -0.000014612 0.000032421 0.000023365 0.000000147 -0.000018265 0.000021132 0.000042329 -0.000016166 0.000033822 0.000012345 0.000014760 0.000020278 -0.000014001 -0.000013037 0.000004050 0.000001924 0.000018156 -0.000000284 -0.000025447 -0.000020452 -0.000026058 -0.000046358 0.000005052 -0.000031040 -0.000009108 0.000012267 -0.000044591 0.000000883 0.000077539 -0.000053141 0.000036061 -0.000076604 0.000060610 0.000007875 -0.000125621 0.000002802 -0.000005967 0.000105382 0.000017355 0.000003047 0.000006279 -0.000014904 0.000001360 -0.000007150 -0.000013554 0.000014559 -0.000009515 -0.000028875 -0.000021245 0.000002441 -0.000006523 0.000004054 -0.000002331 0.000001168 0.000007196 0.000001207 -0.000008236 -0.000011281 0.000002994 -0.000015415 -0.000014071 0.000003616 -0.000012935 -0.000007104 0.000002881 0.000019811 -0.000012153 0.000000262 0.000014919 196.11529999999993 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000288237 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2917.inp" -scrdir="/scratch/" chk=000288237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288237 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000152 0.000040 0.018223 0.004191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.063334e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.3334208046 170 400 170 54 54 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 25 25 25 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 0 196.11529999999993 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778628 0.000000 2.328490 4.645974 0.000000 4.366980 2.326203 3.057546 0.000000 3.589499 4.933885 4.797881 4.886632 0.000000 4.635778 3.921826 5.254110 4.452982 1.539137 0.000000 5.068866 5.281507 6.079689 5.847518 1.548496 1.547130 0.000000 4.367336 4.211410 4.666421 4.866900 2.341447 2.340828 2.312680 0.000000 2.900893 4.654515 3.768271 4.528912 1.565063 2.445267 2.520429 1.576191 0.000000 4.606512 2.879108 4.582183 3.800731 2.447535 1.568812 2.523564 1.575484 2.293225 0.000000 5.370489 5.319539 6.076442 6.151618 2.478984 2.477801 1.531691 1.539472 2.489522 2.491253 0.000000 2.370870 3.698004 2.453762 3.111895 2.497175 2.892110 3.644842 2.413255 1.527935 2.343554 3.719597 0.000000 3.649126 2.374526 3.183395 2.455981 2.886685 2.492808 3.641695 2.415980 2.344712 1.525511 3.720261 1.379794 0.000000 1.413207 4.551189 1.250242 3.217627 3.605297 4.242137 4.951354 3.778290 2.648667 3.799695 5.065437 1.477881 2.580212 0.000000 4.433484 1.413131 3.360706 1.251749 4.171381 3.534786 4.906074 3.816758 3.790692 2.652766 5.078510 2.567427 1.477697 3.222852 0.000000 3.419420 5.621852 5.011555 5.212057 1.090020 2.324353 2.339386 3.399642 2.327040 3.421720 3.464827 3.029680 3.593481 3.788841 4.719337 0.000000 5.197935 3.965438 5.773004 4.474692 2.322298 1.090656 2.334080 3.401007 3.420856 2.335179 3.462349 3.604592 3.029987 4.824983 3.687831 2.734663 0.000000 5.860330 6.153352 7.058638 6.734057 2.318800 2.318259 1.091974 3.375143 3.514349 3.518475 2.310429 4.654477 4.650865 5.894805 5.834162 2.734762 2.727858 0.000000 4.729087 4.367718 4.657111 5.119672 3.379636 3.379383 3.361934 1.099582 2.272990 2.271384 2.272075 2.808828 2.814944 3.985143 4.072720 4.396967 4.399628 4.388224 0.000000 2.732628 5.653907 3.955527 5.343864 2.259518 3.438739 3.159381 2.301893 1.098209 3.349235 2.962961 2.235430 3.320540 2.856128 4.722551 2.731999 4.406679 4.019183 2.714190 0.000000 5.640391 2.543161 5.341938 4.117344 3.442755 2.265156 3.168012 2.303803 3.349588 1.097465 2.971243 3.314978 2.229040 4.717311 2.881647 4.409702 2.742119 4.030258 2.714102 4.366481 0.000000 5.536916 6.303362 6.462759 6.970984 2.983521 3.414412 2.207506 2.211664 2.826905 3.481315 1.105336 4.247072 4.530653 5.426545 5.957599 3.809240 4.404359 2.733781 2.677732 2.881239 4.025354 0.000000 6.378907 5.409572 6.863238 6.622136 3.415626 2.982323 2.207648 2.211241 3.479859 2.828356 1.105353 4.529314 4.248217 5.938723 5.454993 4.407738 3.806903 2.734781 2.677550 4.017778 2.891150 1.796158 0.000000 0.995766 6.431133 2.390492 4.775300 4.573426 5.604659 6.060525 5.301458 3.868724 5.529984 6.340498 3.231998 4.453542 1.969829 5.048520 4.326174 6.116317 6.832698 5.569898 3.606994 6.534095 6.461987 7.347995 0.000000 6.384370 0.995395 5.051713 2.382933 5.809642 4.795692 6.210908 5.198803 5.562076 3.858344 6.308807 4.483286 3.233157 5.137742 1.967762 6.414352 4.699963 7.045000 5.324088 6.543414 3.494680 7.297053 6.378499 6.942728 0.000000 C11H10O4 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 0 196.11529999999993 AuxInfo=1/0/N:11,7,8,5,6,9,10,12,13,14,15,1,3,2,4/E:(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/CRV:8.3,9.3,10.3,11.3,13.1,15.1/rA:25OOO1O1CCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5s6;;s5s8;s6s8;s7s8;s9;s10s12;s1s3s12;s2s4s13;s5;s6;s7;s8;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8722784 0.5859714 0.4049522 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= 6105 NPrTT= 31720 LenC2= 5730 LenP2D= 20092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.809110752068 -724.893951033313 -0.084840281246 -724.911890763340 -0.017939730027 -724.428288887538 0.483601875802 -725.101295969471 -0.673007081933 -725.128390929515 -0.027094960044 -725.130283262608 -0.001892333093 -725.130445917684 -0.000162655076 -725.130482392426 -0.000036474742 -725.130485312732 -0.000002920306 -725.130614858006 -0.000129545274 -725.130614698849 0.000000159156 -725.130615048672 -0.000000349823 -725.130615135857 -0.000000087185 -725.130615165429 -0.000000029572 -725.130615166607 -0.000000001178 -725.130615166651 -0.000000000044 -725.130615166668 -0.000000000017 -725.130615166653 0.000000000015 -725.130615167 19 7.218349642934e+02 -3.702512441729e+03 1.252213441464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.86D+02 9.21D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.73D+02 4.19D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 6.69D-01 8.86D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 7.39D-04 2.74D-03. 62 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 1.60D-07 4.27D-05. 9 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 2.12D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 4.23D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.867 0.474 132.853 -0.886 -2.606 85.957 261.141 2.496 271.023 0.875 -10.242 152.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244S 2018-04-14T18:24:04.000+02:00 -18.81030 -18.81026 -18.76738 -18.76653 -10.04109 -10.04056 -9.94377 -9.94212 -9.92759 -9.92532 -9.92066 -9.91935 -9.91842 -9.91786 -9.90754 -1.01523 -1.01352 -0.93629 -0.93392 -0.86557 -0.77106 -0.69176 -0.68710 -0.65109 -0.61725 -0.57946 -0.52103 -0.51226 -0.50717 -0.48775 -0.48339 -0.47902 -0.42187 -0.41416 -0.40577 -0.40299 -0.39819 -0.38618 -0.37920 -0.36703 -0.34681 -0.34199 -0.33540 -0.32921 -0.32509 -0.31858 -0.29545 -0.27700 -0.27521 -0.25460 -0.25134 -0.23941 -0.23638 -0.22349 -0.11598 -0.03489 0.01927 0.04004 0.04318 0.07306 0.08678 0.08743 0.10553 0.10936 0.11760 0.12132 0.12481 0.13299 0.14130 0.14800 0.15303 0.15851 0.16766 0.17895 0.18751 0.20640 0.20916 0.22443 0.23002 0.24208 0.24494 0.25223 0.26389 0.27975 0.28291 0.29712 0.30383 0.31935 0.32545 0.32883 0.34191 0.35440 0.35552 0.37308 0.38675 0.39237 0.39711 0.39940 0.40900 0.42672 0.44162 0.44914 0.46035 0.47552 0.48014 0.48315 0.49158 0.52367 0.52946 0.53289 0.55479 0.56425 0.58666 0.59976 0.60737 0.62254 0.63279 0.65831 0.68921 0.70570 0.72582 0.74789 0.75812 0.77779 0.79007 0.80614 0.82927 0.85292 0.86392 0.89765 0.90739 0.91553 0.93312 0.96191 0.99605 1.01412 1.03191 1.04596 1.06042 1.07868 1.13556 1.17225 1.17691 1.19052 1.20870 1.22323 1.26542 1.29074 1.34351 1.40492 1.45386 1.55539 1.60014 1.69983 1.73939 22.30251 22.48324 22.50733 22.56806 22.58181 22.62138 22.62257 22.64326 22.65338 22.67135 22.73712 41.44287 41.45939 41.53809 41.54881 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 O O O O C C C C C C C C C C C H H H H H H H H H H -0.427956 -0.432216 -0.205362 -0.211632 -0.268359 -0.275671 -0.214043 -0.245494 -0.361096 -0.362301 -0.468659 0.279911 0.238586 0.024799 0.030092 0.281032 0.271953 0.262687 0.291084 0.283765 0.297394 0.221574 0.221929 0.383458 0.384526 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 O O O O C C C C C C C C C C C -0.044498 -0.047691 -0.205362 -0.211632 0.012673 -0.003718 0.048645 0.045590 -0.077332 -0.064907 -0.025156 0.279911 0.238586 0.024799 0.030092 0.00000 1.56880399e+00 3.45528928e-03 7.69768033e-02 1.45867130e+02 4.74116842e-01 1.32852868e+02 -8.86015898e-01 -2.60607566e+00 8.59567538e+01 -1.7178 0.0002 0.0007 0.0009 11.1025 15.0473 28.2108 55.1978 95.4174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1942 55.1859 95.3384 106.7381 138.7576 167.6817 317.8554 331.3690 344.0517 361.9366 409.5298 438.9337 500.4171 566.8152 589.2314 606.6351 627.1362 642.1975 687.8571 706.4494 723.2970 747.0727 776.1921 798.5865 806.5463 821.0927 876.4673 891.3711 894.1812 926.9579 935.5424 951.1732 973.1947 990.4184 1008.2928 1013.6297 1024.3312 1058.5874 1060.7691 1080.8280 1109.7108 1128.6032 1147.0606 1175.5855 1183.7564 1211.0059 1220.8824 1249.7903 1253.7195 1258.7803 1259.9266 1286.1680 1307.0548 1327.7055 1332.9591 1465.3104 1605.6048 1634.8207 1665.9421 3005.2095 3065.4535 3098.0023 3108.0379 3119.3740 3166.1045 3180.2525 3199.8557 3515.8320 3521.4676 10.0667 11.0545 4.2217 5.1919 9.6764 4.8611 8.7266 6.2741 3.6600 7.2963 3.1367 2.7095 3.1264 3.1165 2.0702 1.7112 1.9111 5.0481 5.1513 5.6051 7.1762 4.0347 2.4121 1.7484 3.9205 5.8196 2.2242 2.6363 2.3408 3.7997 5.1594 2.4519 1.7204 1.2570 2.5813 2.3976 1.7958 1.1875 1.2917 2.1086 1.4939 1.9765 1.7797 1.7494 1.7641 1.6796 1.3250 1.7004 2.2573 1.6195 1.5000 2.4066 1.8564 3.9812 2.5891 1.0985 9.6094 8.9686 9.4290 1.0596 1.1045 1.0898 1.0896 1.0920 1.0922 1.0920 1.1012 1.0640 1.0641 0.0047 0.0198 0.0226 0.0349 0.1098 0.0805 0.5195 0.4059 0.2553 0.5631 0.3099 0.3076 0.4613 0.5899 0.4235 0.3710 0.4428 1.2266 1.4360 1.6481 2.2120 1.3267 0.8562 0.6570 1.5026 2.3117 1.0067 1.2342 1.1027 1.9236 2.6606 1.3070 0.9600 0.7265 1.5462 1.4514 1.1101 0.7841 0.8563 1.4513 1.0839 1.4833 1.3796 1.4244 1.4564 1.4513 1.1636 1.5649 2.0905 1.5119 1.4029 2.3456 1.8686 4.1349 2.7104 1.3896 14.5956 14.1226 15.4182 5.6384 6.1153 6.1623 6.2014 6.2607 6.4509 6.5074 6.6432 7.7494 7.7746 1.7772 0.3884 0.0203 0.9809 0.2902 0.2430 6.3625 0.3404 1.3158 3.8622 5.7129 3.4072 9.2437 88.7930 105.1381 129.3008 15.6177 11.1691 12.5093 23.0693 24.2654 1.6666 33.2651 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