Gaussian 09 GINC-KIMIK2019 CBGUSER 000218497 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:13,22,19,15,16,17,20,21,8,14,6,12,18,10,7,11,5,9,4,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s12;s1s14;s15s18;s4s16;s4s17;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6940.inp" -scrdir="/scratch/" chk=000218497.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218497 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 18 22 5 6 27 9 11 28 20 21 9 12 23 8 13 24 8 9 10 25 26 11 14 15 16 17 29 30 31 18 32 19 33 20 34 21 35 19 36 37 38 39 40 41 1.3822 1.4466 1.4999 1.5006 1.0273 1.4001 1.4096 1.0002 1.3583 1.3589 1.5039 1.5185 1.1295 1.5548 1.5306 1.1221 1.4824 1.3956 1.4352 1.1078 1.1092 1.4386 1.4105 1.4125 1.4008 1.4017 1.0993 1.0951 1.0954 1.3841 1.0822 1.3766 1.0868 1.4045 1.088 1.4033 1.0893 1.4326 1.0886 1.0966 1.0966 1.0937 1.0976 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 18 5 5 6 9 9 11 20 2 2 2 9 9 12 2 2 2 8 8 13 8 8 9 6 6 6 7 7 25 3 3 5 7 7 11 3 3 10 5 5 16 6 6 6 29 29 30 10 10 18 11 11 19 12 12 20 12 12 21 1 1 14 15 15 18 4 4 16 4 4 17 1 1 1 39 39 40 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 27 27 11 28 28 21 9 12 23 12 23 23 8 13 24 13 24 24 9 10 10 7 25 26 25 26 26 5 7 7 11 14 14 10 15 15 16 17 17 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 14 19 19 18 36 36 16 37 37 17 38 38 39 40 41 40 41 41 117.6099 112.7343 109.8448 109.9751 107.7919 126.0875 126.058 117.8474 111.3158 108.4849 106.3144 112.8988 107.8797 109.7354 113.2007 108.1004 106.9094 110.7404 108.4218 109.3505 122.8208 129.6851 107.4929 110.1432 109.6938 110.8003 110.7801 109.7692 105.571 126.0184 109.9198 124.0059 106.7648 133.5787 119.6564 108.0258 129.9784 121.9953 119.8793 121.1674 118.9495 110.7551 111.0914 112.5809 107.5668 106.9658 107.6451 117.0661 119.7034 123.2305 117.7865 120.7193 121.4942 118.7277 120.9201 120.3426 118.7767 120.7477 120.4756 125.7229 110.8172 123.4599 120.0358 121.9167 118.0475 122.8655 115.996 121.1385 122.8312 115.9826 121.1862 110.3328 101.8469 110.332 111.0184 111.871 111.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 22 22 18 18 18 6 6 6 27 27 27 5 5 5 27 27 27 11 11 28 28 9 9 28 28 21 21 20 20 2 2 12 12 23 23 2 2 9 9 23 23 2 2 2 13 13 13 24 24 24 2 2 2 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 14 14 7 7 11 11 3 3 10 10 5 5 17 17 5 5 16 16 10 10 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 20 20 21 21 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 14 19 39 40 41 9 12 23 9 12 23 8 13 24 8 13 24 5 7 5 7 10 15 10 15 16 37 17 38 3 7 3 7 3 7 16 17 16 17 16 17 7 25 26 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 3 5 3 5 11 14 11 14 3 15 3 15 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 1 19 1 19 18 36 18 36 4 37 4 37 4 38 4 38 15 36 15 36 0.2111 -179.8288 -62.1326 179.9268 61.9911 -42.6337 -167.4429 74.5987 80.3908 -44.4184 -162.3769 60.2639 -176.6808 -59.0537 -62.6879 60.3675 177.9946 -178.0777 -0.7202 4.6679 -177.9746 0.6038 -179.6735 177.8592 -2.4181 -0.3826 179.5296 0.3422 -179.6323 -168.2147 14.7825 -45.9203 137.077 75.5079 -101.4949 -95.6241 83.6597 140.508 -40.2081 20.1359 -160.5803 -44.802 -166.9877 76.8476 -166.386 71.4284 -44.7364 73.6422 -48.5434 -164.7081 53.4487 172.9277 -66.2581 177.987 -62.534 58.2802 -62.5984 56.8805 177.6948 16.7234 138.2647 -105.5372 -163.7141 -42.1728 74.0253 -179.8072 -2.3854 0.5458 177.9676 -179.776 0.2421 -0.1615 179.8566 -0.2732 179.9774 179.7118 -0.0377 -179.9867 0.0381 0.0332 -179.942 -179.6884 0.2857 0.0007 179.9748 179.6411 0.7671 0.3414 -178.5326 -179.6691 0.348 -0.3787 179.6384 179.9611 0.0058 -0.0647 179.98 0.0381 -179.9923 -179.9358 0.0338 0.0437 -179.8641 178.9244 -0.9834 0.0353 -179.9914 -179.9817 -0.0084 179.9955 0.0247 -0.0433 179.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12582 LenP2D= 40037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00297 0.00560 0.00595 0.01075 0.01137 0.01207 0.01447 0.01617 0.01711 0.01737 0.01771 0.01905 0.01925 0.01981 0.02035 0.02038 0.02052 0.02064 0.02082 0.02092 0.02113 0.02139 0.02151 0.02195 0.02212 0.02374 0.02655 0.03425 0.03903 0.04611 0.04951 0.05517 0.05588 0.05738 0.05990 0.06383 0.07058 0.08980 0.09043 0.09951 0.10053 0.10574 0.14682 0.15027 0.15866 0.15954 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16040 0.16071 0.16125 0.16996 0.18342 0.20155 0.21970 0.22473 0.22677 0.22949 0.23609 0.23663 0.23953 0.24060 0.24535 0.24927 0.25797 0.26755 0.29353 0.29908 0.30625 0.30744 0.31188 0.31394 0.31694 0.32161 0.32704 0.32865 0.33808 0.33970 0.33993 0.34063 0.34067 0.34232 0.34279 0.34387 0.34514 0.34918 0.35018 0.35102 0.35181 0.35322 0.36009 0.37705 0.39472 0.40247 0.41201 0.41392 0.42147 0.42918 0.43358 0.43562 0.43767 0.44737 0.44844 0.45641 0.47696 0.47789 0.49594 0.50993 0.52144 0.52382 RFO step: Lambda=-1.83359647D-07. 1 2 3 0.00176249 0.00000157 0.00000000 0.00000103 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.66729 2.76061 2.83225 2.82222 1.95129 2.65379 2.65340 1.92354 2.58546 2.58249 2.86619 2.89242 2.10226 2.95419 2.90548 2.09623 2.85309 2.63933 2.73904 2.09567 2.10035 2.71871 2.68890 2.66907 2.67604 2.67765 2.08466 2.08860 2.09323 2.66440 2.06722 2.65480 2.07019 2.66911 2.06988 2.67264 2.06980 2.70072 2.06726 2.07089 2.07134 2.09456 2.07920 2.09466 2.04399 1.99740 1.92483 1.93487 1.90097 2.18653 2.19404 2.03650 1.92723 1.89558 1.86135 2.00079 1.89735 1.87588 1.97070 1.90196 1.85231 1.95269 1.87823 1.90422 2.13332 2.27907 1.87029 1.91501 1.90736 1.90733 1.93387 1.94369 1.85543 2.19319 1.90917 2.17876 1.86946 2.32472 2.08898 1.87472 2.28254 2.12593 2.09602 2.13367 2.05228 1.93062 1.93419 1.93363 1.89833 1.88632 1.87915 2.06173 2.09656 2.12489 2.05837 2.12584 2.09897 2.08347 2.09983 2.09984 2.07997 2.10512 2.09809 2.17234 1.98932 2.12152 2.10982 2.11574 2.05762 2.15588 2.01879 2.10851 2.15825 2.01861 2.10632 1.94461 1.83867 1.94518 1.91336 1.90788 1.91296 -0.00429 3.13645 -1.06567 -3.13921 1.07062 -0.72305 -2.93079 1.33546 1.47262 -0.73512 -2.75206 1.05730 -3.04472 -0.99627 -1.13312 1.04805 3.09650 -3.09262 -0.01747 0.10775 -3.10028 0.01082 -3.13126 3.09331 -0.04876 -0.00265 3.13824 0.00639 -3.13679 -3.00269 0.21527 -0.85507 2.36289 1.24421 -1.82102 -1.43422 1.65318 2.68441 -0.51137 0.57329 -2.62250 -0.78538 -2.90904 1.35044 -2.93872 1.22081 -0.80290 1.25291 -0.87076 -2.89446 1.01889 3.12580 -1.07257 -3.07263 -0.96572 1.11909 -0.99637 1.11053 -3.08784 0.29197 2.39968 -1.82208 -2.81056 -0.70285 1.35858 -3.09377 -0.01793 0.01678 3.09261 3.09709 -0.03790 -0.00992 3.13827 -0.00052 3.14150 3.13554 -0.00563 3.13884 -0.00614 0.00450 -3.14048 -3.13773 0.00199 0.00333 -3.14014 3.09633 -0.03424 0.00645 -3.12413 -3.09171 0.04975 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-0.00014 0.00007 -0.00012 -0.00006 -0.00004 0.00002 -0.00011 -0.00020 0.00002 -0.00007 2.66721 2.76073 2.83236 2.82266 1.95147 2.65376 2.65334 1.92361 2.58561 2.58239 2.86625 2.89232 2.10215 2.95404 2.90540 2.09621 2.85321 2.63946 2.73900 2.09564 2.10036 2.71861 2.68896 2.66912 2.67615 2.67766 2.08464 2.08865 2.09324 2.66446 2.06728 2.65462 2.07021 2.66895 2.06992 2.67273 2.06981 2.70077 2.06733 2.07088 2.07135 2.09462 2.07915 2.09472 2.04378 1.99684 1.92454 1.93457 1.90095 2.18657 2.19408 2.03644 1.92734 1.89562 1.86110 2.00093 1.89735 1.87582 1.97031 1.90190 1.85222 1.95302 1.87843 1.90421 2.13318 2.27928 1.87023 1.91489 1.90774 1.90701 1.93397 1.94359 1.85551 2.19328 1.90917 2.17859 1.86949 2.32480 2.08888 1.87477 2.28236 2.12606 2.09595 2.13383 2.05219 1.93013 1.93412 1.93380 1.89846 1.88659 1.87916 2.06178 2.09649 2.12491 2.05830 2.12578 2.09910 2.08352 2.09965 2.09996 2.08000 2.10519 2.09800 2.17254 1.98921 2.12144 2.10991 2.11595 2.05733 2.15592 2.01880 2.10847 2.15828 2.01875 2.10616 1.94458 1.83843 1.94512 1.91351 1.90787 1.91315 -0.00404 3.13684 -1.06612 -3.13968 1.07009 -0.72387 -2.93187 1.33455 1.47072 -0.73729 -2.75405 1.05837 -3.04353 -0.99517 -1.13097 1.05032 3.09868 -3.09102 -0.01718 0.10824 -3.10111 0.01005 -3.13139 3.09366 -0.04778 -0.00249 3.13821 0.00637 -3.13687 -3.00311 0.21636 -0.85526 2.36421 1.24404 -1.81968 -1.43198 1.65550 2.68639 -0.50932 0.57522 -2.62049 -0.78685 -2.91080 1.34855 -2.94008 1.21915 -0.80468 1.25124 -0.87272 -2.89655 1.01727 3.12397 -1.07432 -3.07455 -0.96785 1.11705 -0.99785 1.10885 -3.08944 0.29357 2.40173 -1.81993 -2.80956 -0.70140 1.36012 -3.09393 -0.01939 0.01710 3.09164 3.09685 -0.03765 -0.01069 3.13799 0.00042 -3.14130 3.13607 -0.00566 3.13823 -0.00665 0.00444 -3.14044 -3.13831 0.00154 0.00345 -3.13988 3.09643 -0.03417 0.00647 -3.12413 -3.09167 0.04972 -0.00290 3.13848 3.13951 -0.00132 0.00125 -3.13957 -0.00021 3.14024 -3.14010 0.00035 -0.00393 3.13860 3.12666 -0.01398 -0.00372 3.13959 3.13808 -0.00180 3.14145 0.00096 -0.00084 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.008513 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.204397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 18 22 5 6 27 9 11 28 20 21 9 12 23 8 13 24 8 9 10 25 26 11 14 15 16 17 29 30 31 18 32 19 33 20 34 21 35 19 36 37 38 39 40 41 1.4115 1.4609 1.4988 1.4935 1.0326 1.4043 1.4041 1.0179 1.3682 1.3666 1.5167 1.5306 1.1125 1.5633 1.5375 1.1093 1.5098 1.3967 1.4494 1.109 1.1115 1.4387 1.4229 1.4124 1.4161 1.417 1.1032 1.1052 1.1077 1.4099 1.0939 1.4049 1.0955 1.4124 1.0953 1.4143 1.0953 1.4292 1.0939 1.0959 1.0961 1.1084 1.1003 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 18 5 5 6 9 9 11 20 2 2 2 9 9 12 2 2 2 8 8 13 8 8 9 6 6 6 7 7 25 3 3 5 7 7 11 3 3 10 5 5 16 6 6 6 29 29 30 10 10 18 11 11 19 12 12 20 12 12 21 1 1 14 15 15 18 4 4 16 4 4 17 1 1 1 39 39 40 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 27 27 11 28 28 21 9 12 23 12 23 23 8 13 24 13 24 24 9 10 10 7 25 26 25 26 26 5 7 7 11 14 14 10 15 15 16 17 17 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 14 19 19 18 36 36 16 37 37 17 38 38 39 40 41 40 41 41 117.1119 114.4427 110.2845 110.86 108.9174 125.2791 125.7093 116.6826 110.4222 108.6087 106.6478 114.6371 108.7103 107.4799 112.9127 108.9743 106.1295 111.8808 107.6145 109.1037 122.2301 130.5809 107.1596 109.722 109.2838 109.2822 110.8024 111.3654 106.3085 125.6605 109.3875 124.8339 107.1122 133.1968 119.69 107.4135 130.7797 121.8068 120.0933 122.2503 117.587 110.6162 110.8208 110.7891 108.7663 108.0782 107.6675 118.1284 120.124 121.7472 117.936 121.8016 120.2623 119.3738 120.3112 120.3119 119.1735 120.6147 120.2117 124.466 113.9798 121.5541 120.884 121.2231 117.8929 123.5231 115.6684 120.8085 123.6585 115.6579 120.6835 111.4182 105.3483 111.4505 109.6273 109.3133 109.6044 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 22 22 18 18 18 6 6 6 27 27 27 5 5 5 27 27 27 11 11 28 28 9 9 28 28 21 21 20 20 2 2 12 12 23 23 2 2 9 9 23 23 2 2 2 13 13 13 24 24 24 2 2 2 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 14 14 7 7 11 11 3 3 10 10 5 5 17 17 5 5 16 16 10 10 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 20 20 21 21 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 14 19 39 40 41 9 12 23 9 12 23 8 13 24 8 13 24 5 7 5 7 10 15 10 15 16 37 17 38 3 7 3 7 3 7 16 17 16 17 16 17 7 25 26 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 3 5 3 5 11 14 11 14 3 15 3 15 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 1 19 1 19 18 36 18 36 4 37 4 37 4 38 4 38 15 36 15 -0.2459 179.7055 -61.0582 -179.8632 61.3422 -41.428 -167.9216 76.5162 84.3747 -42.119 -157.6812 60.5787 -174.4494 -57.0818 -64.9228 60.0491 177.4167 -177.1944 -1.0007 6.1736 -177.6328 0.6198 -179.4079 177.2337 -2.794 -0.1519 179.8081 0.366 -179.7249 -172.0414 12.334 -48.9916 135.3838 71.2879 -104.3367 -82.1747 94.7203 153.8056 -29.2994 32.8468 -150.2582 -44.9987 -166.6757 77.3744 -168.376 69.9471 -46.0029 71.7862 -49.8907 -165.8406 58.3782 179.095 -61.4538 -176.0487 -55.3318 64.1194 -57.088 63.6288 -176.92 16.7287 137.4916 -104.3974 -161.0331 -40.2703 77.8407 -177.2597 -1.0274 0.9615 177.1937 177.4504 -2.1717 -0.5682 179.8096 -0.03 -180.0053 179.653 -0.3224 179.8421 -0.3518 0.2578 -179.9361 -179.7784 0.1143 0.1905 -179.9168 177.4069 -1.9619 0.3696 -178.9992 -177.1419 2.8507 -0.1729 179.8197 179.8683 -0.0796 0.0655 -179.8824 -0.0055 179.9238 -179.8999 0.0294 -0.2159 179.826 179.1529 -0.8052 -0.2066 179.8887 179.8008 -0.1039 179.9979 0.0663 -0.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,22,19,15,16,17,20,21,8,14,6,12,18,10,7,11,5,9,4,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s12;s1s14;s15s18;s4s16;s4s17;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.892269 0.000000 5.519675 3.818936 0.000000 10.340634 5.012940 5.214820 0.000000 7.428791 1.499920 2.588173 4.334645 0.000000 7.251515 1.500567 4.194494 6.468231 2.498217 0.000000 5.047506 2.858689 2.289004 6.320483 2.560737 2.490494 0.000000 5.783500 2.550969 3.704894 6.950734 3.040683 1.554821 1.482435 0.000000 5.949925 2.480245 1.400110 5.120094 1.503946 2.814942 1.395617 2.527471 0.000000 3.698823 4.267066 2.304669 7.067835 3.736023 3.880189 1.435172 2.640928 2.282891 0.000000 4.122987 4.699236 1.409599 6.458292 3.730559 4.700872 2.306578 3.763447 2.270107 1.438586 0.000000 8.299745 2.449477 3.090423 2.816199 1.518518 3.800087 3.732705 4.315682 2.518928 4.713443 4.392982 0.000000 8.246321 2.453849 5.671606 7.313676 3.818430 1.530551 3.828359 2.538808 4.282711 5.149518 6.113447 4.894337 0.000000 2.461750 5.444936 3.633723 8.388045 5.094245 4.805263 2.615384 3.356263 3.678062 1.410518 2.463155 6.093667 5.865651 0.000000 3.605025 6.104190 2.557433 7.320836 5.073819 6.090946 3.657933 5.064640 3.656392 2.493560 1.412465 5.578398 7.484980 2.885035 0.000000 9.552470 3.329231 4.149691 2.426503 2.527325 4.724994 4.988849 5.503230 3.720259 5.971824 5.534810 1.400767 5.698029 7.373313 6.637572 0.000000 8.106709 3.237457 3.278782 2.425649 2.544393 4.505315 4.006450 4.676999 2.970528 4.767773 4.387231 1.401723 5.499205 6.052937 5.432925 2.414080 0.000000 1.382228 6.636263 4.141340 9.014623 6.083330 6.114955 3.787011 4.709102 4.592979 2.383664 2.752164 6.936086 7.233939 1.384074 2.433469 8.175395 6.789830 0.000000 2.317441 6.937318 3.747217 8.560820 6.098299 6.680384 4.217887 5.435276 4.609411 2.816436 2.388078 6.740189 7.960473 2.480861 1.376591 7.878280 6.546176 1.432645 0.000000 10.472049 4.529658 5.080297 1.358281 3.809932 5.987898 6.132480 6.696385 4.854401 7.011890 6.442943 2.413683 6.859891 8.397563 7.410185 1.404468 2.754323 9.104983 8.690159 0.000000 9.221370 4.464786 4.423228 1.358917 3.820378 5.821908 5.392587 6.060146 4.326999 6.057232 5.524900 2.414127 6.701335 7.308620 6.393821 2.755317 1.403319 7.930715 7.548544 2.327229 0.000000 1.446620 8.151856 6.392514 11.119392 7.942139 7.302431 5.413707 5.792064 6.542883 4.271329 5.069168 8.936821 8.072615 2.865151 4.842060 10.232815 8.780767 2.420051 3.665038 11.222445 9.965413 0.000000 7.858750 2.115987 2.996549 4.829103 1.129521 2.835460 3.148542 3.590347 2.140271 4.241558 4.155619 2.177172 4.152156 5.576069 5.431711 2.632322 3.444815 6.521089 6.483332 4.023734 4.576603 8.392068 0.000000 7.421097 2.119008 4.310926 6.900055 2.707492 1.122066 2.844592 2.186122 3.046575 4.116418 4.840315 4.145349 2.177089 5.039160 6.187127 4.877202 5.085514 6.287808 6.798346 6.237065 6.394852 7.508733 2.581760 0.000000 5.496916 3.484229 4.371444 8.016594 3.955476 2.192133 2.142422 1.107758 3.344838 2.896843 4.182078 5.326307 2.878765 3.224166 5.351791 6.458414 5.751278 4.585960 5.504078 7.704411 7.143144 5.311988 4.300296 2.441658 0.000000 5.881120 2.962685 4.260337 7.060912 3.639460 2.207409 2.130789 1.109201 3.155028 3.061084 4.226646 4.663894 2.686843 3.569307 5.454221 5.927103 4.740522 4.905889 5.721140 6.987159 6.050768 5.775203 4.393939 3.105351 1.765535 0.000000 8.001836 1.027321 4.121418 4.748293 2.085987 2.088140 3.141776 2.789226 2.860511 4.477154 4.934924 2.539557 2.659840 5.593465 6.306210 3.541149 2.895381 6.776359 7.101801 4.516367 4.048459 8.232377 2.965976 2.983236 3.824211 2.805528 0.000000 6.242093 4.306503 1.000234 4.714815 2.903615 4.915239 3.251142 4.614572 2.147219 3.272109 2.155740 2.990112 6.387810 4.548166 2.918978 3.813055 3.165097 4.889380 4.251601 4.581877 4.077736 7.224719 3.182084 4.980760 5.321899 5.157127 4.601393 0.000000 9.257311 2.653134 6.239645 7.256624 4.059516 2.177935 4.644681 3.501831 4.844817 6.027322 6.859107 4.992229 1.099259 6.848420 8.257372 5.545842 5.742086 8.198955 8.839395 6.673089 6.831039 9.129849 4.230107 2.535454 3.872454 3.721352 2.935971 6.843394 0.000000 8.168275 3.418616 6.253392 8.364003 4.652914 2.179038 4.226167 2.813304 4.913610 5.402898 6.512917 5.857904 1.095118 5.903218 7.825946 6.677067 6.475403 7.280298 8.148572 7.887314 7.723119 7.833672 4.875609 2.501261 2.717217 2.997589 3.695541 7.043737 1.770401 0.000000 8.332552 2.781960 5.952653 7.242437 4.195610 2.197713 4.088363 2.801728 4.592647 5.350217 6.343124 5.053957 1.095369 5.999861 7.689641 5.950630 5.398063 7.360564 8.121909 6.972714 6.524667 8.113765 4.761549 3.111203 3.278115 2.497238 2.560524 6.674277 1.763779 1.768145 0.000000 2.792602 5.566062 4.466314 8.989831 5.498106 4.694564 2.937786 3.178153 4.220959 2.161819 3.444517 6.601375 5.521474 1.082197 3.967202 7.899359 6.596244 2.174505 3.473941 8.973949 7.893564 2.614763 5.990084 4.975913 2.791592 3.255134 5.682986 5.430271 6.564058 5.398518 5.613739 0.000000 4.471246 6.655555 2.876989 7.170608 5.463317 6.823735 4.482060 5.941210 4.187248 3.477527 2.178159 5.746320 8.266565 3.971735 1.086763 6.656601 5.569346 3.432024 2.153866 7.290663 6.350378 5.794136 5.751279 6.878856 6.305327 6.355176 6.865249 2.859455 8.963218 8.681445 8.486155 5.053868 0.000000 9.934551 3.456386 4.564103 3.401197 2.743279 4.714064 5.274579 5.684708 4.050947 6.320181 5.944030 2.170773 5.655610 7.716389 7.074171 1.088038 3.409632 8.559774 8.301766 2.168011 3.842706 10.577396 2.403245 4.639183 6.533601 6.253626 3.917750 4.266606 5.369131 6.567949 6.082035 8.201418 7.112530 0.000000 7.265216 3.301196 3.023889 3.402739 2.768442 4.314224 3.455593 4.152256 2.714867 4.085035 3.848616 2.170829 5.298176 5.260830 4.881397 3.409615 1.089250 5.997573 5.857862 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5.387317 4.324665 3.174590 2.910771 6.130799 6.491386 5.450672 5.840903 4.946907 4.351307 0.000000 2.535205 8.053018 4.716788 9.599389 7.172813 7.813962 5.341902 6.576567 5.690269 3.921822 3.420942 7.791184 9.126491 3.446358 2.182578 9.035429 7.464531 2.168412 1.093945 9.825523 8.466705 3.993578 7.514467 7.844820 6.593258 6.903207 8.274207 5.102236 9.985869 9.229190 9.346659 4.353246 2.524038 9.517559 6.631981 0.000000 11.771790 5.267767 6.293395 2.090865 4.737355 6.725873 7.200222 7.623263 5.954117 8.174317 7.667285 3.442624 7.426534 9.577183 8.665366 2.186645 3.860627 10.374139 9.972412 1.095870 3.303519 12.431236 4.769348 6.918120 8.613185 7.894045 5.239808 5.793351 7.116184 8.494072 7.464004 10.113636 8.565866 2.526567 4.954698 10.820837 0.000000 9.489226 5.417491 5.029643 2.089555 4.763554 6.697746 6.018404 6.757554 5.062912 6.525048 5.962586 3.442457 7.586478 7.685166 6.681750 3.857887 2.187201 8.234657 7.792132 3.303956 1.096108 10.215393 5.533942 7.306496 7.835383 6.630767 4.907501 4.666978 7.859843 8.561611 7.255593 8.295223 6.610041 4.952069 2.524791 8.517201 4.172818 0.000000 2.131946 7.823534 6.404123 10.924456 7.769591 7.008557 5.212524 5.455633 6.412400 4.222892 5.179305 8.732881 7.696348 2.861817 5.147348 10.117887 8.486549 2.771794 4.093325 11.087906 9.685236 1.108394 8.359316 7.336569 5.057969 5.288800 7.829714 7.294849 8.769059 7.402910 7.686942 2.373171 6.143919 10.528240 7.510799 4.494863 12.148445 9.764642 0.000000 2.048301 9.267096 7.438482 12.310792 9.074352 8.406460 6.527469 6.896443 7.649758 5.366960 6.097659 10.083655 9.166019 3.953238 5.729017 11.445778 9.885128 3.332852 4.429987 12.444418 11.086737 1.100265 9.531409 8.563200 6.375446 6.900663 9.387576 8.257196 10.203983 8.796665 9.279612 3.675621 6.603674 11.808596 8.928048 4.458158 13.491732 11.169418 1.805104 0.000000 2.132386 7.866807 6.407022 11.381973 7.760865 6.876834 5.214610 5.439466 6.418248 4.226592 5.183398 8.928012 7.624032 2.862971 5.152588 10.236980 8.942410 2.774341 4.098136 11.348961 10.245749 1.108448 8.126748 6.935200 4.780420 5.601348 8.101909 7.307645 8.623573 7.199258 7.865711 2.371945 6.149398 10.481578 8.083107 4.499626 12.358583 10.489323 1.808278 1.804893 0.000000 0.4958136 0.1536284 0.1247149 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= 248 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12526 LenP2D= 39759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.220769783145 -935.333996648339 -0.113226865195 -935.477784282463 -0.143787634124 -935.480345356033 -0.002561073569 -935.529201636954 -0.048856280921 -935.531355621559 -0.002153984605 -935.531505927847 -0.000150306289 -935.531550564564 -0.000044636716 -935.531554660208 -0.000004095645 -935.531663789941 -0.000109129732 -935.531664211757 -0.000000421816 -935.531664154730 0.000000057027 -935.531664456607 -0.000000301878 -935.531664469777 -0.000000013169 -935.531664470234 -0.000000000457 -935.531664470381 -0.000000000147 -935.531664470358 0.000000000023 -935.531664470355 0.000000000003 -935.531664470 18 9.315688744222e+02 -5.586899564126e+03 2.014795036986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04877064e-01 -8.51010848e-01 2.16595983e-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 33 34 35 36 37 38 39 40 41 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012458704 0.003105138 -0.002014277 -0.008128142 0.000138491 0.008615300 -0.016653038 -0.016030331 -0.006072523 0.008435408 0.007692060 -0.004677856 0.003551379 -0.003982789 0.009818201 0.003064773 -0.003859481 0.000000043 0.001831920 0.010590869 0.003367178 -0.002252813 -0.008546234 -0.000881329 -0.003190026 -0.002968294 -0.001695353 0.010091234 0.010324374 0.003641092 0.003261909 0.001844056 0.001959684 -0.006858241 -0.006475189 0.011835009 0.004707009 -0.004153196 0.006899147 0.006198797 -0.007240881 -0.000113310 0.020616454 0.000487019 0.004513190 0.006646200 0.000817270 0.001938575 -0.002568170 0.001856418 -0.006855201 -0.005986121 0.022180704 0.003520310 -0.009737897 -0.006818184 -0.003681139 0.005512764 0.001139827 0.002244667 0.001222018 0.002172338 -0.004926781 -0.008276575 0.011317576 0.000654969 0.002314412 0.002069605 -0.010201154 0.001537485 0.001677229 -0.007959089 -0.000052121 -0.001499910 0.001080174 0.002402668 -0.003128902 -0.001446180 0.001681800 0.000098032 -0.005248176 0.009347579 0.012256111 0.003964690 0.002862011 -0.000218777 0.002354780 -0.005799398 -0.003816766 0.000892175 -0.000650709 0.002722901 -0.007655003 -0.004220617 -0.006688725 -0.002442231 0.000928676 0.006055103 0.001539802 -0.000097947 -0.001908964 0.004401540 -0.004101406 0.000284348 -0.001768354 -0.002920122 0.001399814 -0.000287033 -0.000320419 0.000158238 -0.000273835 0.000070640 -0.000104285 0.000344955 0.001956716 -0.006682572 -0.006845484 -0.003607708 -0.007295084 -0.002346251 -0.000361678 -0.008968958 0.003805080 0.022180704 0.006120172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.539580427911 -935.539643362651 -0.000062934741 -935.539642895492 0.000000467159 -935.539766311857 -0.000123416364 -935.539766488118 -0.000000176261 -935.539766681703 -0.000000193585 -935.539766970648 -0.000000288944 -935.539766988026 -0.000000017378 -935.539766988381 -0.000000000355 -935.539766988439 -0.000000000058 -935.539766988500 -0.000000000061 -935.539766988 11 9.308907233567e+02 -5.556234758859e+03 1.999850328866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782160 -14.040378 -14.003720 -13.990604 -9.955455 -9.953242 -9.944650 -9.941873 -9.941431 -9.940395 -9.934516 -9.933683 -9.932637 -9.922396 -9.922032 -9.906811 -9.903340 -9.900677 -9.898219 -9.897026 -9.896642 -9.887615 -0.956852 -0.897018 -0.869024 -0.840734 -0.764201 -0.752118 -0.722852 -0.698702 -0.698248 -0.676716 -0.665245 -0.637164 -0.623813 -0.607487 -0.579092 -0.563435 -0.545354 -0.535832 -0.528254 -0.503475 -0.486924 -0.468755 -0.457486 -0.450932 -0.433021 -0.427230 -0.418989 -0.413039 -0.405280 -0.401707 -0.397256 -0.390690 -0.384226 -0.379019 -0.365295 -0.361933 -0.360791 -0.353759 -0.349226 -0.347111 -0.341175 -0.323050 -0.320009 -0.313556 -0.309896 -0.300611 -0.295497 -0.273162 -0.261834 -0.249057 -0.247279 -0.240444 -0.206336 -0.183364 -0.177709 -0.171863 -0.070417 -0.056872 -0.041593 -0.000920 0.024899 0.048131 0.055545 0.066627 0.070486 0.088187 0.093141 0.097532 0.099630 0.105186 0.116624 0.116780 0.124466 0.127518 0.132513 0.138102 0.140124 0.145119 0.150441 0.151275 0.154085 0.166917 0.168346 0.172053 0.179342 0.182055 0.186958 0.191995 0.199156 0.201807 0.205969 0.214688 0.227497 0.232225 0.236880 0.237287 0.249544 0.254018 0.258326 0.264217 0.270240 0.273722 0.274354 0.283604 0.285769 0.295208 0.298189 0.300425 0.304270 0.311720 0.319074 0.320667 0.324139 0.333947 0.340335 0.343085 0.346168 0.353626 0.360904 0.364016 0.369113 0.374242 0.381000 0.381669 0.386051 0.394190 0.398704 0.405113 0.410078 0.412313 0.416725 0.423844 0.427129 0.430032 0.445791 0.452738 0.467607 0.474811 0.481207 0.488025 0.505455 0.507924 0.512649 0.531263 0.538994 0.548087 0.570120 0.573825 0.580646 0.589870 0.605762 0.608297 0.612448 0.634381 0.645054 0.649722 0.651433 0.666430 0.671605 0.692003 0.712828 0.728985 0.735540 0.746759 0.775943 0.795498 0.797962 0.816924 0.831139 0.837175 0.852149 0.854929 0.872001 0.884372 0.908372 0.919759 0.931905 0.946269 0.959123 0.967747 0.978671 0.988191 0.994407 1.005524 1.013372 1.039532 1.055449 1.059286 1.069982 1.076494 1.099242 1.103423 1.117265 1.128922 1.139150 1.147306 1.153627 1.178459 1.189678 1.204503 1.215326 1.237521 1.271544 1.280374 1.298795 1.345910 1.368348 1.410216 1.451935 1.476653 1.493437 1.535825 1.621289 1.808318 22.312058 22.382994 22.507395 22.513077 22.519132 22.545612 22.570300 22.579622 22.614928 22.641216 22.652386 22.668791 22.675204 22.710128 22.718888 22.738021 22.774066 22.834503 31.503369 31.531065 31.539480 41.571515 29.116581 22.044801 22.046788 22.048215 15.957309 15.957046 15.958374 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85936 0.94476 0.90361 1.04404 1.10103 1.28332 0.26682 0.28415 0.45152 1.15944 0.83083 0.83985 0.78248 1.09756 0.92270 0.99885 0.36117 0.14893 0.15331 1.15910 0.83111 0.81931 0.75936 0.98303 0.99314 1.14847 0.16948 0.17188 0.43857 1.15982 0.83030 0.89589 0.74382 1.05242 0.93062 0.92346 0.13825 0.24491 0.08133 1.17430 0.81391 0.72145 0.69507 0.87636 0.81332 0.92746 0.06297 0.04255 0.19833 1.17439 0.81414 0.73113 0.55425 0.80876 0.84370 0.92264 0.04259 0.00507 0.21062 1.17425 0.81388 0.73643 0.43407 0.88737 0.89672 0.84220 -0.08103 -0.04404 0.20057 1.17426 0.81413 0.72011 0.65813 0.89221 0.87548 0.90980 0.16342 0.13227 0.18022 1.17432 0.81385 0.74658 0.39550 0.92808 0.80877 0.84312 -0.06659 0.00876 0.20311 1.17429 0.81377 0.74547 0.47941 0.91789 0.89103 0.81873 -0.06602 -0.14924 0.18862 1.17428 0.81394 0.75513 0.31653 0.81337 0.94429 0.84666 0.01817 -0.04486 0.18601 1.17443 0.81391 0.75823 0.39634 0.90137 0.81556 0.85548 -0.14108 0.05446 -0.08132 1.17424 0.81428 0.72495 0.70045 0.92450 0.87414 0.91177 0.22977 0.16129 0.21541 1.17425 0.81400 0.73709 0.57503 0.90201 0.91884 0.83081 0.12905 0.20856 0.29038 1.17433 0.81414 0.74487 0.53381 0.90773 0.92022 0.80399 0.03667 0.15217 0.25282 1.17438 0.81400 0.75245 0.56532 0.90608 0.82959 0.88316 0.00138 0.18811 0.22754 1.17437 0.81399 0.75052 0.56795 0.93669 0.82104 0.86483 0.16771 0.13524 0.11405 1.17446 0.81398 0.77130 0.33079 0.75921 0.94557 0.82353 0.00183 -0.10670 0.17742 1.17434 0.81413 0.74766 0.55920 0.91937 0.90278 0.80253 0.07698 0.11952 0.23333 1.17444 0.81415 0.76760 0.50365 0.94929 0.79910 0.83052 0.17803 0.18956 0.13954 1.17443 0.81416 0.76716 0.50835 0.86189 0.83264 0.88462 0.12089 0.21106 0.17445 1.17435 0.81432 0.74780 0.68439 0.93501 0.76269 0.93777 0.21000 0.09279 0.17767 0.51228 0.25439 0.51754 0.25129 0.51146 0.27437 0.51131 0.27985 0.50312 0.23856 0.49209 0.19806 0.50947 0.24786 0.51011 0.27815 0.50999 0.28794 0.51516 0.23778 0.51508 0.25158 0.51294 0.24423 0.51165 0.22349 0.51161 0.24077 0.51622 0.24242 0.51616 0.24193 0.51200 0.27069 0.51336 0.24442 0.51203 0.27103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270938 -0.295129 -0.473461 -0.000805 -0.325721 -0.107275 0.139574 -0.520036 0.144514 0.186065 0.176468 0.452605 -0.730809 -0.580007 -0.340742 -0.342033 -0.346381 0.308626 -0.349852 -0.345869 -0.349639 -0.536780 0.233322 0.231177 0.214175 0.208841 0.258319 0.309850 0.242667 0.211732 0.202075 0.247064 0.233337 0.242830 0.264859 0.247619 0.241361 0.241917 0.217313 0.242222 0.216945 0.00000 -4.83822808e-01 -8.79029580e-01 2.61890761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2298 -2.2343 0.6657 2.6358 -143.4972 -123.5481 -127.2989 4.3357 11.2661 5.5690 -12.0491 7.9000 4.1492 4.3357 11.2661 5.5690 -109.7014 31.1144 4.0329 -39.4030 -91.3180 29.3474 13.9360 6.5729 10.0059 0.7589 -8485.8474 -2528.8185 -496.6974 72.2343 411.4054 -56.6668 82.5955 -63.8506 41.8247 -1974.5714 -1485.5752 -504.1265 147.5748 -35.7182 20.9954 0 -935.539767 6.15E-9 3.712E-5 -8.958247,5.8734496,3.0847974,3.2234912,8.3760744,4.1404216 C01 [X(C18H19N3O1)] -0.4838228 -0.8790296 0.2618908 @ -0.000063627 0.000065157 -0.000003702 0.000126715 0.000011507 0.000008570 -0.000045555 0.000007159 -0.000060049 0.000009407 0.000041156 -0.000062150 -0.000001126 0.000001842 0.000037418 -0.000126405 -0.000062919 0.000029641 -0.000090287 -0.000027460 0.000044264 0.000019163 -0.000052249 0.000018447 0.000027117 0.000078481 -0.000055498 0.000018038 0.000010927 -0.000023416 -0.000010487 -0.000050416 0.000045127 -0.000053724 -0.000070172 0.000093374 0.000053632 -0.000029657 -0.000006377 0.000078863 -0.000009771 0.000015510 -0.000010783 0.000001924 -0.000001480 0.000077130 0.000059440 -0.000061973 0.000013885 0.000017277 -0.000023098 -0.000022347 0.000029314 0.000006176 0.000067832 -0.000055142 0.000007381 -0.000049060 -0.000056555 0.000073583 0.000009865 -0.000002709 0.000009281 -0.000022869 -0.000016758 0.000001831 -0.000000110 -0.000014698 -0.000041417 0.000013796 0.000006641 -0.000002076 -0.000002999 0.000011198 -0.000017725 0.000031734 0.000014120 -0.000006571 -0.000006581 0.000019007 -0.000063959 0.000020440 0.000015221 0.000022141 -0.000007622 0.000044322 0.000015789 -0.000022080 0.000006318 -0.000007008 -0.000018401 0.000001482 -0.000016128 -0.000002538 -0.000010417 -0.000007197 -0.000007591 0.000004853 0.000001453 -0.000004788 -0.000012493 0.000014117 -0.000009395 0.000016275 -0.000001507 -0.000027427 0.000012395 0.000001397 -0.000005190 -0.000006191 0.000003279 -0.000016711 -0.000004441 -0.000002596 0.000020627 -0.000009398 -0.000016754 0.000018600 0.000034479 0.000014392 0.000020861 -0.000019048 0.000017512 274.21209999999985 AuxInfo=1/0/N:13,22,19,15,16,17,20,21,8,14,6,12,18,10,7,11,5,9,4,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s12;s1s14;s15s18;s4s16;s4s17;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000218497 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:13,22,19,15,16,17,20,21,8,14,6,12,18,10,7,11,5,9,4,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s12;s1s14;s15s18;s4s16;s4s17;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23766.inp" -scrdir="/scratch/" chk=000218497-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 000218497 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000039 0.037511 0.011130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.536873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.9538670946 258 604 258 78 78 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 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4.864657 4.133841 7.282597 3.142496 4.934041 5.346381 5.221225 4.655880 0.000000 9.335671 2.710539 6.265018 7.311814 4.096362 2.185249 4.688013 3.528718 4.875741 6.080432 6.901606 5.049357 1.103152 6.910865 8.295796 5.413054 5.983013 8.285821 8.895385 6.567977 7.025517 9.154462 4.236838 2.495620 3.860744 3.758367 3.023455 6.869833 0.000000 8.188544 3.437488 6.254409 8.385383 4.684725 2.189415 4.232638 2.789583 4.920768 5.418850 6.525888 5.889172 1.105241 5.920613 7.833964 6.584158 6.636550 7.319642 8.163663 7.801039 7.842582 7.797945 4.938275 2.542378 2.677721 2.940232 3.708468 7.055883 1.795269 0.000000 8.515460 2.739978 5.995581 7.166269 4.176161 2.190859 4.157344 2.860399 4.616638 5.464686 6.438399 5.016404 1.107688 6.149398 7.796826 5.712295 5.557227 7.541907 8.264117 6.740749 6.613150 8.247853 4.735290 3.098387 3.346920 2.553818 2.520774 6.709670 1.789497 1.786517 0.000000 2.794081 5.604398 4.478339 9.123465 5.548649 4.750889 2.966130 3.231548 4.248814 2.187173 3.468278 6.671058 5.615867 1.093927 3.982023 8.003288 6.678326 2.192651 3.476482 9.093295 8.001004 2.582432 6.062160 4.998217 2.851577 3.357014 5.766264 5.459683 6.638723 5.421407 5.779961 0.000000 4.555745 6.697973 2.909825 7.444240 5.505881 6.866301 4.518005 6.004761 4.228200 3.491377 2.196772 5.848238 8.340199 3.983543 1.095498 6.942724 5.560508 3.458283 2.173696 7.630502 6.454543 5.867504 5.761778 6.852121 6.354421 6.477309 6.972959 2.895913 9.019179 8.709100 8.603486 5.077469 0.000000 10.181700 3.279335 4.808829 3.428555 2.762713 4.575621 5.342496 5.637367 4.175005 6.461117 6.170197 2.184209 5.399208 7.858559 7.346606 1.095334 3.425955 8.791395 8.572700 2.180913 3.856851 10.724231 2.467203 4.550243 6.501183 6.140479 3.670705 4.565890 5.077836 6.383057 5.718383 8.305714 7.455265 0.000000 7.280467 3.537876 2.854079 3.428867 2.814124 4.544642 3.504863 4.346659 2.682132 4.056661 3.711801 2.188182 5.642251 5.262603 4.702350 3.427777 1.095290 5.976424 5.743942 3.859751 2.181487 7.917058 3.782277 5.152524 5.387317 4.324664 3.174589 2.910772 6.130799 6.491386 5.450671 5.840903 4.946907 4.351307 0.000000 2.535206 8.053018 4.716788 9.599389 7.172812 7.813962 5.341902 6.576567 5.690269 3.921822 3.420942 7.791183 9.126491 3.446359 2.182577 9.035429 7.464531 2.168413 1.093945 9.825522 8.466704 3.993579 7.514467 7.844820 6.593258 6.903207 8.274207 5.102236 9.985869 9.229190 9.346658 4.353246 2.524037 9.517558 6.631981 0.000000 11.771791 5.267767 6.293395 2.090866 4.737355 6.725874 7.200223 7.623263 5.954116 8.174318 7.667285 3.442624 7.426535 9.577184 8.665366 2.186646 3.860628 10.374140 9.972412 1.095870 3.303519 12.431236 4.769349 6.918121 8.613185 7.894045 5.239808 5.793351 7.116185 8.494073 7.464005 10.113636 8.565866 2.526568 4.954698 10.820837 0.000000 9.489227 5.417492 5.029643 2.089555 4.763554 6.697746 6.018405 6.757554 5.062912 6.525049 5.962586 3.442458 7.586479 7.685166 6.681750 3.857887 2.187202 8.234657 7.792132 3.303956 1.096108 10.215394 5.533943 7.306497 7.835383 6.630767 4.907502 4.666978 7.859844 8.561612 7.255593 8.295224 6.610041 4.952070 2.524792 8.517201 4.172818 0.000000 2.131945 7.823535 6.404123 10.924456 7.769591 7.008557 5.212523 5.455633 6.412401 4.222891 5.179305 8.732880 7.696349 2.861816 5.147347 10.117887 8.486548 2.771793 4.093324 11.087906 9.685236 1.108394 8.359316 7.336569 5.057969 5.288800 7.829714 7.294849 8.769059 7.402910 7.686942 2.373171 6.143919 10.528240 7.510799 4.494863 12.148445 9.764642 0.000000 2.048301 9.267097 7.438483 12.310792 9.074353 8.406460 6.527469 6.896443 7.649759 5.366960 6.097660 10.083655 9.166019 3.953238 5.729017 11.445779 9.885128 3.332852 4.429987 12.444419 11.086738 1.100265 9.531410 8.563200 6.375446 6.900663 9.387576 8.257196 10.203984 8.796665 9.279612 3.675621 6.603674 11.808596 8.928048 4.458159 13.491733 11.169419 1.805104 0.000000 2.132387 7.866807 6.407022 11.381973 7.760865 6.876834 5.214610 5.439465 6.418249 4.226592 5.183399 8.928012 7.624033 2.862970 5.152588 10.236980 8.942410 2.774341 4.098136 11.348961 10.245749 1.108448 8.126749 6.935200 4.780420 5.601348 8.101909 7.307645 8.623573 7.199258 7.865710 2.371945 6.149399 10.481578 8.083107 4.499627 12.358584 10.489324 1.808279 1.804894 0.000000 C18H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,22,19,15,16,17,20,21,8,14,6,12,18,10,7,11,5,9,4,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s12;s1s14;s15s18;s4s16;s4s17;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4958135 0.1536284 0.1247149 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= 14535 NPrTT= 74439 LenC2= 12526 LenP2D= 39759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.246384548695 -935.352953899047 -0.106569350352 -935.486369970208 -0.133416071161 -935.486606372722 -0.000236402513 -935.537073604444 -0.050467231722 -935.539448002195 -0.002374397752 -935.539596485755 -0.000148483559 -935.539639411246 -0.000042925491 -935.539643926788 -0.000004515542 -935.539777702014 -0.000133775226 -935.539778079993 -0.000000377980 -935.539778083350 -0.000000003357 -935.539778330364 -0.000000247013 -935.539778347177 -0.000000016813 -935.539778347816 -0.000000000639 -935.539778347891 -0.000000000075 -935.539778347880 0.000000000012 -935.539778348 17 9.308906555900e+02 -5.556234497341e+03 1.999850196309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.11D+02 1.37D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.84D+02 2.00D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.92D-01 6.15D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.23D-04 3.26D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D-07 2.94D-05. 10 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 8.32D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.77D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.112 -2.865 214.023 -17.458 -0.739 140.042 539.517 -6.305 394.248 -52.820 -5.950 267.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4155.200S 2017-11-29T03:34:29.000+01:00 -18.78216 -14.04038 -14.00372 -13.99061 -9.95545 -9.95324 -9.94465 -9.94187 -9.94143 -9.94039 -9.93452 -9.93369 -9.93264 -9.92239 -9.92203 -9.90681 -9.90334 -9.90068 -9.89822 -9.89703 -9.89664 -9.88762 -0.95685 -0.89702 -0.86902 -0.84074 -0.76420 -0.75212 -0.72285 -0.69870 -0.69825 -0.67672 -0.66525 -0.63716 -0.62381 -0.60749 -0.57909 -0.56343 -0.54535 -0.53583 -0.52825 -0.50347 -0.48692 -0.46876 -0.45749 -0.45093 -0.43302 -0.42723 -0.41899 -0.41304 -0.40528 -0.40171 -0.39726 -0.39069 -0.38423 -0.37902 -0.36530 -0.36193 -0.36079 -0.35376 -0.34923 -0.34711 -0.34118 -0.32305 -0.32001 -0.31356 -0.30990 -0.30061 -0.29550 -0.27316 -0.26183 -0.24906 -0.24728 -0.24045 -0.20633 -0.18337 -0.17771 -0.17186 -0.07042 -0.05687 -0.04159 -0.00092 0.02490 0.04813 0.05555 0.06663 0.07048 0.08819 0.09315 0.09753 0.09963 0.10519 0.11662 0.11678 0.12446 0.12752 0.13250 0.13811 0.14013 0.14512 0.15045 0.15127 0.15409 0.16692 0.16835 0.17205 0.17934 0.18205 0.18696 0.19200 0.19916 0.20181 0.20597 0.21469 0.22750 0.23222 0.23687 0.23729 0.24953 0.25402 0.25833 0.26422 0.27026 0.27374 0.27435 0.28361 0.28576 0.29521 0.29819 0.30042 0.30427 0.31172 0.31907 0.32067 0.32413 0.33394 0.34033 0.34309 0.34615 0.35362 0.36089 0.36402 0.36911 0.37426 0.38100 0.38166 0.38606 0.39421 0.39869 0.40511 0.41007 0.41227 0.41672 0.42384 0.42712 0.43003 0.44578 0.45274 0.46758 0.47481 0.48121 0.48803 0.50545 0.50792 0.51264 0.53126 0.53898 0.54808 0.57012 0.57384 0.58065 0.58987 0.60574 0.60830 0.61245 0.63439 0.64503 0.64972 0.65142 0.66643 0.67160 0.69200 0.71283 0.72898 0.73553 0.74676 0.77593 0.79549 0.79795 0.81693 0.83114 0.83719 0.85215 0.85492 0.87200 0.88437 0.90836 0.91977 0.93191 0.94627 0.95912 0.96774 0.97868 0.98820 0.99440 1.00553 1.01336 1.03953 1.05545 1.05928 1.06998 1.07649 1.09925 1.10343 1.11726 1.12894 1.13915 1.14730 1.15363 1.17847 1.18968 1.20450 1.21531 1.23752 1.27154 1.28039 1.29880 1.34589 1.36835 1.41021 1.45193 1.47665 1.49344 1.53583 1.62129 1.80832 22.31206 22.38300 22.50740 22.51307 22.51913 22.54561 22.57030 22.57962 22.61492 22.64121 22.65239 22.66879 22.67520 22.71013 22.71889 22.73802 22.77406 22.83450 31.50337 31.53106 31.53948 41.57151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270947 -0.295160 -0.473361 -0.000837 -0.325707 -0.107240 0.139730 -0.520147 0.144439 0.185961 0.176352 0.452655 -0.730840 -0.580048 -0.340694 -0.342066 -0.346399 0.308713 -0.349831 -0.345841 -0.349591 -0.536760 0.233295 0.231160 0.214195 0.208856 0.258326 0.309844 0.242683 0.211742 0.202099 0.247063 0.233337 0.242819 0.264859 0.247618 0.241361 0.241901 0.217304 0.242224 0.216936 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 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.270947 -0.036834 -0.163517 -0.000837 -0.092413 0.123920 0.139730 -0.097096 0.144439 0.185961 0.176352 0.452655 -0.074316 -0.332986 -0.107357 -0.099247 -0.081540 0.308713 -0.102213 -0.104480 -0.107691 0.139704 0.00000 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