Gaussian 09 GINC-KIMIK2023 CBGUSER 000253229 EM64L-G09RevD.01 15-Feb-2018 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 132.1177 0 1 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10612.inp" -scrdir="/scratch/" chk=000253229.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 000253229 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 2 3 7 8 4 5 12 4 6 13 14 15 9 16 17 9 10 18 19 20 21 22 23 24 11 25 26 27 1.5797 1.5839 1.5192 1.5306 1.5605 1.5432 1.0911 1.564 1.5171 1.0903 1.0929 1.0921 1.5128 1.1069 1.1067 1.3509 1.4656 1.0959 1.0964 1.0953 1.0956 1.095 1.0955 1.0827 1.3347 1.0943 1.0799 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 4 4 6 2 2 2 3 3 14 2 2 2 9 9 16 3 3 9 1 1 1 18 18 19 1 1 1 21 21 22 5 5 6 6 6 11 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 7 8 7 8 8 4 5 12 5 12 12 4 6 13 6 13 13 3 14 15 14 15 15 9 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 11 25 25 26 27 27 84.9016 118.6336 112.3024 118.3518 112.2617 108.797 87.8598 110.5721 116.9208 107.7392 117.6534 113.3525 87.5945 109.2827 116.9889 106.2705 117.9437 115.2555 86.2186 114.6993 116.3847 114.5276 116.0909 107.9443 110.2843 109.9176 110.3318 109.9197 109.9918 106.3208 116.9452 118.1034 124.9334 113.1542 111.0304 111.0017 106.3264 107.2028 107.8437 111.0149 112.7371 110.9786 107.1176 107.5587 107.1803 119.8507 116.561 123.5882 124.2832 114.7216 120.9935 123.1084 123.7221 113.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 1 6 6 6 13 13 13 1 1 4 4 13 13 2 2 16 16 17 17 3 3 10 10 3 3 9 9 6 6 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 5 12 4 5 12 4 5 12 4 6 13 4 6 13 4 6 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 14 15 3 14 15 3 14 15 9 16 17 9 16 17 9 16 17 2 14 15 2 14 15 2 14 15 9 10 9 10 9 10 6 24 6 24 6 24 5 24 5 24 11 25 11 25 26 27 26 27 -27.0798 81.0782 -147.2067 -146.716 -38.5579 93.1571 84.9135 -166.9284 -35.2134 27.0207 -79.3821 147.3483 146.9243 40.5215 -92.7481 -85.0138 168.5834 35.3138 56.5182 175.9888 -64.0609 -43.8263 75.6443 -164.4054 -173.4983 -54.0278 65.9225 -165.6199 -45.4301 74.8143 -71.9437 48.2461 168.4905 61.0071 -178.8031 -58.5587 27.3995 -87.9116 144.7363 -83.5307 161.1582 33.8061 146.8665 31.5554 -95.7967 -48.265 -169.6148 73.4478 46.2192 -75.1306 167.932 178.2004 56.8506 -60.0869 -27.3276 88.1493 -144.9428 82.0657 -162.4575 -35.5496 -146.7919 -31.3151 95.5928 47.4688 -133.9961 -45.7293 132.8059 -178.3725 0.1627 1.6526 -178.2394 123.0012 -56.8908 -120.2614 59.8466 -1.6268 178.2572 179.9493 -0.1667 148.1683 -31.3663 -33.4245 147.0408 -179.9286 -0.3684 -0.4216 179.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4735 LenP2D= 16907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00364 0.00480 0.00702 0.01172 0.01564 0.01793 0.01978 0.02123 0.02808 0.02906 0.02944 0.02981 0.03087 0.03179 0.03932 0.04389 0.04489 0.05037 0.05304 0.05407 0.05576 0.05636 0.05736 0.05999 0.06578 0.06923 0.07296 0.08910 0.09058 0.09629 0.10115 0.10739 0.13162 0.13526 0.15715 0.15940 0.16000 0.16000 0.16001 0.16011 0.16024 0.16125 0.16330 0.20460 0.21339 0.21581 0.22789 0.23172 0.24529 0.25862 0.27624 0.28790 0.29600 0.30467 0.31297 0.32900 0.32959 0.34039 0.34105 0.34180 0.34200 0.34296 0.34316 0.34427 0.34628 0.34694 0.34755 0.35110 0.35731 0.35962 0.37572 0.37955 0.51089 0.60814 RFO step: Lambda=-3.15506478D-08. 1 2 0.00050181 0.00000025 0.00000025 0.00000009 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 A54 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 3.00698 3.02046 2.90637 2.92232 2.96990 2.93189 2.08690 2.97769 2.89649 2.08524 2.08174 2.08321 2.87841 2.09844 2.10024 2.59149 2.79017 2.08262 2.09206 2.09285 2.09176 2.08563 2.09229 2.07467 2.57823 2.08131 2.06964 2.07250 1.47834 2.07597 1.95579 2.07989 1.95442 1.89246 1.52689 1.93661 2.04552 1.89249 2.06810 1.95332 1.52010 1.92164 2.05062 1.87524 2.07616 1.97082 1.50295 1.97126 2.04333 1.98001 2.02623 1.91314 1.93039 1.91786 1.92736 1.92242 1.91774 1.84643 2.02524 2.07621 2.18152 1.96735 1.92641 1.92497 1.87712 1.88873 1.87623 1.92569 1.97578 1.92419 1.87940 1.87729 1.87803 2.09321 2.07075 2.11920 2.21777 2.00923 2.05601 2.11583 2.12911 2.03819 -0.49198 1.40674 -2.60298 -2.59571 -0.69699 1.57648 1.45568 -2.92879 -0.65532 0.49075 -1.38584 2.60846 2.59078 0.71419 -1.57470 -1.45830 2.94829 0.65940 0.93624 3.03558 -1.17692 -0.82354 1.27580 -2.93670 -3.08599 -0.98666 1.08403 -2.91284 -0.80536 1.29928 -1.28588 0.82159 2.92623 1.04433 -3.13138 -1.02674 0.49862 -1.48839 2.54785 -1.44342 2.85276 0.60582 2.58926 0.60225 -1.64469 -0.85750 -2.98366 1.26915 0.79150 -1.33467 2.91814 3.10477 0.97860 -1.05177 -0.49636 1.48207 -2.56177 1.42644 -2.87831 -0.63897 -2.59095 -0.61252 1.62682 0.84709 -2.31520 -0.78217 2.33872 -3.10595 0.01494 0.05886 -3.07599 2.18234 -0.95251 -2.07343 1.07490 -0.05983 3.07484 3.10388 -0.04464 2.78779 -0.33294 -0.37651 2.78595 3.11993 -0.03340 -0.04301 3.08684 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 0.00000 0.00004 0.00000 -0.00009 0.00005 0.00008 -0.00004 0.00004 -0.00001 0.00005 0.00014 0.00001 -0.00004 -0.00001 0.00013 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00004 0.00005 -0.00001 -0.00008 -0.00002 0.00010 -0.00007 0.00007 0.00005 0.00002 -0.00004 -0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00008 0.00006 0.00004 0.00001 0.00000 0.00006 -0.00007 0.00008 -0.00011 0.00004 0.00000 0.00000 0.00014 -0.00014 -0.00006 0.00007 -0.00005 0.00002 0.00003 -0.00005 0.00006 -0.00008 0.00009 0.00002 -0.00004 -0.00004 0.00004 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00004 -0.00006 -0.00002 0.00008 0.00014 -0.00007 -0.00007 0.00002 -0.00002 -0.00005 -0.00006 -0.00011 -0.00013 -0.00007 -0.00011 -0.00013 -0.00003 -0.00009 -0.00001 -0.00012 -0.00017 -0.00009 0.00000 -0.00006 0.00003 0.00036 0.00048 0.00042 0.00037 0.00049 0.00043 0.00032 0.00044 0.00038 0.00007 0.00009 0.00014 0.00002 0.00003 0.00009 0.00014 0.00016 0.00021 -0.00002 -0.00011 -0.00016 -0.00005 -0.00014 -0.00020 -0.00003 -0.00012 -0.00017 0.00017 0.00034 0.00018 0.00020 0.00038 0.00022 0.00021 0.00038 0.00022 0.00003 0.00010 0.00013 0.00001 0.00008 0.00011 0.00012 0.00019 0.00022 0.00001 0.00005 0.00000 0.00004 -0.00012 -0.00008 -0.00023 -0.00023 -0.00033 -0.00033 -0.00037 -0.00037 0.00014 0.00014 0.00009 0.00009 0.00012 0.00016 0.00017 0.00021 0.00008 -0.00002 0.00003 -0.00006 -0.00007 0.00012 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00008 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00007 -0.00002 -0.00003 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-0.00023 -0.00030 -0.00013 -0.00017 -0.00024 -0.00006 -0.00002 -0.00007 -0.00025 -0.00021 -0.00025 -0.00009 -0.00005 -0.00009 0.00121 0.00144 0.00137 0.00121 0.00144 0.00136 0.00115 0.00138 0.00131 0.00026 0.00032 0.00036 0.00016 0.00022 0.00027 0.00044 0.00050 0.00055 -0.00003 -0.00007 -0.00023 -0.00005 -0.00008 -0.00025 -0.00004 -0.00007 -0.00024 -0.00012 0.00015 -0.00009 -0.00005 0.00022 -0.00002 -0.00002 0.00025 0.00001 0.00008 0.00026 0.00025 0.00013 0.00030 0.00030 0.00017 0.00035 0.00035 -0.00002 0.00012 -0.00003 0.00011 -0.00005 0.00009 0.00007 -0.00028 -0.00010 -0.00045 -0.00018 -0.00052 -0.00004 0.00032 -0.00018 0.00017 0.00071 0.00060 0.00086 0.00075 -0.00014 0.00006 -0.00003 0.00017 3.00693 3.02068 2.90633 2.92233 2.96992 2.93180 2.08693 2.97769 2.89638 2.08526 2.08169 2.08323 2.87858 2.09846 2.10019 2.59149 2.79023 2.08261 2.09205 2.09288 2.09179 2.08560 2.09232 2.07468 2.57821 2.08130 2.06963 2.07254 1.47830 2.07578 1.95584 2.08017 1.95425 1.89250 1.52698 1.93660 2.04546 1.89243 2.06816 1.95332 1.52011 1.92169 2.05053 1.87520 2.07617 1.97088 1.50296 1.97142 2.04320 1.98002 2.02608 1.91323 1.93038 1.91783 1.92761 1.92221 1.91763 1.84652 2.02523 2.07620 2.18155 1.96725 1.92656 1.92480 1.87727 1.88876 1.87618 1.92565 1.97579 1.92419 1.87947 1.87723 1.87806 2.09319 2.07065 2.11933 2.21767 2.00919 2.05615 2.11594 2.12900 2.03818 -0.49191 1.40677 -2.60302 -2.59590 -0.69722 1.57617 1.45555 -2.92895 -0.65556 0.49069 -1.38586 2.60839 2.59053 0.71398 -1.57496 -1.45839 2.94824 0.65931 0.93746 3.03702 -1.17556 -0.82233 1.27723 -2.93534 -3.08483 -0.98527 1.08534 -2.91258 -0.80504 1.29964 -1.28572 0.82181 2.92650 1.04478 -3.13087 -1.02619 0.49858 -1.48846 2.54762 -1.44346 2.85267 0.60557 2.58922 0.60218 -1.64493 -0.85762 -2.98351 1.26906 0.79144 -1.33445 2.91812 3.10475 0.97886 -1.05176 -0.49628 1.48232 -2.56152 1.42656 -2.87801 -0.63867 -2.59078 -0.61217 1.62717 0.84708 -2.31508 -0.78220 2.33883 -3.10600 0.01503 0.05893 -3.07627 2.18224 -0.95296 -2.07361 1.07438 -0.05986 3.07515 3.10370 -0.04447 2.78850 -0.33233 -0.37565 2.78670 3.11979 -0.03334 -0.04305 3.08701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003288 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.054389e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 2 3 7 8 4 5 12 4 6 13 14 15 9 16 17 9 10 18 19 20 21 22 23 24 11 25 26 27 1.5912 1.5984 1.538 1.5464 1.5716 1.5515 1.1043 1.5757 1.5328 1.1035 1.1016 1.1024 1.5232 1.1104 1.1114 1.3714 1.4765 1.1021 1.1071 1.1075 1.1069 1.1037 1.1072 1.0979 1.3643 1.1014 1.0952 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 4 4 6 2 2 2 3 3 14 2 2 2 9 9 16 3 3 9 1 1 1 18 18 19 1 1 1 21 21 22 5 5 6 6 6 11 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 7 8 7 8 8 4 5 12 5 12 12 4 6 13 6 13 13 3 14 15 14 15 15 9 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 11 25 25 26 27 27 84.7025 118.9445 112.0585 119.1687 111.98 108.43 87.4844 110.9594 117.1997 108.4319 118.4933 111.9167 87.0953 110.102 117.4917 107.4435 118.9551 112.9198 86.1129 112.9447 117.0741 113.446 116.0947 109.6147 110.603 109.8851 110.4295 110.1463 109.8782 105.7929 116.0379 118.9582 124.9921 112.7211 110.3749 110.2925 107.5512 108.2164 107.4999 110.3339 113.2037 110.2479 107.6819 107.5609 107.6034 119.9322 118.6454 121.4212 127.0688 115.1203 117.8007 121.2283 121.9891 116.7795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 1 6 6 6 13 13 13 1 1 4 4 13 13 2 2 16 16 17 17 3 3 10 10 3 3 9 9 6 6 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 4 5 12 4 5 12 4 5 12 4 6 13 4 6 13 4 6 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 14 15 3 14 15 3 14 15 9 16 17 9 16 17 9 16 17 2 14 15 2 14 15 2 14 15 9 10 9 10 9 10 6 24 6 24 6 24 5 24 5 24 11 25 11 25 26 27 26 -28.1885 80.6002 -149.1396 -148.7233 -39.9346 90.3256 83.4041 -167.8072 -37.547 28.118 -79.4027 149.4535 148.4407 40.92 -90.2238 -83.5546 168.9246 37.7809 53.6429 173.9256 -67.4328 -47.1851 73.0977 -168.2608 -176.8142 -56.5314 62.1102 -166.8932 -46.1437 74.4433 -73.6758 47.0737 167.6607 59.8359 -179.4146 -58.8277 28.5687 -85.2786 145.9813 -82.7017 163.4509 34.7109 148.3535 34.5062 -94.2338 -49.1309 -170.9513 72.7169 45.3495 -76.4709 167.1973 177.8902 56.0699 -60.2619 -28.4394 84.9163 -146.7787 81.729 -164.9153 -36.6103 -148.4507 -35.095 93.21 48.5349 -132.6513 -44.8152 133.9987 -177.9577 0.8562 3.3726 -176.2414 125.0391 -54.5749 -118.799 61.587 -3.4278 176.1752 177.839 -2.558 159.7287 -19.0759 -21.5722 159.6231 178.759 -1.9135 -2.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579731 0.000000 1.583859 2.135288 0.000000 2.178701 1.560549 1.563991 0.000000 2.567176 1.543231 2.791892 2.506873 0.000000 2.529277 2.734423 1.517110 2.465207 2.479501 0.000000 1.519189 2.665256 2.664931 3.570221 2.995829 2.966928 0.000000 1.530642 2.583341 2.586179 2.909560 3.922317 3.890336 2.479782 0.000000 2.878514 2.507765 2.446204 2.787807 1.512810 1.350894 3.113698 4.383538 0.000000 3.747943 4.182774 2.558184 3.682762 3.870412 1.465577 3.958143 4.949400 2.498046 0.000000 4.696713 5.149237 3.756560 4.888640 4.538801 2.476496 4.523239 5.974321 3.057741 1.334702 0.000000 2.290633 1.091145 3.122868 2.281778 2.215198 3.824582 3.273719 2.783475 3.479897 5.273602 6.227040 0.000000 2.294480 3.122623 1.090271 2.287545 3.881346 2.213988 3.270528 2.787860 3.395213 2.690206 3.933048 4.009716 0.000000 2.682957 2.248322 2.249341 1.092865 3.477912 3.440589 4.193683 2.818121 3.877268 4.526063 5.797059 2.579382 2.583348 0.000000 3.149445 2.267766 2.267410 1.092106 2.656781 2.618450 4.401783 4.001040 2.758659 3.686598 4.846841 2.931983 2.933062 1.767055 0.000000 3.525016 2.184148 3.569519 2.870206 1.106854 3.217039 4.089534 4.752787 2.157478 4.520129 5.174628 2.546000 4.631135 3.755663 2.658120 0.000000 2.924811 2.189363 3.559832 3.475440 1.106738 3.202291 2.848134 4.222175 2.158308 4.508409 4.958856 2.571889 4.625637 4.373366 3.748089 1.771576 0.000000 2.195040 2.953776 2.869463 3.826570 2.705691 2.573533 1.095896 3.462074 2.490421 3.456773 3.778110 3.709755 3.580426 4.656169 4.440661 3.791305 2.468162 0.000000 2.169241 3.595550 3.063341 4.236369 4.021420 3.446308 1.096431 2.681978 3.895716 4.111258 4.603160 4.211523 3.325919 4.742234 5.111321 5.121694 3.918436 1.754621 0.000000 2.168045 2.974907 3.581980 4.189025 3.300464 3.916798 1.095327 2.778496 3.792638 4.994669 5.491294 3.245773 4.241394 4.730513 5.037924 4.312187 2.844373 1.763733 1.771411 0.000000 2.178529 3.527571 2.938303 3.650452 4.737235 4.212110 2.740664 1.095607 4.932011 5.004191 5.974277 3.856888 2.777653 3.539597 4.715138 5.645907 5.012137 3.730008 2.482783 3.168537 0.000000 2.199424 2.757536 2.778350 2.652526 4.255274 4.236100 3.458674 1.094993 4.773928 5.291877 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 1.17439 0.81399 0.72632 0.47306 0.85149 0.85296 0.85841 -0.05440 -0.05068 -0.03058 1.17436 0.81407 0.72440 0.60075 0.90373 0.85870 0.84216 0.23365 0.04258 0.03554 1.17432 0.81394 0.72099 0.67782 0.86657 0.88717 0.87089 0.03102 0.23115 0.15844 1.17430 0.81415 0.72602 0.63581 0.90165 0.87684 0.87764 0.23592 0.20907 0.10626 1.17426 0.81417 0.72408 0.64878 0.86287 0.90481 0.91070 0.05285 0.17334 0.18750 1.17438 0.81392 0.75612 0.37721 0.89353 0.87284 0.83151 -0.16486 -0.08504 0.03838 1.17419 0.81422 0.72443 0.70844 0.93035 0.91916 0.88610 0.24032 0.23206 0.16452 1.17422 0.81422 0.72514 0.70923 0.89279 0.91056 0.92318 0.18514 0.21836 0.23998 1.17436 0.81404 0.74212 0.57344 0.90269 0.88122 0.82757 0.17076 0.14229 0.20452 1.17442 0.81402 0.76138 0.47751 0.90070 0.79938 0.91451 0.04169 0.23203 0.11775 1.17439 0.81419 0.75507 0.57592 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1.575727 0.000000 2.589458 1.551488 2.805959 2.533565 0.000000 2.566736 2.767105 1.532758 2.506044 2.507044 0.000000 1.537984 2.695582 2.704880 3.609152 3.045535 3.036154 0.000000 1.546426 2.602246 2.607001 2.902588 3.955874 3.935860 2.502131 0.000000 2.919966 2.527924 2.464822 2.819040 1.523188 1.371358 3.197779 4.435171 0.000000 3.791137 4.227464 2.592462 3.745021 3.907145 1.476497 4.022426 5.003082 2.526454 0.000000 4.864844 5.258258 3.869177 4.978054 4.615176 2.543616 4.761704 6.164896 3.113147 1.364342 0.000000 2.314740 1.104342 3.158794 2.312025 2.214893 3.869309 3.295250 2.819887 3.500058 5.331755 6.344915 0.000000 2.323946 3.159869 1.103460 2.320362 3.907161 2.210052 3.307001 2.830764 3.410386 2.691568 4.019734 4.078095 0.000000 2.649596 2.243514 2.253393 1.101609 3.502331 3.483067 4.183676 2.743225 3.913403 4.596978 5.898526 2.595885 2.617331 0.000000 3.176695 2.293967 2.286107 1.102387 2.707066 2.673028 4.469904 4.004927 2.806135 3.764877 4.905575 2.967683 2.958475 1.801147 0.000000 3.550364 2.193675 3.597466 2.910490 1.110448 3.260299 4.138470 4.783132 2.172166 4.579165 5.228756 2.535327 4.673912 3.805551 2.725729 0.000000 2.943861 2.201383 3.571533 3.503134 1.111398 3.222675 2.884143 4.261291 2.169453 4.530472 5.047937 2.570206 4.646913 4.390543 3.801765 1.772025 0.000000 2.211180 2.960984 2.928315 3.875483 2.724236 2.666982 1.102074 3.489838 2.578343 3.558049 4.050595 3.694743 3.641008 4.668572 4.524506 3.812438 2.445971 0.000000 2.185545 3.625606 3.079915 4.259143 4.064425 3.482588 1.107073 2.714665 3.958932 4.136658 4.834612 4.248705 3.329937 4.716754 5.157226 5.167268 3.957358 1.782140 0.000000 2.184804 3.025811 3.627896 4.233376 3.404777 4.018277 1.107486 2.760155 3.928519 5.088660 5.768048 3.271870 4.276617 4.705105 5.122202 4.408243 2.957170 1.790025 1.785918 0.000000 2.192335 3.553580 2.967619 3.661451 4.773247 4.258318 2.743655 1.106914 4.987457 5.056885 6.183329 3.900969 2.824722 3.491396 4.735787 5.684202 5.045955 3.755304 2.487667 3.119566 0.000000 2.225857 2.789522 2.798533 2.641934 4.295771 4.278239 3.493793 1.103670 4.821435 5.343531 6.611574 2.881949 2.903195 2.080087 3.687156 4.939281 4.797346 4.387351 3.751791 3.781656 1.784787 0.000000 2.191447 2.969673 3.560070 3.666587 4.273067 4.750241 2.734085 1.107195 5.015175 5.903983 6.983901 2.823039 3.911493 3.494623 4.745132 5.057962 4.346222 3.774363 3.035181 2.526611 1.786251 1.784120 0.000000 3.972292 3.544880 3.492190 3.839763 2.264672 2.157713 4.015572 5.504992 1.097869 2.804120 2.906524 4.430804 4.346856 4.941203 3.633586 2.600979 2.637161 3.182637 4.728783 4.689939 6.018518 5.918920 6.044844 0.000000 4.117649 4.698284 2.735083 3.914377 4.679511 2.184896 4.538942 5.065940 3.436936 1.101379 2.115689 5.781737 2.391941 4.561126 3.964368 5.334483 5.392059 4.294731 4.480923 5.638431 4.972317 5.272738 6.072889 3.838443 0.000000 5.799618 6.280690 4.721421 5.872359 5.699029 3.526423 5.684905 7.001568 4.193635 2.147155 1.095206 7.377243 4.671701 6.723122 5.765864 6.286817 6.141615 5.019071 5.612603 6.712585 6.902343 7.419009 7.867880 3.946587 2.446467 0.000000 5.048740 5.300074 4.309140 5.304667 4.384700 2.846367 4.737768 6.470134 2.931495 2.156290 1.096722 6.330052 4.685124 6.315632 5.219129 4.957029 4.630047 3.839172 4.943654 5.625250 6.588362 7.007652 7.163329 2.415574 3.109814 1.866718 0.000000 1.8031164 0.8501722 0.7886715 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4723 LenP2D= 16819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.820269707782 -427.905854223538 -0.085584515756 -428.083013646011 -0.177159422474 -428.084952034023 -0.001938388012 -428.087548312741 -0.002596278718 -428.087981243738 -0.000432930997 -428.087993084426 -0.000011840688 -428.087994185186 -0.000001100761 -428.088202556810 -0.000208371624 -428.088202759251 -0.000000202441 -428.088202691470 0.000000067781 -428.088202816041 -0.000000124571 -428.088202821195 -0.000000005154 -428.088202821231 -0.000000000036 -428.088202821266 -0.000000000036 -428.088202821269 -0.000000000002 -428.088202821 16 4.262473524082e+02 -2.259256507350e+03 7.717163850080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17527406e-01 -5.57150013e-02 -2.53595350e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.000029893 -0.000206243 0.000367052 -0.001476630 -0.000744774 0.001202876 0.003689672 -0.004812731 0.001775316 0.002544918 -0.001103055 0.003269718 0.005049470 -0.001138945 -0.001969506 -0.004007568 0.011002700 0.010505037 -0.004153978 0.000748979 -0.005660095 0.001124402 -0.001304812 0.004165861 0.006777359 -0.011036175 -0.007667271 0.017681896 -0.004059525 0.010311959 -0.024037255 0.004515639 -0.010826350 0.006960665 -0.004198196 -0.002973560 -0.004552727 0.006652035 0.003624334 0.006366609 0.003401444 0.001636646 -0.004824858 -0.004800878 0.002362881 0.000279927 -0.002291575 -0.000186141 0.000368157 -0.000821379 -0.002766144 -0.003215959 -0.002736028 -0.000691102 0.000610958 0.007142206 0.000560991 0.006667660 -0.000612221 -0.004588828 -0.002236662 0.006997906 -0.000293430 0.002076910 -0.002213781 0.005697686 0.005087976 -0.000958665 -0.005428173 -0.010612246 -0.002539711 -0.001292939 -0.002422137 0.004515401 0.002416887 -0.009055668 0.005535293 0.006968818 0.005339003 -0.004932911 -0.010522524 0.024037255 0.005908178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.093761745329 -428.093776545422 -0.000014800093 -428.093776477090 0.000000068332 -428.093776602078 -0.000000124988 -428.093776617315 -0.000000015237 -428.093776618875 -0.000000001560 -428.093776618957 -0.000000000082 -428.093776618988 -0.000000000030 -428.093776618984 0.000000000003 -428.093776619 9 4.257025663544e+02 -2.243866583374e+03 7.643425093942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -9.906919 -9.902255 -9.900829 -9.897897 -9.897337 -9.895362 -9.891568 -9.889295 -9.885661 -9.877880 -9.870563 -0.796079 -0.717059 -0.682782 -0.655976 -0.638575 -0.604625 -0.547352 -0.536320 -0.530154 -0.474164 -0.441515 -0.419963 -0.407769 -0.394409 -0.380394 -0.372967 -0.365856 -0.345921 -0.341347 -0.335641 -0.320916 -0.316715 -0.305989 -0.300834 -0.287999 -0.257364 -0.252956 -0.246324 -0.238222 -0.181840 -0.059233 0.038577 0.085319 0.093266 0.098436 0.105757 0.109367 0.117220 0.119679 0.135537 0.140835 0.142897 0.151001 0.156137 0.157815 0.174188 0.183000 0.190025 0.192334 0.197563 0.205412 0.214229 0.221201 0.226105 0.239769 0.247052 0.259752 0.264998 0.276397 0.284486 0.291228 0.302014 0.315148 0.315818 0.324931 0.343434 0.357255 0.363980 0.368783 0.380973 0.391748 0.399581 0.405780 0.412649 0.418861 0.444454 0.449740 0.468877 0.477498 0.484699 0.500860 0.517360 0.523418 0.538945 0.564288 0.591297 0.592597 0.626194 0.650205 0.678294 0.715981 0.724039 0.797274 0.819547 0.888074 0.895779 0.921338 0.953345 0.972335 1.001318 1.019512 1.043516 1.050004 1.083499 1.097682 1.120836 1.143268 1.147219 1.161148 1.171362 1.198616 1.198821 1.209731 1.273990 1.290422 1.320645 1.346900 1.364605 1.412576 1.509418 22.381078 22.523208 22.568929 22.596103 22.637464 22.656528 22.669564 22.690198 22.694435 22.724856 22.752209 15.960161 15.955922 15.955220 15.957102 15.958639 15.957405 15.955458 15.956462 15.957191 15.956273 15.956010 1.298116 1.507912 1.436605 1.382531 1.544935 1.372508 1.374416 1.439390 1.309708 1.318611 0.992636 1.267364 1.052078 0.959628 1.050855 1.166157 1.138958 1.074662 1.161758 1.087464 1.101059 1.178510 1.190558 1.157462 1.193510 1.310463 1.360231 1.269948 1.398616 1.228793 1.269894 1.506829 1.043640 1.163338 1.089120 1.142950 1.171694 1.091404 1.108231 1.141846 1.197915 1.215188 1.333820 1.191799 1.087614 1.064104 1.152915 1.157352 1.256805 1.010255 1.118951 1.133718 1.217960 1.190435 1.211937 1.315606 1.410204 1.537579 1.498268 1.379126 1.403653 1.381804 1.419131 1.470314 1.331530 1.676955 1.342248 1.417380 2.113707 1.810157 2.123155 1.592851 1.874826 2.089013 2.283706 1.912902 1.780713 1.680643 1.722545 2.319038 2.563562 2.093932 2.117616 2.130894 2.160551 2.359073 1.829283 2.206950 2.101447 2.048578 1.881265 2.370798 2.297218 2.328010 3.016434 3.030258 2.962643 3.162939 2.975331 3.065032 3.054228 2.988731 2.698884 2.992016 2.785482 2.700448 2.704322 2.647883 2.658724 2.662779 2.674496 2.701023 2.683794 2.671394 2.738733 2.859407 2.920007 2.861945 2.864998 3.052608 57.408031 57.408530 57.404441 57.411188 57.405301 57.393391 57.399714 57.393673 57.396739 57.380118 57.380435 4.257025663544D+02 PT1048.800S 2018-02-15T07:58:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.385047 -0.229921 -0.432295 -0.557653 -0.453361 0.492032 -0.793786 -0.792827 -0.433003 -0.233384 -0.586891 0.246480 0.252423 0.230145 0.243923 0.214237 0.214196 0.247904 0.214399 0.211615 0.215762 0.231600 0.217280 0.236356 0.220212 0.216273 0.223238 0.00000 -9.89536 -9.89157 -9.88930 -9.88566 -9.87788 -9.87056 -0.79608 -0.71706 -0.68278 -0.65598 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22.65653 22.66956 22.69020 22.69444 22.72486 22.75221 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 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 -9.90692 -9.90226 -9.90083 -9.89790 -9.89734 -9.89536 -9.89157 -9.88930 -9.88566 -9.87788 -9.87056 -0.79608 -0.71706 -0.68278 -0.65598 -0.63858 -0.60462 -0.54735 -0.53632 -0.53015 -0.47416 -0.44152 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6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 26 H 1S 2S 27 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 1.17444 0.81400 0.72539 0.49673 0.84310 0.84551 0.85095 -0.04505 -0.03931 -0.02709 1.17440 0.81408 0.72361 0.60988 0.89522 0.85428 0.83780 0.22774 0.04577 0.03808 1.17436 0.81395 0.71914 0.69266 0.86011 0.88053 0.86251 0.03749 0.22312 0.15648 1.17434 0.81417 0.72570 0.64345 0.89662 0.87098 0.87094 0.22586 0.21019 0.10449 1.17428 0.81418 0.72339 0.65667 0.85704 0.90354 0.90750 0.05564 0.17695 0.18426 1.17442 0.81395 0.75546 0.39353 0.88469 0.86771 0.82415 -0.15541 -0.11237 0.04213 1.17424 0.81425 0.72305 0.72024 0.92401 0.91219 0.87815 0.23673 0.22832 0.16477 1.17426 0.81424 0.72379 0.71652 0.88437 0.90442 0.91666 0.18179 0.21691 0.23519 1.17440 0.81406 0.74139 0.59939 0.89739 0.87414 0.81562 0.15695 0.14137 0.20445 1.17446 0.81405 0.76106 0.49593 0.90036 0.81492 0.87520 0.02685 0.22559 0.15353 1.17443 0.81424 0.75294 0.59291 0.91366 0.80974 0.88470 0.15694 0.26161 0.20717 0.52008 0.24292 0.51955 0.24524 0.51635 0.26252 0.51579 0.24242 0.51019 0.27616 0.50996 0.27593 0.51170 0.24367 0.50979 0.27953 0.51000 0.28363 0.51048 0.27751 0.51430 0.25989 0.51040 0.27706 0.51533 0.26426 0.51617 0.27317 0.51320 0.27471 0.51342 0.27284 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 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 0.361333 -0.220847 -0.420344 -0.536720 -0.453461 0.511727 -0.775958 -0.768153 -0.419143 -0.241944 -0.568334 0.236991 0.235208 0.221135 0.241797 0.213650 0.214110 0.244635 0.210682 0.206367 0.212019 0.225813 0.212537 0.220411 0.210659 0.212094 0.213739 0.00000 2.49376027e-01 -5.86995416e-02 -4.54229354e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6339 -0.1492 -0.1155 0.6613 -67.0662 -67.5097 -67.7146 -0.7575 0.6033 3.0086 0.3640 -0.0795 -0.2845 -0.7575 0.6033 3.0086 -15.9388 -10.9684 7.0828 -2.8501 0.3561 -2.1273 -2.5125 -3.3534 3.0581 -5.7071 -1405.4055 -548.0317 -436.0027 -46.3969 9.2640 -9.1318 3.2939 3.8140 5.8824 -342.0244 -306.6809 -165.7604 15.9493 -4.7456 -5.0987 0 -428.0937766 3.851E-9 1.786E-5 0.2706096,-0.0591159,-0.2114937,-0.5631515,0.4485593,2.236856 C01 [X(C11H16)] 0.249376 -0.0586995 -0.0454229 @ 0.000009728 0.000005354 -0.000048535 -0.000029170 -0.000001088 -0.000009925 -0.000032928 -0.000032607 0.000038324 0.000012406 -0.000015351 0.000010033 0.000064625 0.000008207 -0.000028155 0.000026218 0.000005514 0.000015187 -0.000006527 0.000013232 -0.000001722 0.000004705 -0.000011411 0.000040012 -0.000052691 0.000008279 0.000004485 -0.000009764 0.000016045 0.000004387 -0.000010660 0.000022521 0.000003371 -0.000004060 -0.000009263 -0.000014578 0.000009493 -0.000006612 0.000005197 -0.000016822 -0.000015267 -0.000013523 -0.000014668 -0.000008984 -0.000023557 -0.000021112 0.000001353 -0.000007240 -0.000024842 0.000007831 -0.000001915 0.000007013 0.000009468 0.000017439 0.000026136 -0.000000668 0.000002654 0.000010074 -0.000003033 0.000008969 0.000006874 -0.000007940 0.000006556 -0.000000022 -0.000017847 -0.000009335 0.000002826 -0.000005637 0.000002952 0.000002195 0.000012670 -0.000014193 0.000011840 0.000001171 0.000003213 0.000016071 0.000007855 0.000006514 0.000013062 0.000016209 0.000003385 132.1177 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000253229 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11143.inp" -scrdir="/scratch/" chk=000253229-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 000253229 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 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 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 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 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| 0.000210 0.000063 0.018191 0.004539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.906781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.7277393391 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.591224 0.000000 1.598361 2.148745 0.000000 2.186873 1.571605 1.575726 0.000000 2.589457 1.551489 2.805959 2.533565 0.000000 2.566736 2.767105 1.532758 2.506043 2.507044 0.000000 1.537983 2.695582 2.704880 3.609151 3.045534 3.036154 0.000000 1.546426 2.602245 2.607002 2.902588 3.955874 3.935861 2.502130 0.000000 2.919967 2.527925 2.464822 2.819040 1.523187 1.371358 3.197779 4.435171 0.000000 3.791137 4.227464 2.592462 3.745021 3.907145 1.476497 4.022426 5.003083 2.526454 0.000000 4.864844 5.258258 3.869176 4.978054 4.615176 2.543616 4.761704 6.164896 3.113147 1.364342 0.000000 2.314740 1.104341 3.158794 2.312025 2.214893 3.869309 3.295249 2.819887 3.500058 5.331755 6.344915 0.000000 2.323945 3.159868 1.103460 2.320361 3.907160 2.210052 3.307001 2.830764 3.410386 2.691568 4.019734 4.078095 0.000000 2.649596 2.243514 2.253393 1.101609 3.502331 3.483067 4.183676 2.743225 3.913403 4.596978 5.898526 2.595885 2.617331 0.000000 3.176695 2.293967 2.286107 1.102387 2.707066 2.673029 4.469904 4.004927 2.806136 3.764878 4.905575 2.967682 2.958474 1.801146 0.000000 3.550364 2.193675 3.597466 2.910489 1.110448 3.260300 4.138470 4.783132 2.172167 4.579165 5.228756 2.535326 4.673911 3.805551 2.725730 0.000000 2.943861 2.201383 3.571533 3.503134 1.111398 3.222676 2.884142 4.261290 2.169453 4.530473 5.047938 2.570206 4.646913 4.390543 3.801765 1.772026 0.000000 2.211180 2.960985 2.928315 3.875482 2.724236 2.666982 1.102075 3.489838 2.578343 3.558049 4.050595 3.694743 3.641008 4.668572 4.524507 3.812438 2.445971 0.000000 2.185544 3.625605 3.079915 4.259142 4.064424 3.482588 1.107072 2.714665 3.958932 4.136658 4.834613 4.248704 3.329937 4.716754 5.157226 5.167268 3.957358 1.782140 0.000000 2.184804 3.025811 3.627896 4.233375 3.404776 4.018277 1.107486 2.760155 3.928519 5.088660 5.768048 3.271870 4.276616 4.705105 5.122202 4.408242 2.957169 1.790025 1.785918 0.000000 2.192335 3.553580 2.967619 3.661451 4.773247 4.258318 2.743655 1.106914 4.987458 5.056886 6.183329 3.900970 2.824721 3.491396 4.735787 5.684202 5.045955 3.755305 2.487667 3.119566 0.000000 2.225857 2.789522 2.798534 2.641934 4.295771 4.278239 3.493792 1.103669 4.821436 5.343532 6.611574 2.881949 2.903195 2.080088 3.687156 4.939281 4.797345 4.387351 3.751791 3.781655 1.784786 0.000000 2.191447 2.969673 3.560071 3.666587 4.273067 4.750241 2.734084 1.107194 5.015176 5.903983 6.983901 2.823040 3.911493 3.494623 4.745132 5.057962 4.346222 3.774364 3.035181 2.526611 1.786251 1.784119 0.000000 3.972292 3.544880 3.492190 3.839762 2.264672 2.157713 4.015572 5.504992 1.097868 2.804120 2.906524 4.430804 4.346856 4.941202 3.633586 2.600979 2.637161 3.182637 4.728783 4.689939 6.018518 5.918920 6.044844 0.000000 4.117649 4.698284 2.735083 3.914377 4.679512 2.184896 4.538943 5.065941 3.436936 1.101380 2.115689 5.781737 2.391942 4.561126 3.964368 5.334483 5.392060 4.294731 4.480924 5.638432 4.972317 5.272739 6.072889 3.838443 0.000000 5.799618 6.280690 4.721420 5.872358 5.699028 3.526422 5.684905 7.001568 4.193635 2.147154 1.095205 7.377243 4.671701 6.723121 5.765864 6.286817 6.141615 5.019070 5.612602 6.712584 6.902343 7.419009 7.867879 3.946586 2.446467 0.000000 5.048741 5.300075 4.309141 5.304667 4.384700 2.846367 4.737769 6.470134 2.931495 2.156290 1.096723 6.330052 4.685124 6.315633 5.219130 4.957029 4.630048 3.839172 4.943654 5.625250 6.588363 7.007653 7.163329 2.415574 3.109815 1.866718 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:11,7,8,10,9,5,4,6,2,3,1/E:(2,3)/CRV:1.3,4.3,5.3,8.3/rA:27CCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s2;s3;s1;s1;s5s6;s6;s10;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8031168 0.8501721 0.7886715 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= 4851 NPrTT= 24150 LenC2= 4723 LenP2D= 16819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.843409819949 -427.923047202939 -0.079637382989 -428.089279255917 -0.166232052978 -428.090671927579 -0.001392671662 -428.093181128220 -0.002509200641 -428.093526260229 -0.000345132010 -428.093539117110 -0.000012856881 -428.093540132980 -0.000001015870 -428.093761080122 -0.000220947142 -428.093761300502 -0.000000220380 -428.093761209892 0.000000090610 -428.093761382093 -0.000000172201 -428.093761391663 -0.000000009570 -428.093761391773 -0.000000000109 -428.093761391790 -0.000000000018 -428.093761391799 -0.000000000008 -428.093761392 16 4.257026317530e+02 -2.243866683849e+03 7.643425513648e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.03D+02 9.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 3.53D+01 2.05D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.26D-01 4.49D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 2.83D-05 7.92D-04. 37 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 3.22D-09 7.01D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 2.56D-13 3.80D-08. 1 vectors produced by pass 6 Test12= 4.93D-15 1.19D-09 XBig12= 2.29D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.034 9.081 107.030 -3.828 6.973 97.184 223.891 30.841 199.672 -8.259 27.433 169.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.800S 2018-02-15T08:03:13.000+01:00 -9.90692 -9.90225 -9.90083 -9.89789 -9.89734 -9.89536 -9.89157 -9.88929 -9.88566 -9.87788 -9.87056 -0.79608 -0.71706 -0.68278 -0.65597 -0.63857 -0.60463 -0.54735 -0.53632 -0.53016 -0.47416 -0.44152 -0.41996 -0.40777 -0.39441 -0.38039 -0.37297 -0.36585 -0.34592 -0.34135 -0.33564 -0.32092 -0.31672 -0.30599 -0.30084 -0.28800 -0.25736 -0.25296 -0.24632 -0.23822 -0.18184 -0.05923 0.03858 0.08531 0.09326 0.09843 0.10575 0.10937 0.11722 0.11968 0.13554 0.14083 0.14290 0.15100 0.15614 0.15781 0.17419 0.18300 0.19003 0.19234 0.19757 0.20542 0.21423 0.22120 0.22610 0.23977 0.24705 0.25976 0.26499 0.27640 0.28449 0.29123 0.30201 0.31516 0.31582 0.32492 0.34343 0.35726 0.36398 0.36878 0.38098 0.39175 0.39959 0.40580 0.41265 0.41886 0.44445 0.44973 0.46889 0.47749 0.48470 0.50085 0.51735 0.52341 0.53895 0.56428 0.59129 0.59259 0.62617 0.65022 0.67828 0.71597 0.72403 0.79727 0.81955 0.88807 0.89578 0.92134 0.95334 0.97233 1.00133 1.01951 1.04352 1.05001 1.08349 1.09768 1.12083 1.14327 1.14722 1.16115 1.17136 1.19862 1.19882 1.20973 1.27398 1.29042 1.32065 1.34690 1.36461 1.41257 1.50942 22.38108 22.52321 22.56893 22.59610 22.63747 22.65653 22.66956 22.69020 22.69444 22.72486 22.75221 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 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 0.361373 -0.221121 -0.420261 -0.536704 -0.453237 0.511587 -0.775973 -0.768117 -0.419058 -0.241854 -0.568352 0.237089 0.235158 0.221130 0.241811 0.213617 0.214053 0.244634 0.210664 0.206363 0.211997 0.225819 0.212529 0.220400 0.210626 0.212090 0.213738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.361373 0.015968 -0.185103 -0.073764 -0.025568 0.511587 -0.114312 -0.117772 -0.198658 -0.031228 -0.142524 0.00000 2.47641041e-01 6.84156568e-02 4.10131669e-02 1.38033874e+02 9.08063124e+00 1.07030259e+02 -3.82765936e+00 6.97268226e+00 9.71839576e+01 -12.2307 -0.0008 -0.0006 -0.0005 3.7850 15.2380 60.1069 131.2010 159.1277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.0639 131.1938 159.0921 169.1386 206.8609 240.7696 249.6060 309.8918 338.7584 379.7259 393.1788 424.2560 458.0620 511.9951 550.7524 599.6088 659.3748 717.8858 765.2711 806.2745 819.8076 849.1473 882.4751 909.4191 919.6587 935.2735 948.2127 953.7819 966.2522 994.1457 998.1213 1027.4895 1050.2592 1073.8441 1087.1065 1094.3196 1126.1268 1159.6848 1188.1239 1203.3545 1217.8284 1229.2469 1248.2550 1262.9503 1292.2032 1308.6875 1324.4053 1330.2483 1373.5677 1391.1429 1430.2252 1449.4619 1457.4474 1470.8127 1472.5275 1491.7829 1495.8021 1624.1263 1637.0898 2947.8262 2967.0538 2971.6085 2987.2164 3023.5616 3030.5681 3042.2882 3049.3019 3056.2756 3076.2840 3077.4639 3087.8673 3096.3844 3105.4319 3117.9275 3200.8877 2.7828 2.0225 1.0375 2.5788 1.2448 2.5878 2.5830 1.7999 2.9398 2.3844 2.6804 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