Gaussian 09 GINC-KIMIK2027 CBGUSER 000035833 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7734.inp" -scrdir="/scratch/" chk=000035833.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035833 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 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 1 1 2 3 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 5 10 12 4 7 8 9 5 11 6 12 13 16 17 18 19 20 21 22 23 24 12 15 25 14 26 14 27 28 29 30 31 1.3706 1.4499 1.2152 1.4445 1.5561 1.5621 1.5557 1.381 1.399 1.3796 1.4377 1.3794 1.0914 1.0944 1.0947 1.0918 1.0943 1.0941 1.0957 1.0947 1.0947 1.5095 1.5159 1.0951 1.4074 1.0845 1.3954 1.0835 1.0868 1.0959 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 7 7 8 3 3 5 1 1 4 5 5 12 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 12 12 15 4 4 14 2 2 6 6 6 14 11 11 13 10 10 10 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 7 8 9 8 9 9 5 11 11 4 6 6 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 15 25 15 25 25 14 26 26 6 10 10 14 27 27 13 28 28 29 30 31 30 31 31 106.3035 111.7732 115.1423 111.7704 104.9044 107.7139 104.9441 121.5203 120.5027 117.977 124.3438 115.1801 120.4741 105.7859 123.172 131.0409 110.0733 107.8269 108.099 111.2897 109.4307 110.0554 109.2999 108.4961 107.5265 109.9623 110.7424 110.7431 107.8357 108.9627 109.1753 108.3462 108.7912 113.5752 105.6467 109.4368 108.102 112.0144 109.5928 111.7928 120.8104 124.1826 115.007 125.2173 127.7918 106.9907 116.9316 122.0077 121.0607 120.6347 119.6277 119.7375 111.0664 110.485 111.2681 106.8817 108.1158 108.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 11 11 3 3 5 5 1 1 4 4 5 5 13 13 5 5 12 12 1 1 15 15 25 25 1 1 1 12 12 12 25 25 25 4 4 26 26 6 6 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 5 5 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 6 12 15 25 5 11 5 11 5 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 6 1 6 14 26 14 26 12 13 12 13 2 10 2 10 14 27 14 27 2 6 2 6 2 6 29 30 31 29 30 31 29 30 31 13 28 13 28 11 28 11 28 178.4869 -2.0316 2.9423 123.7144 -114.3112 59.1058 -120.8274 -60.4597 119.6071 179.9244 -0.0088 -69.2597 52.3127 171.2649 56.173 177.7454 -63.3024 167.5898 -70.8378 48.1145 63.7926 -176.3014 -56.4802 -59.5017 60.4044 -179.7744 -172.8874 -52.9814 66.8398 -179.3893 -61.9908 62.5667 -56.2372 61.1614 -174.2812 55.1527 172.5512 -62.8913 -0.3639 -179.8195 179.5709 0.1153 179.8132 -0.163 -0.1223 179.9015 0.127 -179.5103 179.6303 -0.007 -178.1004 1.7646 1.4971 -178.6379 -0.094 179.8722 -179.6313 0.3349 176.9332 -2.9273 57.8557 -122.0049 -66.823 113.3165 -59.4722 58.9592 -179.9694 57.3467 175.778 -63.1505 -179.2038 -60.7724 60.299 0.0218 -179.9393 -180.0 0.0389 0.0849 -179.9541 -179.8817 0.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7079 LenP2D= 24023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.41D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00280 0.00385 0.00399 0.00924 0.01128 0.01398 0.01830 0.02033 0.02042 0.02076 0.02100 0.02216 0.02245 0.02304 0.02353 0.04028 0.05146 0.05317 0.05627 0.05792 0.05820 0.05890 0.05907 0.05912 0.05944 0.05957 0.06129 0.06779 0.08560 0.14624 0.15031 0.15463 0.15774 0.15855 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16031 0.16047 0.16192 0.16323 0.16523 0.19030 0.21444 0.22290 0.23305 0.25347 0.25682 0.26501 0.26904 0.27370 0.28166 0.30206 0.31202 0.33799 0.34158 0.34185 0.34218 0.34243 0.34282 0.34303 0.34310 0.34311 0.34346 0.34493 0.34601 0.34640 0.35124 0.35175 0.35556 0.35764 0.38754 0.39798 0.42983 0.45636 0.45753 0.46399 0.47674 0.48632 0.53018 0.95450 RFO step: Lambda=-2.92454160D-07. 1 2 0.00101434 0.00000064 0.00000055 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 R29 R30 R31 R32 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 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 2.64163 2.88881 2.36548 2.87277 2.91117 2.91176 2.88642 2.67333 2.67180 2.67178 2.80735 2.66152 2.07578 2.07865 2.08071 2.07581 2.08060 2.07865 2.07941 2.07799 2.07802 2.93157 2.88627 2.08815 2.68150 2.06504 2.66701 2.06792 2.06602 2.08453 2.08256 2.08717 1.87486 1.90968 1.91014 1.96403 1.91013 1.88492 1.88419 2.08777 2.13945 2.05597 2.18754 1.98681 2.10883 1.88092 2.11863 2.28363 1.89635 1.89225 1.89249 1.92795 1.92653 1.92729 1.89667 1.89222 1.89224 1.92701 1.92696 1.92778 1.88110 1.91497 1.91486 1.90942 1.91042 1.93232 1.82445 1.92292 1.83675 1.99193 1.92649 1.95075 2.11544 2.11191 2.05584 2.24512 2.18041 1.85763 2.06062 2.09684 2.12573 2.10687 2.07559 2.10073 1.94612 1.94040 1.88912 1.90730 1.88603 1.89326 3.13279 -0.01023 0.01385 2.16123 -2.01642 1.04997 -2.09179 -1.04293 2.09850 -3.13777 0.00366 -1.03703 1.05890 -3.13139 1.05587 -3.13139 -1.03848 3.10289 -1.08436 1.00854 1.04098 3.13593 -1.05393 -1.05165 1.04331 3.13663 -3.09913 -1.00417 1.08915 -3.14129 -1.06354 1.06299 -1.03159 1.04616 -3.11049 1.03211 3.10987 -1.04679 -0.00340 3.13971 3.13835 -0.00172 3.14098 -0.00107 -0.00078 3.14036 0.00179 -3.13584 -3.14116 0.00439 -3.12635 0.00728 0.01077 -3.13878 -0.00436 3.13911 -3.14097 0.00251 3.12128 -0.01274 1.01933 -2.11468 -1.19488 1.95430 -1.03624 1.09697 -3.10849 1.00977 -3.14020 -1.06248 -3.07185 -0.93863 1.13909 0.00071 3.14110 -3.14044 -0.00005 0.00184 -3.13853 3.14151 0.00114 0.00007 0.00005 0.00015 -0.00006 0.00005 0.00004 0.00007 0.00012 0.00004 0.00004 0.00012 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00009 0.00001 0.00001 -0.00007 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00007 -0.00010 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00008 -0.00008 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00037 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00003 0.00004 -0.00001 0.00013 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00014 0.00008 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00009 -0.00002 0.00007 0.00006 0.00000 -0.00002 0.00003 0.00009 -0.00012 -0.00008 -0.00002 0.00010 -0.00003 -0.00005 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00010 0.00007 -0.00003 0.00001 -0.00007 0.00005 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00011 0.00003 -0.00007 0.00009 0.00008 0.00010 -0.00004 -0.00012 -0.00009 0.00006 -0.00012 0.00006 0.00003 0.00004 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00008 -0.00010 0.00008 0.00004 0.00000 0.00015 0.00002 -0.00023 -0.00018 -0.00018 -0.00010 0.00018 -0.00011 0.00017 -0.00012 0.00016 0.00032 0.00021 0.00024 0.00028 0.00017 0.00020 0.00029 0.00018 0.00021 -0.00079 -0.00074 -0.00076 -0.00071 -0.00066 -0.00067 -0.00073 -0.00068 -0.00069 0.00116 0.00125 0.00114 0.00109 0.00118 0.00107 0.00115 0.00124 0.00113 0.00000 0.00014 -0.00026 -0.00013 -0.00013 -0.00005 0.00014 0.00022 0.00021 0.00015 0.00009 0.00003 0.00017 -0.00035 0.00024 -0.00028 0.00006 -0.00001 -0.00002 -0.00009 -0.00014 0.00035 -0.00028 0.00021 -0.00003 0.00046 -0.00070 -0.00062 -0.00072 -0.00056 -0.00047 -0.00057 -0.00082 -0.00074 -0.00084 -0.00006 -0.00002 -0.00013 -0.00010 -0.00004 -0.00008 0.00003 -0.00001 -0.00012 0.00057 0.00018 -0.00024 0.00022 0.00015 0.00033 0.00023 0.00003 0.00015 0.00016 0.00001 0.00001 0.00004 -0.00008 0.00001 -0.00006 0.00002 -0.00004 0.00000 -0.00003 0.00010 -0.00007 0.00002 -0.00010 0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00006 -0.00022 0.00006 0.00007 -0.00005 0.00008 0.00005 0.00016 -0.00020 -0.00008 0.00011 -0.00002 -0.00006 0.00005 0.00001 0.00014 -0.00008 -0.00009 -0.00018 0.00018 0.00003 0.00003 -0.00004 -0.00005 0.00001 -0.00001 0.00006 -0.00010 -0.00001 0.00008 0.00016 0.00002 -0.00016 -0.00015 -0.00001 -0.00037 0.00031 -0.00002 0.00016 0.00022 -0.00021 -0.00001 0.00006 -0.00017 0.00011 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00017 0.00009 0.00003 0.00011 -0.00022 0.00005 0.00006 0.00033 0.00030 0.00099 0.00073 0.00100 0.00074 0.00101 0.00075 -0.00031 -0.00049 -0.00055 -0.00050 -0.00068 -0.00074 -0.00039 -0.00057 -0.00064 0.00077 0.00078 0.00079 0.00079 0.00080 0.00082 0.00077 0.00077 0.00079 0.00037 0.00050 0.00035 0.00045 0.00058 0.00043 0.00055 0.00069 0.00054 0.00025 -0.00003 0.00050 0.00021 0.00000 0.00021 -0.00025 -0.00004 -0.00014 -0.00024 0.00011 0.00002 0.00061 0.00017 0.00071 0.00028 -0.00021 0.00004 -0.00032 -0.00008 -0.00055 -0.00014 -0.00062 -0.00021 -0.00107 -0.00065 0.00106 0.00114 0.00116 0.00107 0.00115 0.00117 0.00143 0.00151 0.00153 0.00007 -0.00003 -0.00014 -0.00023 0.00017 0.00026 -0.00008 0.00001 0.00006 0.00021 0.00019 -0.00025 0.00020 0.00014 0.00028 0.00026 0.00007 0.00015 0.00030 0.00004 0.00003 0.00004 -0.00008 0.00000 -0.00006 0.00002 -0.00005 0.00001 -0.00002 0.00024 0.00001 0.00005 -0.00015 0.00003 -0.00009 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00003 -0.00024 0.00013 0.00013 -0.00005 0.00006 0.00008 0.00025 -0.00033 -0.00016 0.00008 0.00008 -0.00009 0.00000 0.00009 0.00008 -0.00014 -0.00012 -0.00021 0.00028 0.00010 0.00000 -0.00003 -0.00012 0.00006 0.00001 0.00008 -0.00012 -0.00005 0.00007 0.00027 0.00006 -0.00023 -0.00006 0.00008 -0.00027 0.00027 -0.00013 0.00007 0.00028 -0.00033 0.00005 0.00009 -0.00013 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00009 -0.00027 0.00018 0.00006 0.00012 -0.00007 0.00007 -0.00018 0.00015 0.00012 0.00089 0.00091 0.00089 0.00091 0.00089 0.00091 0.00000 -0.00028 -0.00031 -0.00023 -0.00051 -0.00054 -0.00011 -0.00040 -0.00042 -0.00002 0.00003 0.00004 0.00009 0.00014 0.00014 0.00004 0.00009 0.00009 0.00153 0.00176 0.00149 0.00154 0.00176 0.00150 0.00170 0.00193 0.00166 0.00026 0.00010 0.00024 0.00008 -0.00013 0.00016 -0.00011 0.00018 0.00007 -0.00009 0.00020 0.00005 0.00078 -0.00018 0.00096 0.00000 -0.00015 0.00003 -0.00035 -0.00017 -0.00070 0.00021 -0.00091 0.00001 -0.00110 -0.00019 0.00036 0.00052 0.00045 0.00051 0.00067 0.00060 0.00061 0.00077 0.00069 0.00001 -0.00005 -0.00027 -0.00033 0.00012 0.00018 -0.00006 0.00000 2.64169 2.88902 2.36567 2.87253 2.91136 2.91190 2.88670 2.67359 2.67186 2.67192 2.80765 2.66157 2.07581 2.07869 2.08062 2.07582 2.08055 2.07867 2.07936 2.07800 2.07800 2.93182 2.88628 2.08820 2.68135 2.06507 2.66692 2.06794 2.06603 2.08453 2.08254 2.08720 1.87490 1.90965 1.90990 1.96417 1.91027 1.88487 1.88425 2.08784 2.13970 2.05564 2.18737 1.98690 2.10891 1.88083 2.11863 2.28372 1.89643 1.89211 1.89238 1.92775 1.92681 1.92739 1.89667 1.89218 1.89212 1.92707 1.92697 1.92785 1.88098 1.91492 1.91493 1.90969 1.91048 1.93210 1.82439 1.92300 1.83647 1.99220 1.92635 1.95082 2.11572 2.11158 2.05589 2.24521 2.18028 1.85766 2.06059 2.09685 2.12574 2.10687 2.07553 2.10079 1.94612 1.94031 1.88885 1.90748 1.88610 1.89337 3.13272 -0.01016 0.01367 2.16139 -2.01631 1.05086 -2.09088 -1.04204 2.09941 -3.13688 0.00457 -1.03703 1.05861 -3.13170 1.05565 -3.13190 -1.03902 3.10279 -1.08476 1.00812 1.04096 3.13597 -1.05390 -1.05156 1.04345 3.13677 -3.09909 -1.00408 1.08924 -3.13977 -1.06179 1.06448 -1.03006 1.04792 -3.10899 1.03381 3.11179 -1.04513 -0.00315 3.13982 3.13859 -0.00164 3.14085 -0.00091 -0.00089 3.14054 0.00186 -3.13593 -3.14096 0.00444 -3.12557 0.00710 0.01172 -3.13879 -0.00452 3.13914 -3.14132 0.00234 3.12058 -0.01252 1.01842 -2.11468 -1.19598 1.95411 -1.03589 1.09750 -3.10804 1.01028 -3.13952 -1.06188 -3.07124 -0.93786 1.13979 0.00072 3.14105 -3.14071 -0.00038 0.00196 -3.13835 3.14146 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000030 0.004126 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872882e-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 1 1 2 3 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 5 10 12 4 7 8 9 5 11 6 12 13 16 17 18 19 20 21 22 23 24 12 15 25 14 26 14 27 28 29 30 31 1.3979 1.5287 1.2518 1.5202 1.5405 1.5408 1.5274 1.4147 1.4139 1.4138 1.4856 1.4084 1.0985 1.1 1.1011 1.0985 1.101 1.1 1.1004 1.0996 1.0996 1.5513 1.5273 1.105 1.419 1.0928 1.4113 1.0943 1.0933 1.1031 1.102 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 7 7 8 3 3 5 1 1 4 5 5 12 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 12 12 15 4 4 14 2 2 6 6 6 14 11 11 13 10 10 10 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 7 8 9 8 9 9 5 11 11 4 6 6 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 15 25 15 25 25 14 26 26 6 10 10 14 27 27 13 28 28 29 30 31 30 31 31 107.4216 109.4167 109.4429 112.5308 109.4425 107.998 107.9559 119.6203 122.5813 117.7984 125.3367 113.836 120.8273 107.7685 121.3886 130.8424 108.6529 108.418 108.4319 110.4636 110.382 110.4258 108.6711 108.416 108.4176 110.4097 110.4064 110.4534 107.779 109.7199 109.7135 109.4015 109.4591 110.714 104.5333 110.1752 105.2378 114.1293 110.3796 111.7698 121.2058 121.0034 117.7907 128.6358 124.9285 106.4341 118.0646 120.14 121.7953 120.7149 118.9224 120.3627 111.5042 111.1769 108.2385 109.2805 108.0617 108.4757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 11 11 3 3 5 5 1 1 4 4 5 5 13 13 5 5 12 12 1 1 15 15 25 25 1 1 1 12 12 12 25 25 25 4 4 26 26 6 6 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 5 5 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 4 6 12 15 25 5 11 5 11 5 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 6 1 6 14 26 14 26 12 13 12 13 2 10 2 10 14 27 14 27 2 6 2 6 2 6 29 30 31 29 30 31 29 30 31 13 28 13 28 11 28 11 179.4956 -0.5861 0.7933 123.8295 -115.5325 60.1588 -119.8507 -59.7555 120.235 -179.7808 0.2097 -59.4176 60.6703 -179.4152 60.4969 -179.4152 -59.5007 177.7827 -62.1295 57.785 59.6435 179.6758 -60.3858 -60.2549 59.7774 179.7158 -177.5671 -57.5347 62.4036 -179.9829 -60.9365 60.9049 -59.1059 59.9406 -178.2181 59.1357 178.1822 -59.9765 -0.1948 179.8922 179.8142 -0.0987 179.9649 -0.0612 -0.0445 179.9294 0.1024 -179.6706 -179.9752 0.2518 -179.1269 0.4171 0.6169 -179.839 -0.25 179.8579 -179.9642 0.1437 178.8359 -0.7297 58.4032 -121.1624 -68.4614 111.973 -59.3724 62.852 -178.1033 57.8554 -179.9201 -60.8755 -176.0039 -53.7794 65.2652 0.0407 179.9716 -179.934 -0.0031 0.1052 -179.8247 179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542095 0.000000 2.911127 5.885560 0.000000 2.433382 4.685102 1.444460 0.000000 1.370558 3.420863 2.465672 1.381036 0.000000 2.321810 2.357747 3.728331 2.396498 1.379631 0.000000 3.021477 6.206657 1.556131 2.485066 3.042214 4.323944 0.000000 3.111058 6.319104 1.562080 2.538477 3.123096 4.410207 2.472262 0.000000 4.445703 7.167663 1.555746 2.484701 3.794974 4.872555 2.512988 2.472614 0.000000 1.449903 2.450204 4.322662 3.598058 2.257510 2.369352 4.394985 4.465939 5.827970 0.000000 3.674551 5.070854 2.468818 1.398993 2.382680 2.737401 3.576202 3.616523 2.742038 4.607375 0.000000 2.358228 1.215248 4.700057 3.568005 2.247134 1.437714 5.030480 5.127660 6.032297 1.509465 4.148136 0.000000 3.622229 3.044738 4.279446 2.835005 2.426682 1.379428 5.067628 5.145385 5.062202 3.731359 2.435026 2.564021 0.000000 4.133020 4.407266 3.762792 2.440273 2.767751 2.365076 4.741192 4.799075 4.145431 4.660225 1.407400 3.762477 1.395397 0.000000 2.421378 3.070361 5.169163 4.610588 3.366438 3.486123 4.785930 5.427567 6.678412 1.515929 5.651385 2.508380 4.773894 5.718596 0.000000 2.377594 5.712015 2.185992 2.821356 2.869330 4.145148 1.091410 2.654662 3.463259 3.658275 4.107675 4.547714 5.135894 5.101143 3.896557 0.000000 3.453553 6.195024 2.159186 2.658250 3.236541 4.312708 1.094427 3.430000 2.803426 4.685701 3.462056 5.097004 4.888280 4.510751 4.931408 1.804530 0.000000 3.959905 7.267945 2.162924 3.399380 4.073726 5.386167 1.094671 2.688994 2.614329 5.345343 4.392805 6.081599 6.098001 5.659241 5.675773 1.784482 1.793811 0.000000 2.452827 5.781677 2.181639 2.831277 2.907741 4.182227 2.673487 1.091821 3.434649 3.703651 4.103821 4.604262 5.158966 5.106978 4.612831 2.389527 3.668415 3.030589 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85932 0.94347 0.91043 1.06261 1.09091 1.29791 0.23792 0.28373 0.45402 1.13250 0.85914 0.98060 0.84527 1.12833 1.29928 0.95915 0.21183 0.38999 0.32027 1.15943 0.83077 0.82197 0.84747 0.99483 0.99965 1.00032 0.19756 0.18272 0.20696 1.17419 0.81391 0.75272 0.28543 0.84477 0.89107 0.90952 -0.10556 -0.17992 0.24839 1.17428 0.81359 0.77300 0.28857 0.97136 0.81037 0.82324 -0.03736 0.05492 0.16201 1.17417 0.81373 0.75556 0.39415 0.92456 0.94473 0.82491 -0.14856 -0.06609 0.24367 1.17431 0.81414 0.74062 0.72531 0.99741 0.85263 0.81641 0.19272 0.14260 0.12027 1.17433 0.81414 0.74123 0.72431 0.99518 0.90224 0.76480 0.19832 0.16547 0.08691 1.17432 0.81414 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5.962801 0.000000 3.745145 5.243549 2.573875 1.413853 2.421948 2.798799 3.613591 3.617002 2.875233 4.743422 0.000000 2.435923 1.251759 4.863711 3.692373 2.342624 1.485588 5.129246 5.124189 6.189428 1.551322 4.262018 0.000000 3.675836 3.189447 4.392266 2.872383 2.461070 1.408417 5.104524 5.105478 5.193433 3.823238 2.459903 2.631975 0.000000 4.200424 4.570115 3.876898 2.468082 2.809050 2.417806 4.781777 4.784914 4.292915 4.779957 1.418988 3.857315 1.411321 0.000000 2.506039 3.140562 5.317327 4.756578 3.476193 3.573228 4.887096 5.453956 6.805283 1.527347 5.797919 2.583912 4.890381 5.855503 0.000000 2.281424 5.664634 2.159229 2.714237 2.713781 3.997335 1.098457 2.736355 3.435486 3.616051 4.006817 4.468554 4.983406 4.970542 3.868739 0.000000 3.617466 6.491401 2.157295 2.721654 3.360334 4.477591 1.099974 3.463727 2.711393 4.925646 3.517940 5.341001 5.019444 4.602035 5.196602 1.805936 0.000000 3.895059 7.352323 2.158276 3.445762 4.059333 5.417318 1.101062 2.725633 2.675071 5.339772 4.512859 6.125832 6.165246 5.770318 5.655569 1.805936 1.807662 0.000000 2.278216 5.668137 2.159753 2.717171 2.713257 3.997067 2.734692 1.098472 3.435314 3.602533 4.012562 4.465503 4.987773 4.976762 4.559624 2.495142 3.736487 3.068409 0.000000 3.895145 7.354741 2.158306 3.446106 4.058475 5.415801 2.727772 1.101007 2.672163 5.332482 4.514249 6.123569 6.165995 5.771883 6.147333 3.074619 3.725183 2.473741 1.806208 0.000000 3.608213 6.487302 2.157567 2.720050 3.351698 4.467771 3.463673 1.099974 2.713227 4.901680 3.521901 5.327676 5.017006 4.604622 6.078370 3.736221 4.288364 3.725018 1.805323 1.807920 0.000000 5.051215 8.221853 2.137825 3.463366 4.660458 5.907603 2.672257 2.671883 1.100377 6.572057 3.965513 6.996678 6.231166 5.384465 7.312566 3.665322 3.038723 2.392133 3.664013 2.389065 3.041921 0.000000 4.913195 7.540278 2.162333 2.790393 4.132389 5.127078 2.708667 3.447686 1.099624 6.320064 2.802742 6.397900 5.153743 4.139865 7.046949 3.721894 2.472117 3.013492 4.286032 3.679249 3.725755 1.795521 0.000000 4.910952 7.539676 2.162265 2.790053 4.130040 5.124193 3.447864 2.708253 1.099642 6.312975 2.805031 6.394040 5.153399 4.141505 7.339305 4.285809 3.724223 3.681664 3.722437 3.009757 2.474136 1.796173 1.809358 0.000000 2.108523 2.895363 4.945427 4.326074 3.024649 3.124180 5.111000 4.600243 6.429651 1.105002 5.354648 2.195800 4.460102 5.411798 2.192190 4.243769 5.707920 5.847918 3.619320 5.418129 4.906653 6.974798 6.936045 6.673138 0.000000 4.669314 6.328330 2.816477 2.187412 3.426163 3.890847 3.909712 3.914243 2.498818 5.778659 1.092770 5.354356 3.430990 2.157224 6.799365 4.546402 3.728565 4.639288 4.552540 4.640832 3.736151 3.579753 2.256817 2.261794 6.364179 0.000000 4.530523 3.045971 5.486260 3.966558 3.449010 2.174594 6.157431 6.158495 6.260261 4.366763 3.461371 2.934798 1.094296 2.194712 5.345784 5.979881 6.025024 7.230157 5.984470 7.231051 6.022616 7.309980 6.174554 6.174267 4.952562 4.342400 0.000000 5.293643 5.343041 4.742594 3.446204 3.902066 3.417319 5.679678 5.683579 4.886006 5.825088 2.170108 4.788774 2.178757 1.093290 6.878309 5.968373 5.398743 6.626006 5.975305 6.627785 5.403267 5.984827 4.605514 4.608064 6.441578 2.457247 2.540554 0.000000 2.767330 3.418586 5.200837 4.614092 3.470196 3.558229 4.590443 5.635699 6.602827 2.187412 5.560927 2.845221 4.738302 5.614995 1.103085 3.642016 4.677708 5.412478 4.886415 6.311986 6.328890 7.136997 6.678615 7.230645 3.112933 6.519752 5.204260 6.594093 0.000000 2.790161 4.164676 5.440440 5.177037 4.019524 4.411141 4.853261 5.396895 6.939878 2.182518 6.371233 3.538629 5.778930 6.624660 1.102041 3.764219 5.299449 5.439507 4.438077 5.925617 6.126783 7.291181 7.268724 7.538799 2.513237 7.309080 6.328898 7.683223 1.798357 0.000000 3.453879 2.915579 6.341686 5.656183 4.304002 4.095273 5.977142 6.439337 7.825917 2.146762 6.586427 2.818718 5.321161 6.449836 1.104481 4.970160 6.247606 6.759614 5.514325 7.168120 6.982308 8.374697 8.052952 8.304515 2.542438 7.629326 5.572934 7.418043 1.786657 1.790483 0.000000 0.9677030 0.4788536 0.3526118 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7056 LenP2D= 23851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.77D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -670.638018965846 -670.046432626634 0.591586339212 -670.571419418697 -0.524986792063 -670.851894881885 -0.280475463188 -670.899033056947 -0.047138175062 -670.927156470335 -0.028123413388 -670.929935056563 -0.002778586228 -670.930273644762 -0.000338588198 -670.930325772498 -0.000052127736 -670.930329199533 -0.000003427036 -670.930300689457 0.000028510076 -670.930300879087 -0.000000189630 -670.930300931409 -0.000000052322 -670.930301059764 -0.000000128354 -670.930301082248 -0.000000022485 -670.930301082889 -0.000000000641 -670.930301082941 -0.000000000052 -670.930301082943 -0.000000000002 -670.930301082938 0.000000000005 -670.930301083 19 6.686710850914e+02 -3.635693756421e+03 1.251385294520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02893315e+00 9.94006853e-01 5.96790119e-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 28 29 30 31 8 8 7 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 0.021213551 0.013412732 -0.003774167 -0.061777377 -0.013795947 -0.000120462 0.044792854 0.037055371 -0.000660335 0.007895691 -0.015777320 -0.001908182 0.018766633 0.001471325 0.000988278 -0.000127551 -0.000043366 0.000118155 0.003844483 -0.008086333 0.001396095 -0.006892217 -0.010523211 0.001351027 -0.005661997 0.010855140 0.002591497 -0.029195532 0.017649072 0.000264021 -0.003235428 -0.016064980 0.001093624 0.015191989 0.002554155 -0.003563708 0.000442973 -0.015218084 0.001804657 0.003224546 -0.008687029 0.001103947 0.000852746 0.008128836 0.004824990 -0.005745444 -0.000940557 -0.001675244 -0.001345737 -0.000858529 0.003800935 0.003828658 0.001534773 -0.000101449 -0.005251910 0.000603030 0.000022758 0.003212632 0.001170039 0.001280958 0.000191187 -0.001483200 -0.004220855 0.000979706 0.003412203 -0.000479933 0.000194678 -0.004165498 0.000764978 -0.000368459 -0.003654112 -0.000017036 -0.000956332 0.004093083 -0.005971243 0.005368204 0.002665162 -0.000036099 -0.007178945 -0.002360275 -0.000138028 0.002408573 -0.004102944 0.000425184 0.000391177 -0.003702114 0.004919897 -0.000189388 0.005941391 -0.002019398 -0.004873965 -0.001082811 -0.002064861 0.061777377 0.011191425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.951055896726 -670.951065500451 -0.000009603725 -670.951065445119 0.000000055333 -670.951065528120 -0.000000083001 -670.951065533501 -0.000000005381 -670.951065534343 -0.000000000842 -670.951065534464 -0.000000000121 -670.951065534496 -0.000000000032 -670.951065534491 0.000000000005 -670.951065534 9 6.676443025579e+02 -3.599477756948e+03 1.234011975397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85925 0.94746 0.93020 1.04566 1.07057 1.28928 0.27767 0.29214 0.46783 1.13259 0.85905 0.98553 0.86096 1.08828 1.30751 0.95635 0.21420 0.40470 0.33146 1.15946 0.83079 0.82357 0.83624 0.98730 0.99860 0.99961 0.20310 0.19536 0.18766 1.17431 0.81394 0.74851 0.35333 0.80961 0.87448 0.90212 -0.12220 -0.17690 0.25640 1.17438 0.81366 0.76877 0.36340 0.95129 0.79520 0.80862 -0.06687 0.04809 0.17620 1.17428 0.81381 0.74997 0.46345 0.89621 0.92721 0.81541 -0.15482 -0.07918 0.24848 1.17431 0.81417 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N 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 -0.312472 -0.140647 -0.221679 0.366393 0.167243 0.145179 -0.574941 -0.574282 -0.594033 -0.150490 -0.310996 0.066516 -0.335174 -0.245422 -0.661022 0.312285 0.272148 0.256549 0.311483 0.256502 0.272749 0.267644 0.275862 0.276216 0.288520 0.268011 0.299624 0.266870 0.232371 0.249170 0.269819 1.00000 3.94018137e+00 9.33675949e-01 1.22704647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0149 2.3732 0.3119 10.2970 -56.2380 -65.3642 -81.9207 -1.9014 -0.3275 -0.9135 11.6030 2.4768 -14.0797 -1.9014 -0.3275 -0.9135 128.3089 -36.4167 -5.4066 -5.1523 34.2217 4.4290 0.9371 7.2918 3.7410 -0.7858 -2361.2077 -1087.6816 -274.7728 -17.4793 -19.4174 21.0163 -18.9680 -0.3139 -9.5147 -521.1637 -437.9226 -263.9765 -6.6419 0.6077 12.3754 0 -670.9510655 4.78E-9 5.966E-5 8.6265169,1.8414287,-10.4679456,-1.4136761,-0.2435072,-0.6791321 C01 [X(C12H16N1O2)] 3.7618223 0.7267988 0.1057573 @ 0.000046442 0.000055189 -0.000027956 -0.000154629 -0.000025070 0.000037610 -0.000044108 -0.000039283 0.000011937 0.000287278 0.000139228 -0.000017260 -0.000105408 -0.000073779 -0.000000448 0.000039731 -0.000086711 0.000055194 0.000039294 0.000092520 0.000028018 -0.000025040 0.000025904 -0.000049583 0.000097280 0.000030060 0.000004172 -0.000071408 0.000093747 0.000091617 -0.000206195 -0.000122562 -0.000004561 0.000064634 -0.000003593 -0.000140484 0.000077038 -0.000032959 0.000014483 0.000014484 0.000055401 0.000001206 0.000029873 0.000067156 0.000060318 -0.000021766 -0.000014252 0.000019316 -0.000023287 -0.000012451 0.000007926 -0.000012924 -0.000035631 -0.000015674 0.000000210 -0.000004377 -0.000003980 -0.000018504 -0.000009857 0.000002165 0.000003160 -0.000014796 0.000002404 -0.000030168 0.000002846 -0.000008237 -0.000021781 -0.000049264 -0.000017633 0.000016635 -0.000000878 0.000021511 0.000013353 -0.000016885 -0.000026198 0.000025468 0.000036105 0.000020665 -0.000002820 -0.000002217 0.000005332 0.000014842 -0.000000654 -0.000001156 -0.000008072 -0.000011713 -0.000016916 -0.000006344 -0.000015502 -0.000030886 -0.000017268 -0.000025721 -0.000022900 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000035833 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8297.inp" -scrdir="/scratch/" chk=000035833-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 000035833 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 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| 0.000223 0.000065 0.017447 0.004342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.8704465955 182 424 182 55 55 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 31 31 31 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648404 0.000000 2.980056 6.095703 0.000000 2.498584 4.858899 1.520205 0.000000 1.397889 3.561466 2.537352 1.414666 0.000000 2.355939 2.469012 3.845092 2.459706 1.413843 0.000000 3.049902 6.347085 1.540523 2.498261 3.050638 4.366173 0.000000 3.046397 6.347733 1.540840 2.498924 3.047775 4.363046 2.515477 0.000000 4.490298 7.382159 1.527430 2.534474 3.852172 4.992438 2.482007 2.481601 0.000000 1.528693 2.489410 4.476717 3.738284 2.360213 2.432609 4.490124 4.477790 5.962801 0.000000 3.745145 5.243549 2.573874 1.413853 2.421947 2.798799 3.613591 3.617002 2.875232 4.743422 0.000000 2.435923 1.251759 4.863711 3.692372 2.342623 1.485588 5.129245 5.124188 6.189428 1.551322 4.262018 0.000000 3.675836 3.189448 4.392266 2.872382 2.461069 1.408416 5.104523 5.105477 5.193433 3.823238 2.459903 2.631974 0.000000 4.200423 4.570115 3.876898 2.468082 2.809049 2.417805 4.781777 4.784914 4.292916 4.779956 1.418988 3.857314 1.411321 0.000000 2.506039 3.140561 5.317327 4.756578 3.476194 3.573228 4.887096 5.453956 6.805284 1.527347 5.797919 2.583912 4.890380 5.855502 0.000000 2.281424 5.664634 2.159229 2.714237 2.713781 3.997334 1.098456 2.736355 3.435486 3.616051 4.006816 4.468553 4.983406 4.970541 3.868739 0.000000 3.617466 6.491401 2.157295 2.721654 3.360333 4.477591 1.099974 3.463726 2.711393 4.925647 3.517939 5.341001 5.019444 4.602034 5.196602 1.805936 0.000000 3.895059 7.352323 2.158276 3.445763 4.059333 5.417318 1.101062 2.725633 2.675072 5.339772 4.512858 6.125831 6.165245 5.770318 5.655569 1.805936 1.807662 0.000000 2.278216 5.668137 2.159753 2.717171 2.713257 3.997067 2.734691 1.098472 3.435313 3.602534 4.012561 4.465503 4.987773 4.976761 4.559624 2.495142 3.736486 3.068408 0.000000 3.895145 7.354742 2.158306 3.446107 4.058476 5.415802 2.727772 1.101008 2.672164 5.332483 4.514250 6.123569 6.165995 5.771883 6.147333 3.074620 3.725183 2.473741 1.806208 0.000000 3.608213 6.487302 2.157567 2.720050 3.351698 4.467771 3.463673 1.099974 2.713227 4.901680 3.521901 5.327676 5.017006 4.604622 6.078370 3.736221 4.288363 3.725017 1.805323 1.807921 0.000000 5.051215 8.221854 2.137825 3.463367 4.660458 5.907603 2.672258 2.671884 1.100377 6.572058 3.965513 6.996677 6.231166 5.384465 7.312566 3.665323 3.038723 2.392133 3.664012 2.389065 3.041921 0.000000 4.913195 7.540278 2.162332 2.790393 4.132389 5.127077 2.708667 3.447686 1.099624 6.320064 2.802742 6.397899 5.153743 4.139865 7.046949 3.721894 2.472116 3.013492 4.286031 3.679249 3.725754 1.795521 0.000000 4.910952 7.539675 2.162265 2.790053 4.130039 5.124192 3.447864 2.708252 1.099642 6.312975 2.805030 6.394040 5.153398 4.141505 7.339305 4.285808 3.724222 3.681663 3.722437 3.009757 2.474136 1.796174 1.809359 0.000000 2.108523 2.895363 4.945427 4.326074 3.024649 3.124180 5.111000 4.600242 6.429651 1.105001 5.354648 2.195800 4.460102 5.411798 2.192189 4.243769 5.707920 5.847917 3.619320 5.418130 4.906654 6.974798 6.936045 6.673137 0.000000 4.669314 6.328330 2.816477 2.187412 3.426163 3.890846 3.909712 3.914243 2.498818 5.778659 1.092770 5.354355 3.430990 2.157224 6.799365 4.546402 3.728564 4.639288 4.552540 4.640833 3.736151 3.579753 2.256818 2.261794 6.364179 0.000000 4.530523 3.045971 5.486261 3.966557 3.449010 2.174595 6.157431 6.158495 6.260262 4.366763 3.461371 2.934798 1.094296 2.194712 5.345785 5.979881 6.025025 7.230158 5.984470 7.231052 6.022615 7.309980 6.174554 6.174267 4.952563 4.342400 0.000000 5.293643 5.343041 4.742594 3.446203 3.902065 3.417319 5.679678 5.683578 4.886005 5.825087 2.170107 4.788774 2.178757 1.093291 6.878309 5.968373 5.398742 6.626006 5.975304 6.627785 5.403267 5.984826 4.605513 4.608063 6.441578 2.457246 2.540554 0.000000 2.767329 3.418586 5.200837 4.614091 3.470196 3.558229 4.590442 5.635699 6.602827 2.187412 5.560927 2.845221 4.738302 5.614994 1.103085 3.642016 4.677707 5.412478 4.886415 6.311986 6.328890 7.136997 6.678614 7.230644 3.112933 6.519752 5.204261 6.594093 0.000000 2.790161 4.164676 5.440440 5.177037 4.019524 4.411141 4.853261 5.396895 6.939878 2.182519 6.371233 3.538629 5.778930 6.624659 1.102041 3.764219 5.299448 5.439507 4.438077 5.925617 6.126783 7.291180 7.268723 7.538799 2.513237 7.309079 6.328898 7.683223 1.798356 0.000000 3.453879 2.915579 6.341687 5.656183 4.304002 4.095274 5.977142 6.439337 7.825918 2.146763 6.586428 2.818718 5.321161 6.449836 1.104481 4.970159 6.247607 6.759614 5.514326 7.168121 6.982309 8.374698 8.052952 8.304515 2.542439 7.629326 5.572935 7.418044 1.786657 1.790483 0.000000 C12H16NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,14,13,11,10,6,4,12,5,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;s3;s1;s4;s2s6s10;s6;s11s13;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9677032 0.4788536 0.3526118 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= 7503 NPrTT= 38038 LenC2= 7056 LenP2D= 23851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.77D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -670.659915368757 -670.094736542211 0.565178826546 -670.640510137331 -0.545773595120 -670.929413364591 -0.288903227260 -670.942682921108 -0.013269556516 -670.950302229685 -0.007619308577 -670.950878141792 -0.000575912107 -670.950941648548 -0.000063506755 -670.950958604286 -0.000016955739 -670.950960257332 -0.000001653045 -670.951079382960 -0.000119125628 -670.951079579415 -0.000000196455 -670.951079550335 0.000000029080 -670.951079745554 -0.000000195220 -670.951079758059 -0.000000012504 -670.951079759421 -0.000000001362 -670.951079759492 -0.000000000071 -670.951079759485 0.000000000006 -670.951079759 18 6.676442368398e+02 -3.599477816735e+03 1.234012053540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.81D+02 1.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.53D+02 2.12D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.59D-01 5.99D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.64D-04 1.05D-03. 50 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.43D-08 1.10D-05. 7 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.96D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 7.86D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.410 3.938 150.052 -2.826 -3.609 84.773 342.613 -1.869 285.324 -10.733 -15.038 134.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1849.800S Fri May 5 10:45:07 2017 -18.95331 -18.88527 -14.29789 -10.12951 -10.12066 -10.12018 -10.10784 -10.10046 -10.09789 -10.09779 -10.07766 -10.06237 -10.06116 -10.05536 -10.01407 -1.13426 -1.09217 -1.07996 -0.93856 -0.86617 -0.84933 -0.83393 -0.83254 -0.82947 -0.76585 -0.75164 -0.69966 -0.68727 -0.67277 -0.62405 -0.62076 -0.61821 -0.59650 -0.58132 -0.56998 -0.56343 -0.54776 -0.54258 -0.52804 -0.52213 -0.51721 -0.51435 -0.51069 -0.50273 -0.48808 -0.48352 -0.47621 -0.47106 -0.46031 -0.45129 -0.44756 -0.42803 -0.38734 -0.35268 -0.33089 -0.23246 -0.18918 -0.14821 -0.14420 -0.10296 -0.09289 -0.08398 -0.07905 -0.07468 -0.03433 -0.03273 -0.02458 -0.01794 -0.01529 -0.00974 -0.00788 -0.00050 0.00349 0.00912 0.02394 0.02937 0.03558 0.03641 0.04761 0.05443 0.05659 0.06735 0.07054 0.07750 0.08927 0.10163 0.11148 0.11702 0.12195 0.12976 0.13313 0.14327 0.14977 0.15416 0.16104 0.16764 0.17171 0.18379 0.18881 0.19456 0.21255 0.21526 0.21922 0.22543 0.22874 0.24175 0.24839 0.25969 0.27194 0.27780 0.28452 0.30693 0.31235 0.32661 0.32802 0.33606 0.35407 0.37537 0.39061 0.40559 0.44098 0.45295 0.46593 0.48585 0.51401 0.52454 0.54915 0.56743 0.57407 0.58874 0.62995 0.66169 0.69478 0.70491 0.71263 0.74528 0.76427 0.77846 0.78863 0.80018 0.81923 0.83832 0.85584 0.86302 0.88871 0.92179 0.92837 0.95433 0.95858 0.97019 0.98086 0.99474 0.99920 1.00703 1.01716 1.04047 1.04752 1.08214 1.08912 1.09404 1.15662 1.19552 1.22409 1.32438 1.44386 1.57698 1.67873 22.15004 22.36451 22.37589 22.40990 22.41381 22.41650 22.43727 22.47360 22.49926 22.54186 22.55799 22.63946 31.32550 41.41629 41.42912 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 O O N 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 -0.312445 -0.140657 -0.221713 0.366444 0.167086 0.145246 -0.574924 -0.574264 -0.594063 -0.150489 -0.311010 0.066542 -0.335205 -0.245393 -0.661024 0.312298 0.272147 0.256547 0.311493 0.256501 0.272754 0.267643 0.275872 0.276234 0.288522 0.268017 0.299621 0.266860 0.232375 0.249167 0.269819 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.312445 -0.140657 -0.221713 0.366444 0.167086 0.145246 0.266068 0.266484 0.225686 0.138033 -0.042994 0.066542 -0.035584 0.021466 0.090337 1.00000 3.74101341e+00 -8.30092188e-01 -8.48813767e-02 1.76410415e+02 3.93820129e+00 1.50052320e+02 -2.82604111e+00 -3.60947572e+00 8.47727332e+01 -10.4258 -0.0007 -0.0006 -0.0003 7.0791 12.6490 59.1887 71.2685 95.4495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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