Gaussian 09 GINC-KIMIK2035 CBGUSER 000128580 EM64L-G09RevD.01 2-Jul-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 138.1024 0 1 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5193.inp" -scrdir="/scratch/" chk=000128580.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 000128580 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 2 3 9 4 5 7 6 12 13 8 14 15 9 16 17 18 19 20 10 21 22 23 11 24 25 26 27 28 1.2707 1.4819 1.3032 1.534 1.5216 1.5249 1.5249 1.0982 1.0949 1.5269 1.0984 1.0978 1.4861 1.0924 1.0939 1.096 1.0943 1.0965 1.5284 1.0959 1.0954 1.0933 1.5203 1.0962 1.0963 1.0948 1.0946 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 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 1 1 3 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 9 9 16 3 3 3 18 18 19 5 5 5 10 10 21 2 2 6 8 8 8 11 11 24 10 10 10 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 9 4 5 7 5 7 7 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 6 23 23 11 24 25 24 25 25 26 27 28 27 28 28 122.8222 122.4693 114.6935 99.8442 109.5325 107.4956 112.8613 113.3243 112.8055 105.1609 110.8614 113.2691 108.2012 111.9586 107.3273 111.3408 110.2927 110.2799 109.2671 109.4972 106.0172 102.26 112.4171 112.5954 110.8763 109.1042 109.385 111.2509 111.8256 111.6102 108.0408 106.8674 106.9934 111.1746 110.6433 110.4243 108.8775 108.426 107.1776 109.9324 124.3417 125.6582 111.5 109.8591 109.9224 109.1938 109.0359 107.2267 111.0211 111.0008 110.2579 108.3106 108.0662 108.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 9 9 9 1 1 3 3 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 21 21 21 22 22 22 8 8 8 24 24 24 25 25 25 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 5 7 4 5 7 6 23 6 23 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 9 16 17 10 21 22 10 21 22 10 21 22 2 23 2 23 2 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 164.6561 45.9744 -76.9167 -16.7234 -135.4051 101.7038 178.0753 0.9247 -0.5506 -177.7012 26.3787 -90.3382 148.943 142.5737 25.8567 -94.8621 -87.6439 155.6391 34.9203 171.833 50.3547 -66.4056 61.5629 -59.9154 -176.6757 -68.4836 170.0381 53.2778 68.744 -170.3456 -50.5256 178.0812 -61.0085 58.8116 -52.1082 68.8021 -171.3778 -27.3847 -146.3395 89.5649 91.136 -27.8187 -151.9143 -150.79 90.2552 -33.8404 178.6702 -60.2178 58.2758 -59.256 61.856 -179.6505 56.4555 177.5676 -63.9389 17.8166 -165.0791 137.8525 -45.0432 -101.6142 75.4901 -178.6163 60.1876 -57.5764 59.2415 -61.9546 -179.7186 -57.0481 -178.2442 63.9918 60.3704 -60.1626 -179.8964 -178.0468 61.4202 -58.3136 -61.1853 178.2817 58.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4815 LenP2D= 16716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00339 0.00398 0.00429 0.00486 0.00498 0.01132 0.01534 0.02150 0.03447 0.03521 0.03564 0.03611 0.03753 0.04025 0.04864 0.04867 0.04892 0.05290 0.05552 0.05609 0.05625 0.05699 0.05788 0.06082 0.07438 0.08130 0.08238 0.08300 0.08397 0.08459 0.08700 0.10498 0.12137 0.12259 0.12322 0.12627 0.15505 0.15950 0.16000 0.16006 0.16009 0.16051 0.16528 0.17731 0.21667 0.21928 0.21990 0.23610 0.25654 0.27501 0.28340 0.29620 0.29648 0.29896 0.30090 0.30418 0.31194 0.33871 0.33911 0.33978 0.33991 0.34091 0.34101 0.34125 0.34177 0.34218 0.34237 0.34277 0.34300 0.34317 0.34386 0.34401 0.34574 0.35176 0.35323 0.63448 0.78192 RFO step: Lambda=-4.04609045D-07. 1 2 3 0.00207226 0.00000344 0.00000000 0.00000272 0.00000090 0.00000090 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 2.49176 2.94918 2.52201 2.93691 2.91981 2.91776 2.95625 2.08788 2.08362 2.91930 2.09643 2.09094 2.84624 2.08894 2.09730 2.08643 2.08475 2.08873 2.92295 2.09792 2.09419 2.06063 2.91683 2.09579 2.09528 2.09088 2.09111 2.08892 2.08539 2.24705 1.94986 1.77615 1.87277 1.85260 1.99562 1.98007 1.96657 1.85247 1.91422 1.94884 1.91221 1.95553 1.88057 1.99821 1.88911 1.88473 1.90366 1.92483 1.85787 1.80230 1.95203 1.94945 1.96136 1.94087 1.86011 1.91742 1.93023 1.93841 1.89952 1.89086 1.88638 1.95641 1.92372 1.92434 1.90091 1.89604 1.85959 1.96611 2.09304 2.22294 1.96996 1.90590 1.90340 1.91364 1.91345 1.85384 1.93759 1.93887 1.94508 1.87830 1.88041 1.88075 2.95910 0.85796 -1.24866 -0.22382 -2.32497 1.85160 3.09374 -0.00124 -0.00172 -3.09669 0.34717 -1.71704 2.48285 2.35985 0.29564 -1.78766 -1.63511 2.58386 0.50056 -3.14115 1.01483 -0.98989 1.18649 -0.94071 -2.94543 -1.10828 3.04770 1.04298 1.02173 3.11891 -1.06988 2.95755 -1.22845 0.86595 -1.02314 1.07404 -3.11474 -0.35491 -2.46775 1.73224 1.71063 -0.40220 -2.48540 -2.48633 1.68402 -0.39918 -3.05567 -0.93528 1.11289 -0.93643 1.18396 -3.05105 1.09798 -3.06481 -1.01664 0.22631 -2.96613 2.33280 -0.85963 -1.86674 1.22401 -3.12431 1.02567 -0.99313 1.02543 -1.10777 -3.12657 -0.99347 -3.12667 1.13771 1.04436 -1.04506 3.14059 -3.10997 1.08379 -1.01373 -1.08116 3.11260 1.01508 0.00032 -0.00018 0.00010 0.00005 0.00009 0.00005 0.00006 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00006 0.00000 0.00006 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00020 -0.00063 0.00007 0.00020 0.00022 -0.00010 0.00010 0.00007 0.00004 0.00019 -0.00001 0.00004 0.00026 0.00004 -0.00007 0.00007 0.00003 0.00009 0.00001 0.00001 0.00005 0.00003 0.00011 0.00002 0.00003 0.00004 0.00005 0.00008 -0.00026 0.00018 0.00011 0.00028 0.00004 0.00003 -0.00017 0.00004 -0.00015 0.00006 0.00011 -0.00020 0.00015 0.00013 -0.00023 -0.00023 0.00005 0.00033 0.00014 -0.00030 0.00002 -0.00002 0.00003 0.00006 -0.00036 0.00001 0.00026 0.00035 -0.00012 0.00003 -0.00007 -0.00018 -0.00002 0.00000 0.00009 -0.00011 -0.00007 0.00003 0.00007 0.00005 0.00036 -0.00042 -0.00012 0.00003 0.00008 -0.00006 -0.00001 0.00010 -0.00002 0.00003 -0.00006 0.00004 0.00002 0.00000 0.00026 0.00030 0.00044 0.00075 0.00079 0.00093 0.00048 0.00056 -0.00005 0.00003 -0.00110 -0.00137 -0.00102 -0.00096 -0.00123 -0.00089 -0.00131 -0.00158 -0.00124 -0.00139 -0.00145 -0.00168 -0.00166 -0.00173 -0.00195 -0.00141 -0.00148 -0.00170 0.00233 0.00239 0.00231 0.00271 0.00277 0.00268 0.00235 0.00241 0.00232 0.00117 0.00160 0.00120 0.00141 0.00184 0.00144 0.00130 0.00173 0.00133 -0.00006 -0.00008 -0.00001 -0.00004 -0.00006 0.00001 -0.00010 -0.00012 -0.00005 -0.00068 -0.00073 -0.00083 -0.00089 -0.00074 -0.00080 0.00119 0.00133 0.00115 0.00112 0.00126 0.00108 0.00106 0.00120 0.00102 0.00007 0.00001 0.00004 -0.00002 -0.00008 -0.00005 0.00006 0.00001 0.00003 0.00039 -0.00040 0.00003 0.00007 0.00018 0.00013 0.00019 -0.00007 -0.00003 -0.00002 0.00004 -0.00014 -0.00017 0.00004 0.00001 -0.00017 0.00007 -0.00002 0.00005 -0.00002 0.00004 -0.00002 0.00005 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00013 0.00021 0.00035 0.00031 0.00055 -0.00027 -0.00031 -0.00041 0.00009 -0.00013 -0.00027 0.00034 -0.00014 0.00011 -0.00019 -0.00003 -0.00020 0.00022 -0.00001 0.00023 0.00030 -0.00016 0.00000 -0.00002 0.00007 -0.00018 -0.00002 -0.00025 -0.00012 0.00027 -0.00003 0.00016 0.00005 -0.00017 -0.00008 0.00005 0.00022 -0.00008 -0.00001 -0.00025 0.00024 0.00012 -0.00009 0.00002 0.00003 0.00003 -0.00013 -0.00008 -0.00012 0.00013 -0.00002 0.00005 0.00004 0.00078 0.00078 0.00080 0.00162 0.00163 0.00165 0.00056 0.00072 -0.00039 -0.00023 -0.00220 -0.00258 -0.00247 -0.00174 -0.00212 -0.00201 -0.00290 -0.00329 -0.00318 0.00090 0.00077 0.00061 0.00043 0.00029 0.00014 0.00154 0.00140 0.00125 0.00109 0.00126 0.00122 0.00167 0.00184 0.00180 0.00059 0.00076 0.00072 0.00204 0.00196 0.00231 0.00212 0.00204 0.00239 0.00240 0.00232 0.00267 -0.00123 -0.00125 -0.00150 -0.00123 -0.00125 -0.00150 -0.00083 -0.00085 -0.00110 -0.00103 -0.00122 -0.00104 -0.00124 -0.00124 -0.00143 -0.00028 -0.00033 -0.00014 -0.00013 -0.00018 0.00001 -0.00019 -0.00024 -0.00005 0.00031 0.00047 0.00041 0.00030 0.00046 0.00040 0.00018 0.00034 0.00028 0.00020 -0.00103 0.00010 0.00027 0.00040 0.00003 0.00029 0.00000 0.00001 0.00017 0.00004 -0.00010 0.00009 0.00008 -0.00006 -0.00011 0.00010 0.00007 0.00005 -0.00001 0.00009 0.00001 0.00016 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00031 0.00005 0.00031 0.00063 0.00035 0.00058 -0.00044 -0.00027 -0.00056 0.00015 -0.00002 -0.00047 0.00049 -0.00001 -0.00012 -0.00042 0.00002 0.00013 0.00037 -0.00030 0.00025 0.00029 -0.00013 0.00005 -0.00038 0.00008 0.00008 0.00033 -0.00037 -0.00009 0.00020 -0.00021 0.00014 0.00005 -0.00008 -0.00019 -0.00001 0.00025 -0.00001 0.00005 0.00012 -0.00018 0.00000 -0.00006 0.00010 -0.00003 0.00002 -0.00003 -0.00009 -0.00009 0.00006 0.00001 0.00008 0.00004 0.00104 0.00108 0.00124 0.00237 0.00242 0.00258 0.00104 0.00128 -0.00044 -0.00020 -0.00330 -0.00395 -0.00349 -0.00270 -0.00336 -0.00290 -0.00422 -0.00487 -0.00441 -0.00048 -0.00069 -0.00106 -0.00123 -0.00144 -0.00182 0.00013 -0.00008 -0.00045 0.00342 0.00365 0.00352 0.00438 0.00461 0.00448 0.00294 0.00318 0.00304 0.00321 0.00356 0.00351 0.00353 0.00388 0.00383 0.00370 0.00405 0.00400 -0.00129 -0.00133 -0.00151 -0.00127 -0.00132 -0.00149 -0.00093 -0.00097 -0.00115 -0.00171 -0.00196 -0.00188 -0.00213 -0.00198 -0.00223 0.00091 0.00100 0.00101 0.00099 0.00108 0.00109 0.00087 0.00096 0.00097 0.00038 0.00048 0.00045 0.00028 0.00038 0.00035 0.00024 0.00034 0.00031 2.49196 2.94815 2.52211 2.93718 2.92021 2.91779 2.95654 2.08788 2.08363 2.91947 2.09647 2.09083 2.84632 2.08902 2.09724 2.08633 2.08485 2.08880 2.92301 2.09791 2.09428 2.06064 2.91698 2.09583 2.09531 2.09092 2.09116 2.08896 2.08508 2.24710 1.95017 1.77678 1.87311 1.85318 1.99518 1.97980 1.96601 1.85262 1.91420 1.94837 1.91270 1.95551 1.88045 1.99779 1.88914 1.88486 1.90403 1.92452 1.85813 1.80259 1.95190 1.94950 1.96098 1.94096 1.86019 1.91776 1.92986 1.93831 1.89973 1.89065 1.88652 1.95646 1.92365 1.92415 1.90089 1.89629 1.85958 1.96616 2.09316 2.22276 1.96996 1.90584 1.90350 1.91361 1.91347 1.85381 1.93750 1.93879 1.94514 1.87832 1.88049 1.88079 2.96014 0.85904 -1.24742 -0.22145 -2.32255 1.85418 3.09478 0.00005 -0.00216 -3.09690 0.34388 -1.72100 2.47935 2.35715 0.29228 -1.79056 -1.63933 2.57898 0.49615 3.14155 1.01414 -0.99096 1.18526 -0.94215 -2.94725 -1.10815 3.04763 1.04253 1.02515 3.12256 -1.06635 2.96193 -1.22384 0.87042 -1.02020 1.07722 -3.11170 -0.35170 -2.46419 1.73575 1.71416 -0.39833 -2.48157 -2.48263 1.68806 -0.39518 -3.05696 -0.93661 1.11138 -0.93771 1.18264 -3.05255 1.09705 -3.06578 -1.01779 0.22460 -2.96808 2.33092 -0.86176 -1.86872 1.22178 -3.12340 1.02666 -0.99212 1.02642 -1.10670 -3.12549 -0.99259 -3.12571 1.13868 1.04474 -1.04458 3.14105 -3.10969 1.08417 -1.01338 -1.08092 3.11294 1.01539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000037 0.009937 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.282076e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 2 3 9 4 5 7 6 12 13 8 14 15 9 16 17 18 19 20 10 21 22 23 11 24 25 26 27 28 1.3186 1.5606 1.3346 1.5541 1.5451 1.544 1.5644 1.1049 1.1026 1.5448 1.1094 1.1065 1.5062 1.1054 1.1098 1.1041 1.1032 1.1053 1.5468 1.1102 1.1082 1.0904 1.5435 1.109 1.1088 1.1064 1.1066 1.1054 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 9 9 16 3 3 3 18 18 19 5 5 5 10 10 21 2 2 6 8 8 8 11 11 24 10 10 10 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 9 4 5 7 5 7 7 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 6 23 23 11 24 25 24 25 25 26 27 28 27 28 28 119.4838 128.7468 111.7187 101.7657 107.3016 106.146 114.3405 113.4498 112.6759 106.1386 109.6765 111.6602 109.5615 112.0435 107.7487 114.489 108.2382 107.9871 109.0718 110.2845 106.4484 103.264 111.8428 111.6951 112.3777 111.2039 106.5766 109.8602 110.5938 111.0625 108.8347 108.3382 108.0816 112.0941 110.2213 110.2564 108.914 108.6352 106.5467 112.6496 119.9224 127.3653 112.8706 109.2 109.0567 109.6434 109.6328 106.217 111.0159 111.0893 111.4448 107.6188 107.7397 107.7591 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 1 1 1 9 9 9 1 1 3 3 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 21 21 21 22 22 22 8 8 8 24 24 24 25 25 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 5 7 4 5 7 6 23 6 23 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 9 16 17 10 21 22 10 21 22 10 21 22 2 23 2 23 2 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 169.5442 49.1573 -71.5431 -12.8239 -133.2108 106.0889 177.2581 -0.0708 -0.0987 -177.4275 19.8916 -98.3794 142.2565 135.2096 16.9387 -102.4254 -93.685 148.044 28.68 180.0251 58.1453 -56.7167 67.981 -53.8988 -168.7609 -63.4996 174.6206 59.7586 58.5406 178.7003 -61.2993 169.455 -70.3852 49.6151 -58.6216 61.5382 -178.4615 -20.335 -141.3917 99.2501 98.0121 -23.0446 -142.4029 -142.4563 96.487 -22.8713 -175.0771 -53.5875 63.7641 -53.6538 67.8359 -174.8126 62.9096 -175.6008 -58.2492 12.9664 -169.9466 133.6597 -49.2534 -106.9562 70.1307 -179.0098 58.7664 -56.9021 58.753 -63.4708 -179.1394 -56.9214 -179.1453 65.1862 59.8375 -59.8777 179.9427 -178.1879 62.0968 -58.0827 -61.9457 178.3391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.270745 0.000000 2.419125 1.481881 0.000000 3.529445 2.307920 1.534020 0.000000 2.871829 2.453348 1.521579 2.545988 0.000000 3.507844 2.286276 2.429428 1.524907 3.712142 0.000000 3.076448 2.424859 1.524891 2.555556 2.537552 3.223645 0.000000 4.366655 3.811036 2.517442 3.041727 1.526881 4.502636 3.106748 0.000000 2.256346 1.303174 2.346861 2.344384 3.507522 1.486063 3.223273 4.712555 0.000000 5.269790 4.971033 3.874186 4.453449 2.520552 5.885216 4.477486 1.528377 5.952779 0.000000 6.697501 6.288766 5.037003 5.389518 3.874193 6.898822 5.433783 2.520043 7.193029 1.520341 0.000000 3.923086 2.819264 2.181541 1.098203 2.600153 2.139525 3.468007 2.983187 2.832831 4.171312 5.102192 0.000000 4.456104 3.253837 2.208835 1.094864 3.123812 2.184649 2.696153 3.130603 3.282686 4.597186 5.256591 1.766632 0.000000 2.972503 2.631749 2.163542 2.800334 1.098387 3.817476 3.479631 2.155137 3.511575 2.748777 4.167168 2.459143 3.565840 0.000000 2.700078 2.758202 2.162904 3.493514 1.097754 4.489453 2.742434 2.157612 4.001613 2.729790 4.141588 3.657391 4.066869 1.754114 0.000000 4.276430 3.126900 3.345039 2.188422 4.427992 1.092404 4.281997 5.141545 2.135116 6.435104 7.401216 2.337449 2.754412 4.311754 5.286818 0.000000 4.040230 2.883707 2.948750 2.191759 4.395806 1.093904 3.230456 5.079395 2.114024 6.549348 7.471046 3.033726 2.427287 4.698031 5.088965 1.784164 0.000000 2.940236 2.756779 2.176695 3.507464 2.749645 4.115907 1.095992 3.434980 3.781236 4.564726 5.591722 4.313933 3.753946 3.722256 2.497678 5.180889 4.155115 0.000000 4.110128 3.392909 2.182596 2.841886 2.885658 3.774906 1.094348 2.879673 4.103817 4.258632 4.937201 3.695351 2.569408 3.904551 3.193344 4.759181 3.703761 1.772481 0.000000 3.331476 2.615678 2.181568 2.822773 3.489546 2.989108 1.096513 4.125502 3.043748 5.543437 6.468626 3.877189 2.910875 4.310556 3.722264 4.069713 2.661655 1.760949 1.761064 0.000000 4.876752 4.088063 2.775299 2.696729 2.170734 4.213243 3.519617 1.095863 4.726723 2.149572 2.744119 2.436606 2.604432 2.510436 3.072392 4.683008 4.814068 4.114332 3.196851 4.388895 0.000000 4.709605 4.159113 2.756459 3.392056 2.167627 4.812192 2.762092 1.095402 5.088102 2.143407 2.719464 3.632451 3.230629 3.068824 2.523742 5.578867 5.172494 3.026617 2.232495 3.782063 1.763482 0.000000 2.607682 2.121564 3.391608 3.399493 4.454400 2.301720 4.168634 5.742868 1.093294 6.911289 8.204097 3.780837 4.317598 4.339022 4.831008 2.619765 2.748614 4.597833 5.107564 3.858756 5.777014 6.143807 0.000000 5.343683 5.077902 4.181818 4.613626 2.764834 5.964011 5.082465 2.162386 5.970479 1.096207 2.146846 4.094162 4.914651 2.537549 3.070082 6.366541 6.766888 5.221300 5.013080 6.105222 2.493874 3.055158 6.853697 0.000000 5.165195 5.114394 4.155197 5.043760 2.745046 6.389424 4.580037 2.163240 6.241807 1.096273 2.144873 4.893777 5.271846 3.071132 2.495555 7.040776 7.016310 4.400960 4.457656 5.673941 3.060496 2.501433 7.144556 1.765017 0.000000 6.936804 6.522430 5.183318 5.623188 4.189451 7.129637 5.266302 2.783219 7.463432 2.168885 1.094772 5.535861 5.350119 4.723443 4.356784 7.737035 7.560121 5.366420 4.617232 6.276547 3.113474 2.528562 8.506184 3.065831 2.500616 0.000000 7.072139 6.493799 5.204215 5.237412 4.202499 6.747988 5.709938 2.781191 7.236665 2.168495 1.094593 4.838339 4.994411 4.393950 4.711874 7.124593 7.326700 6.060416 5.156505 6.669925 2.552773 3.078084 8.262196 2.504085 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3.540942 1.506164 3.305398 4.850845 0.000000 5.285864 5.059778 3.962747 4.598143 2.564461 6.009277 4.596607 1.546759 6.035377 0.000000 6.736217 6.435741 5.172132 5.622763 3.947476 7.134709 5.579577 2.575011 7.359437 1.543518 0.000000 4.140329 2.986168 2.189157 1.104858 2.613610 2.196680 3.470449 3.091832 2.975948 4.207966 5.217383 0.000000 4.537788 3.325053 2.212710 1.102602 3.225211 2.226600 2.672657 3.415182 3.312003 4.860503 5.630099 1.783022 0.000000 3.102450 2.688120 2.165866 2.787904 1.109383 3.765399 3.509515 2.176511 3.508673 2.750963 4.208100 2.419054 3.606189 0.000000 2.533802 2.670850 2.160435 3.524663 1.106476 4.476747 2.790594 2.189967 3.925016 2.842098 4.266412 3.657787 4.157334 1.774869 0.000000 4.434824 3.202876 3.387087 2.226218 4.426769 1.105421 4.416168 5.306601 2.181332 6.486242 7.583102 2.381702 2.836168 4.187236 5.220323 0.000000 4.253111 3.032281 3.095005 2.227708 4.534830 1.109844 3.493211 5.358999 2.170135 6.774956 7.804417 3.057059 2.422930 4.721249 5.199530 1.775877 0.000000 2.764226 2.690312 2.182037 3.530097 2.809482 4.175019 1.104092 3.509246 3.748886 4.748909 5.793916 4.324798 3.752062 3.787008 2.574459 5.235237 4.344804 0.000000 4.070015 3.465157 2.190733 2.935291 2.843420 4.011670 1.103200 2.839643 4.239576 4.296045 5.010417 3.691851 2.659269 3.861109 3.181792 4.988684 4.088057 1.795141 0.000000 3.439475 2.732728 2.198263 2.782659 3.531617 3.117635 1.105310 4.163621 3.173974 5.648733 6.593849 3.836343 2.728748 4.344515 3.792925 4.208953 2.908014 1.791269 1.787647 0.000000 4.975113 4.243579 2.814827 2.878296 2.191931 4.427223 3.465392 1.110173 4.910194 2.176737 2.803319 2.573387 2.849318 2.570862 3.108763 4.898129 5.046926 4.100658 3.038106 4.303823 0.000000 4.667990 4.287823 2.892262 3.692012 2.190899 5.139184 2.861966 1.108198 5.285398 2.171643 2.783690 3.822724 3.646608 3.098407 2.523538 5.886697 5.612389 3.108729 2.271943 3.882434 1.778019 0.000000 2.705087 2.102872 3.430034 3.471796 4.465704 2.334758 4.226811 5.856105 1.090441 6.959750 8.338644 3.956975 4.353601 4.333361 4.703821 2.709489 2.795316 4.515022 5.224359 3.992063 5.963590 6.299877 0.000000 5.399278 5.133203 4.214852 4.652233 2.793539 5.959484 5.154931 2.179618 5.980311 1.109044 2.182508 4.035233 5.062189 2.518606 3.188501 6.267109 6.843933 5.376471 5.000604 6.154645 2.525143 3.087396 6.842813 0.000000 5.094646 5.149547 4.252649 5.183693 2.776351 6.490668 4.760973 2.177557 6.272253 1.108773 2.182170 4.915529 5.543824 3.035166 2.600739 7.051215 7.257609 4.653339 4.572933 5.858122 3.090158 2.529429 7.116038 1.773752 0.000000 6.941925 6.688434 5.356804 5.931105 4.269986 7.461573 5.451923 2.842134 7.679699 2.198093 1.106448 5.714187 5.811653 4.774541 4.468000 8.030566 8.013680 5.587670 4.748704 6.452606 3.171436 2.597067 8.680641 3.108846 2.547963 0.000000 7.170842 6.676268 5.326690 5.469121 4.281800 7.001060 5.801053 2.843625 7.441879 2.199112 1.106567 4.971649 5.350000 4.462759 4.837069 7.346756 7.638024 6.206738 5.163691 6.724238 2.618989 3.145812 8.457097 2.550402 3.109289 1.786029 0.000000 7.453448 7.260570 6.102637 6.584853 4.761940 8.060580 6.576357 3.538185 8.208086 2.202720 1.105408 6.096436 6.665044 4.878525 4.961493 8.455590 8.790258 6.707141 6.059609 7.616841 3.817567 3.801231 9.142280 2.529403 2.529589 1.786471 1.786788 0.000000 2.0242299 0.5426596 0.5006854 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4792 LenP2D= 16581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.082345951747 -482.182380370275 -0.100034418527 -482.145680925278 0.036699444996 -481.873067580840 0.272613344438 -481.873040807229 0.000026773611 -482.134764911790 -0.261724104561 -482.271477782517 -0.136712870726 -482.391201812366 -0.119724029849 -482.331584593669 0.059617218697 -482.413026309310 -0.081441715641 -482.416581023402 -0.003554714092 -482.416719610370 -0.000138586969 -482.416724316096 -0.000004705726 -482.416726951390 -0.000002635294 -482.416726967533 -0.000000016143 -482.416726968246 -0.000000000713 -482.416726968284 -0.000000000038 -482.416726968278 0.000000000006 -482.416726968 18 4.808478198060e+02 -2.441460429384e+03 8.188683694216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03955062e-01 -1.49235415e+00 -2.02862070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013266561 0.065815944 -0.005116611 -0.020325728 0.006412948 0.010640632 0.013223871 -0.010947395 -0.001026254 0.007980648 -0.014831771 -0.002214572 0.004399607 0.001778087 -0.002345025 -0.012438902 -0.005058976 0.005282381 -0.000521411 0.000930186 -0.010208941 0.002695080 0.006945172 0.003489269 -0.024398304 -0.032303836 0.009648438 0.000428457 -0.003159399 -0.001742584 0.005966222 0.000898399 0.001626231 0.004308946 0.001525736 0.003527678 0.003530807 -0.002476238 -0.003762040 -0.002418163 -0.000817373 0.006087145 -0.001531508 0.004925956 -0.002357237 -0.002735931 -0.008821327 0.002511016 -0.003884279 -0.009464881 -0.006904111 0.000963934 0.005595184 0.000101454 0.004848721 -0.003108389 -0.000767832 -0.005697151 -0.002612332 -0.000947303 -0.000816831 -0.007576392 0.002124548 0.000582240 -0.001105891 -0.007797842 0.005727061 0.005090790 -0.002494237 -0.001755400 0.001956413 0.007666058 -0.001095547 0.007679396 -0.001448943 0.001460973 -0.001114732 -0.007114302 0.000541751 -0.007340098 0.001841850 0.007694274 0.001184819 0.001701136 0.065815944 0.010272495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.432877811440 -482.432930184645 -0.000052373206 -482.432928888005 0.000001296640 -482.432961438799 -0.000032550794 -482.432960057138 0.000001381662 -482.432961628648 -0.000001571511 -482.432961634503 -0.000000005855 -482.432961643847 -0.000000009344 -482.432961644425 -0.000000000578 -482.432961644470 -0.000000000045 -482.432961644474 -0.000000000004 -482.432961644 11 4.799567544152e+02 -2.412891119706e+03 8.052157416762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.730492 -14.104428 -9.951548 -9.929216 -9.918026 -9.909834 -9.893082 -9.891245 -9.891057 -9.889977 -9.881655 -0.985772 -0.810827 -0.736386 -0.702312 -0.678410 -0.642985 -0.610093 -0.571557 -0.543872 -0.513943 -0.476355 -0.438913 -0.436697 -0.419467 -0.411354 -0.387627 -0.378297 -0.369315 -0.367169 -0.353742 -0.340238 -0.339802 -0.333952 -0.324530 -0.307361 -0.299843 -0.289829 -0.288015 -0.276486 -0.275323 -0.182761 -0.174217 -0.048034 0.070067 0.073160 0.084944 0.092900 0.099693 0.106184 0.107374 0.115140 0.126414 0.130988 0.144950 0.149490 0.151296 0.162503 0.169853 0.172518 0.178237 0.187053 0.189364 0.194211 0.201788 0.209387 0.216345 0.222710 0.230036 0.248721 0.249037 0.259479 0.271833 0.275685 0.286029 0.291725 0.299672 0.322077 0.331018 0.335298 0.340639 0.351248 0.362117 0.368010 0.382816 0.410042 0.423831 0.429873 0.436634 0.467145 0.478032 0.484511 0.490053 0.505571 0.532909 0.542984 0.584696 0.597015 0.619081 0.631745 0.694984 0.733525 0.758817 0.809060 0.844390 0.864759 0.879141 0.908197 0.929401 0.934324 0.961969 0.977942 0.998562 1.021068 1.040283 1.059217 1.062667 1.086600 1.107445 1.122607 1.146887 1.150675 1.165877 1.184001 1.188464 1.218613 1.231228 1.294646 1.319518 1.405316 1.413540 1.497231 1.725644 22.438260 22.509250 22.556403 22.591728 22.622606 22.653145 22.662849 22.676552 22.694953 31.419375 41.572079 29.119114 22.046252 15.959248 15.955448 15.957825 15.956980 15.958171 15.956586 15.958801 15.955772 15.957660 2.368751 1.897847 1.453430 1.444554 1.720110 1.393361 1.422626 1.400159 1.424455 1.285797 1.523671 1.537410 1.039187 0.901450 1.267662 1.205836 1.152194 1.288379 1.107427 1.596649 1.147299 1.327337 1.220406 1.289981 1.156330 1.272890 1.252821 1.270314 1.102629 1.403807 2.332786 1.988965 2.033598 1.464810 1.262654 1.072492 1.415510 1.354245 1.189774 1.104302 1.128617 1.205203 1.152582 1.210801 1.211486 1.763991 1.215470 1.077187 1.239926 0.937114 1.165953 1.229902 1.249131 1.237372 1.417352 1.446158 1.493212 1.379562 1.328522 1.204714 1.528686 1.424667 1.282563 1.354357 1.214684 1.432147 1.486196 1.527899 1.583666 1.350532 1.749279 2.061430 1.803663 1.986600 2.709761 1.951313 2.208515 1.711056 2.440924 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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 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|28 H 1S|2S 1.13271 0.85896 0.97630 0.96100 1.30938 0.82116 1.16697 0.48290 0.20792 0.44490 1.15954 0.83068 0.87379 0.64053 1.01918 0.95056 0.99826 0.15536 0.02747 0.30876 1.17451 0.81381 0.73917 0.51066 0.81052 0.82632 0.87514 -0.03716 -0.05998 -0.03372 1.17428 0.81421 0.72296 0.66057 0.85898 0.88345 0.92419 0.11403 0.14974 0.22969 1.17428 0.81415 0.72355 0.64540 0.84673 0.91572 0.90371 0.04198 0.19812 0.19045 1.17426 0.81429 0.72582 0.63480 0.86725 0.87895 0.92839 0.09920 0.10791 0.24157 1.17422 0.81428 0.72405 0.70955 0.92601 0.94001 0.85207 0.22395 0.25656 0.12615 1.17430 0.81423 0.72318 0.62084 0.85783 0.89459 0.90214 0.04712 0.16194 0.17146 1.17432 0.81437 0.75853 0.45500 0.87983 0.87226 0.84062 0.13543 0.07946 0.19202 1.17431 0.81428 0.72403 0.61164 0.85166 0.89948 0.89905 0.03984 0.16524 0.17362 1.17426 0.81436 0.72455 0.68603 0.88223 0.90525 0.91241 0.16489 0.21078 0.22422 0.51476 0.24987 0.51425 0.25498 0.51250 0.28670 0.50898 0.24430 0.51129 0.25890 0.50992 0.26301 0.50692 0.24275 0.51061 0.26841 0.51052 0.26824 0.51530 0.28522 0.51511 0.28384 0.50855 0.22120 0.51412 0.28871 0.51375 0.28282 0.51085 0.27832 0.51100 0.28041 0.51123 0.26997 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.362198 0.035874 0.380741 -0.532100 -0.454087 -0.472438 -0.746858 -0.367641 -0.201853 -0.353144 -0.698990 0.235364 0.230763 0.200798 0.246728 0.229814 0.227072 0.250333 0.220977 0.221234 0.199481 0.201058 0.270252 0.197169 0.203434 0.210823 0.208594 0.218799 0.00000 2.63707244e-01 -1.57449623e+00 -4.45254101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6703 -4.0020 -0.1132 4.0593 -66.3557 -75.5740 -67.2137 8.0353 -0.9156 -0.7918 3.3588 -5.8595 2.5007 8.0353 -0.9156 -0.7918 -47.0427 -12.4579 7.6153 2.8441 -6.9390 9.3907 -10.5398 1.7450 1.8171 -0.2780 -2393.9361 -533.8338 -340.2080 17.1124 -26.2938 21.9299 2.1453 -12.3672 3.9040 -510.2482 -453.4680 -135.8053 4.8132 -3.1822 -2.6756 0 -482.4329616 4.421E-9 8.38E-5 2.497174,-4.3564128,1.8592388,5.9740746,-0.6807101,-0.5886714 C01 [X(C9H17N1O1)] 0.2637072 -1.5744962 -0.0445254 @ 0.000045784 0.000323221 -0.000003860 0.000151548 -0.000430159 -0.000144675 -0.000284775 0.000180591 0.000121609 0.000064606 -0.000147552 -0.000000546 0.000098320 0.000079690 0.000030990 -0.000021546 0.000093943 -0.000018666 0.000063537 0.000054441 -0.000094971 0.000034527 0.000002232 -0.000004683 -0.000112384 -0.000091427 0.000099479 -0.000009583 -0.000011347 -0.000021637 0.000039028 0.000005984 0.000015391 0.000031384 0.000017161 -0.000002642 0.000002228 0.000035060 -0.000030226 -0.000032760 -0.000016054 0.000018290 0.000009533 -0.000024704 -0.000006477 -0.000005151 -0.000000381 0.000019652 -0.000007840 -0.000023618 -0.000000277 -0.000005079 -0.000035045 0.000000538 0.000032816 -0.000048260 0.000035121 -0.000031130 0.000020652 0.000005290 -0.000007458 -0.000012409 0.000012767 -0.000024725 -0.000018710 -0.000039959 -0.000005572 0.000041030 -0.000029817 -0.000010275 0.000009186 0.000026713 -0.000002744 0.000021217 0.000009007 -0.000005699 -0.000000637 -0.000017969 -0.000014683 -0.000025002 0.000006913 0.000008094 0.000000897 0.000014644 138.1024 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000128580 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5701.inp" -scrdir="/scratch/" chk=000128580-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 000128580 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000451 0.000091 0.054761 0.016997 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.427746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.2856536173 144 332 144 43 43 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 28 28 28 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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.318581 0.000000 2.489957 1.560639 0.000000 3.667497 2.416634 1.554145 0.000000 2.898826 2.501437 1.545096 2.604251 0.000000 3.654077 2.365972 2.492839 1.564379 3.759987 0.000000 3.066504 2.481885 1.544015 2.590209 2.571133 3.363932 0.000000 4.387548 3.925106 2.598586 3.236532 1.544827 4.702109 3.154523 0.000000 2.392194 1.334591 2.399629 2.407701 3.540942 1.506163 3.305399 4.850845 0.000000 5.285865 5.059777 3.962747 4.598143 2.564461 6.009277 4.596606 1.546759 6.035377 0.000000 6.736218 6.435741 5.172133 5.622763 3.947477 7.134709 5.579577 2.575011 7.359437 1.543518 0.000000 4.140329 2.986168 2.189157 1.104858 2.613610 2.196680 3.470450 3.091832 2.975948 4.207966 5.217384 0.000000 4.537788 3.325053 2.212710 1.102601 3.225210 2.226600 2.672657 3.415182 3.312003 4.860503 5.630099 1.783023 0.000000 3.102450 2.688120 2.165866 2.787904 1.109384 3.765399 3.509515 2.176511 3.508673 2.750964 4.208101 2.419053 3.606189 0.000000 2.533802 2.670850 2.160435 3.524663 1.106476 4.476747 2.790594 2.189966 3.925017 2.842098 4.266412 3.657787 4.157335 1.774869 0.000000 4.434825 3.202876 3.387087 2.226219 4.426769 1.105422 4.416169 5.306601 2.181331 6.486242 7.583102 2.381703 2.836169 4.187236 5.220324 0.000000 4.253111 3.032282 3.095005 2.227708 4.534830 1.109844 3.493211 5.358999 2.170134 6.774956 7.804417 3.057060 2.422930 4.721248 5.199530 1.775877 0.000000 2.764226 2.690311 2.182037 3.530097 2.809481 4.175019 1.104092 3.509246 3.748886 4.748908 5.793916 4.324799 3.752062 3.787007 2.574459 5.235237 4.344804 0.000000 4.070015 3.465157 2.190733 2.935290 2.843420 4.011670 1.103200 2.839644 4.239576 4.296045 5.010417 3.691852 2.659269 3.861109 3.181792 4.988684 4.088057 1.795141 0.000000 3.439475 2.732727 2.198263 2.782659 3.531616 3.117635 1.105310 4.163621 3.173974 5.648733 6.593848 3.836343 2.728748 4.344515 3.792925 4.208953 2.908014 1.791269 1.787647 0.000000 4.975113 4.243578 2.814827 2.878296 2.191931 4.427222 3.465392 1.110172 4.910194 2.176736 2.803319 2.573387 2.849318 2.570862 3.108763 4.898130 5.046926 4.100657 3.038106 4.303823 0.000000 4.667990 4.287823 2.892263 3.692011 2.190899 5.139183 2.861966 1.108198 5.285398 2.171642 2.783690 3.822724 3.646608 3.098407 2.523538 5.886697 5.612389 3.108728 2.271943 3.882433 1.778018 0.000000 2.705088 2.102872 3.430034 3.471797 4.465704 2.334758 4.226812 5.856105 1.090441 6.959750 8.338645 3.956975 4.353602 4.333361 4.703821 2.709490 2.795316 4.515021 5.224359 3.992063 5.963590 6.299877 0.000000 5.399278 5.133203 4.214852 4.652234 2.793539 5.959484 5.154931 2.179617 5.980311 1.109044 2.182509 4.035233 5.062189 2.518606 3.188501 6.267110 6.843933 5.376471 5.000604 6.154645 2.525143 3.087396 6.842813 0.000000 5.094646 5.149546 4.252649 5.183693 2.776352 6.490668 4.760972 2.177556 6.272253 1.108774 2.182170 4.915529 5.543823 3.035167 2.600739 7.051215 7.257609 4.653338 4.572933 5.858122 3.090158 2.529428 7.116038 1.773752 0.000000 6.941925 6.688434 5.356804 5.931105 4.269986 7.461573 5.451923 2.842134 7.679699 2.198093 1.106448 5.714187 5.811653 4.774541 4.468000 8.030567 8.013680 5.587669 4.748704 6.452605 3.171435 2.597067 8.680641 3.108846 2.547963 0.000000 7.170842 6.676268 5.326691 5.469121 4.281800 7.001060 5.801053 2.843625 7.441879 2.199112 1.106566 4.971650 5.350000 4.462759 4.837069 7.346757 7.638024 6.206738 5.163691 6.724238 2.618989 3.145812 8.457098 2.550402 3.109289 1.786029 0.000000 7.453448 7.260570 6.102638 6.584852 4.761940 8.060580 6.576357 3.538185 8.208086 2.202720 1.105408 6.096435 6.665044 4.878525 4.961492 8.455590 8.790258 6.707141 6.059610 7.616841 3.817567 3.801231 9.142280 2.529402 2.529589 1.786472 1.786787 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,6,5,4,9,3,2,1/CRV:8.3,11.1/rA:28O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s3;s5;s2s6;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0242297 0.5426596 0.5006854 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= 5050 NPrTT= 25035 LenC2= 4792 LenP2D= 16581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.111613397240 -482.194689558567 -0.083076161327 -482.121615334787 0.073074223781 -481.880851101580 0.240764233206 -481.880821003953 0.000030097627 -482.139485607412 -0.258664603459 -482.279055121918 -0.139569514507 -482.398044518269 -0.118989396351 -482.352546271902 0.045498246367 -482.428153546711 -0.075607274809 -482.432570562094 -0.004417015383 -482.432938204169 -0.000367642075 -482.432951220439 -0.000013016269 -482.432956644800 -0.000005424362 -482.432956744429 -0.000000099629 -482.432956750282 -0.000000005853 -482.432956750357 -0.000000000075 -482.432956750376 -0.000000000019 -482.432956750 18 4.799567666128e+02 -2.412891084441e+03 8.052157074610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034418. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 2.00D+02 8.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 7.09D+01 2.57D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 1.19D-01 5.38D-02. 83 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 3.80D-05 7.05D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 2.21D-09 4.07D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 9.07D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.907 -7.817 108.680 -5.920 1.660 87.648 183.174 -41.070 246.375 -16.424 12.609 144.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.400S Sun Jul 2 13:26:55 2017 -18.73049 -14.10442 -9.95155 -9.92921 -9.91802 -9.90984 -9.89308 -9.89125 -9.89106 -9.88999 -9.88166 -0.98577 -0.81083 -0.73639 -0.70231 -0.67841 -0.64299 -0.61009 -0.57156 -0.54387 -0.51394 -0.47636 -0.43891 -0.43669 -0.41947 -0.41135 -0.38763 -0.37830 -0.36931 -0.36717 -0.35374 -0.34024 -0.33980 -0.33395 -0.32453 -0.30736 -0.29984 -0.28983 -0.28802 -0.27649 -0.27532 -0.18276 -0.17421 -0.04804 0.07007 0.07316 0.08494 0.09290 0.09970 0.10619 0.10738 0.11514 0.12642 0.13099 0.14495 0.14949 0.15130 0.16250 0.16985 0.17252 0.17824 0.18705 0.18937 0.19421 0.20179 0.20938 0.21634 0.22271 0.23004 0.24872 0.24904 0.25948 0.27183 0.27569 0.28603 0.29173 0.29967 0.32207 0.33102 0.33531 0.34064 0.35125 0.36212 0.36802 0.38282 0.41005 0.42384 0.42987 0.43664 0.46714 0.47803 0.48451 0.49005 0.50557 0.53291 0.54297 0.58470 0.59703 0.61909 0.63176 0.69498 0.73350 0.75880 0.80906 0.84437 0.86477 0.87914 0.90821 0.92940 0.93432 0.96197 0.97794 0.99857 1.02108 1.04028 1.05923 1.06267 1.08660 1.10745 1.12261 1.14689 1.15067 1.16588 1.18400 1.18846 1.21862 1.23123 1.29464 1.31952 1.40531 1.41355 1.49724 1.72564 22.43826 22.50925 22.55640 22.59173 22.62260 22.65314 22.66285 22.67655 22.69495 31.41938 41.57208 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.362199 0.035893 0.380558 -0.532000 -0.454111 -0.472370 -0.746760 -0.367543 -0.201883 -0.353167 -0.698967 0.235355 0.230754 0.200795 0.246717 0.229797 0.227049 0.250319 0.220972 0.221239 0.199459 0.201027 0.270261 0.197172 0.203428 0.210820 0.208589 0.218798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.362199 0.035893 0.380558 -0.065891 -0.006600 -0.015523 -0.054230 0.032943 0.068378 0.047433 -0.060760 0.00000 -2.50491704e-01 -1.56843864e+00 1.65715858e-01 1.24906941e+02 -7.81703610e+00 1.08680267e+02 -5.92043671e+00 1.66010876e+00 8.76480473e+01 -17.3490 -11.8535 -0.0003 0.0006 0.0008 4.7809 46.2740 50.7626 83.8206 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 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