Gaussian 09 GINC-KIMIK2072 CBGUSER 000070906 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3651.inp" -scrdir="/scratch/" chk=000070906.chk nprocshared=4 mem=3GB #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 000070906 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 6 14 3 4 5 7 10 11 8 12 13 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.4735 1.4507 1.0187 1.549 1.549 1.5399 1.5246 1.0966 1.0973 1.5254 1.0948 1.1002 1.0963 1.0972 1.0957 1.5148 1.0936 1.0923 1.094 1.0938 1.0953 1.0932 1.0956 1.0933 1.0955 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 4 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 15 15 16 1 1 1 9 9 18 3 3 3 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 14 14 3 4 5 4 5 5 7 10 11 10 11 11 8 12 13 12 13 13 15 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.3373 110.5846 110.302 107.0758 108.8085 107.5804 113.5946 110.7069 108.8787 115.3182 110.2377 109.1803 106.8897 108.6093 106.2009 115.3953 113.8359 106.8954 110.0468 106.1807 103.4181 112.4882 109.9311 113.2665 106.8832 108.1198 105.7437 111.4834 112.6293 113.322 105.6452 104.7427 108.4426 112.0212 111.6136 109.6661 108.619 107.4002 107.3229 112.0412 109.4366 112.0685 106.9373 108.863 107.2544 111.2674 111.182 110.4553 108.1359 107.8278 107.8334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 14 14 14 2 2 2 14 14 14 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 6 6 6 6 6 6 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 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 3 4 5 3 4 5 9 18 19 9 18 19 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 178.5847 -58.2563 59.5498 -59.1068 64.0522 -178.1418 179.4544 -61.9872 61.5828 56.9799 175.5383 -60.8917 -56.9888 64.14 -179.5591 -177.1351 -56.0063 60.2945 60.006 -178.8652 -62.5644 -63.0191 65.6318 179.168 56.1417 -175.2074 -61.6712 -180.0 -51.349 62.1872 44.8212 163.7983 -78.162 -71.8624 47.1147 165.1544 162.5818 -78.4412 39.5985 60.476 -61.5762 179.6265 -62.4506 175.4972 56.6999 -176.6496 61.2982 -57.499 -60.5065 -178.9411 62.2121 168.9953 50.5607 -68.2861 57.7053 -60.7293 -179.5761 -60.7307 59.8701 179.5454 176.6109 -62.7883 56.8871 62.1921 -177.2072 -57.5318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 4278 NPrTT= 20749 LenC2= 4197 LenP2D= 14757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.47D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00270 0.00350 0.00414 0.00489 0.00559 0.00647 0.00730 0.01895 0.03225 0.03569 0.04591 0.04688 0.04793 0.04911 0.05302 0.05409 0.05445 0.05526 0.05564 0.05584 0.05666 0.05683 0.05704 0.05758 0.06554 0.08431 0.08864 0.09084 0.12454 0.12494 0.12650 0.12704 0.14973 0.15575 0.15666 0.15954 0.16000 0.16000 0.16000 0.16000 0.16008 0.16019 0.16041 0.16064 0.16138 0.16339 0.21851 0.22316 0.23291 0.25204 0.27335 0.28584 0.29788 0.29961 0.30432 0.32774 0.33526 0.33941 0.33995 0.34088 0.34121 0.34153 0.34180 0.34185 0.34197 0.34226 0.34281 0.34367 0.34413 0.34444 0.34537 0.34566 0.34686 0.35295 0.35558 0.39714 0.44550 RFO step: Lambda=-1.42274924D-07. 1 2 3 0.00136570 0.00000141 0.00000000 0.00000098 0.00000036 0.00000036 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 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 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 2.82788 2.79513 1.94833 2.95104 2.97298 2.92988 2.91748 2.09762 2.09521 2.91712 2.09582 2.09607 2.08406 2.08954 2.08942 2.91012 2.08983 2.11437 2.08650 2.08793 2.09013 2.08811 2.08918 2.09234 2.09311 2.08652 2.08872 2.07574 1.92927 1.93131 1.86252 1.97377 1.90845 1.91317 1.92205 1.88398 2.00749 1.89279 1.88913 1.89705 1.91749 1.85368 2.01812 1.88971 1.88956 1.89912 1.91003 1.84999 1.93103 1.92336 1.94673 1.89725 1.88849 1.87530 1.92203 1.89326 1.98066 1.90383 1.90163 1.86032 1.92276 1.94920 1.93344 1.88405 1.89576 1.87680 1.95671 1.93003 1.94542 1.87466 1.88196 1.87136 1.93963 1.92480 1.93629 1.88398 1.87903 1.89846 -3.12779 -1.02288 1.07688 -0.86573 1.23918 -2.94425 -3.11793 -1.03559 1.02830 0.90413 2.98647 -1.23282 -1.12301 1.00468 3.00865 3.01690 -1.13859 0.86538 0.94664 3.07434 -1.20488 -0.99710 1.13826 3.13653 1.07875 -3.06908 -1.07080 -3.11076 -0.97540 1.02287 0.83598 2.93469 -1.26713 -1.20528 0.89343 2.97480 2.98984 -1.19464 0.88673 0.90255 -1.19102 3.00056 -1.22285 2.96677 0.87517 3.03889 0.94533 -1.14628 -1.11546 3.07614 0.99616 3.03738 0.94580 -1.13419 1.02327 -1.06831 3.13489 -1.07340 1.01522 3.11981 3.13390 -1.06066 1.04393 1.10949 -3.08508 -0.98049 -0.00002 -0.00012 -0.00001 -0.00011 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00015 -0.00001 0.00002 -0.00015 -0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00006 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00013 -0.00002 -0.00003 0.00004 0.00005 -0.00012 0.00006 -0.00007 0.00007 -0.00006 0.00008 -0.00004 0.00003 0.00007 0.00006 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00004 0.00001 -0.00006 0.00001 -0.00003 -0.00002 0.00010 0.00004 -0.00007 -0.00011 0.00006 0.00007 0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00005 0.00000 0.00001 -0.00003 -0.00022 -0.00018 -0.00009 -0.00050 -0.00046 -0.00037 0.00014 0.00010 0.00028 0.00041 0.00036 0.00054 -0.00029 -0.00018 -0.00015 -0.00028 -0.00017 -0.00013 -0.00032 -0.00021 -0.00017 0.00062 0.00071 0.00066 0.00061 0.00070 0.00065 0.00054 0.00063 0.00058 -0.00037 -0.00040 -0.00041 -0.00030 -0.00033 -0.00034 -0.00033 -0.00037 -0.00037 0.00073 0.00068 0.00071 0.00063 0.00058 0.00061 0.00057 0.00052 0.00055 -0.00009 -0.00003 -0.00002 -0.00021 -0.00015 -0.00014 -0.00009 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 -0.00011 -0.00006 -0.00011 -0.00008 -0.00004 -0.00008 -0.00020 -0.00047 -0.00009 -0.00015 0.00011 0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00004 -0.00005 0.00005 -0.00007 0.00004 0.00015 0.00007 0.00014 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00019 0.00028 0.00045 0.00010 -0.00010 -0.00020 0.00015 -0.00001 0.00005 0.00005 0.00021 -0.00007 -0.00008 -0.00019 0.00008 0.00016 -0.00013 0.00022 -0.00009 -0.00014 -0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00003 0.00015 0.00011 0.00016 -0.00011 -0.00017 -0.00016 0.00014 -0.00013 -0.00004 -0.00014 0.00012 0.00005 0.00009 -0.00010 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00007 0.00003 0.00000 -0.00073 -0.00053 -0.00067 0.00040 0.00060 0.00046 -0.00157 -0.00155 -0.00158 -0.00263 -0.00260 -0.00264 -0.00134 -0.00124 -0.00108 -0.00138 -0.00128 -0.00111 -0.00153 -0.00143 -0.00126 -0.00061 -0.00071 -0.00071 -0.00044 -0.00054 -0.00054 -0.00033 -0.00043 -0.00043 0.00083 0.00076 0.00082 0.00083 0.00076 0.00082 0.00062 0.00056 0.00061 0.00065 0.00081 0.00086 0.00039 0.00056 0.00061 0.00044 0.00061 0.00066 -0.00014 -0.00008 -0.00005 -0.00002 0.00004 0.00008 0.00015 0.00021 0.00025 0.00009 0.00016 0.00014 -0.00007 0.00000 -0.00002 0.00028 0.00035 0.00033 -0.00005 -0.00048 -0.00007 -0.00030 0.00004 -0.00001 -0.00005 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00002 0.00014 0.00004 0.00011 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00020 0.00019 0.00032 0.00008 -0.00012 -0.00016 0.00020 -0.00013 0.00012 -0.00002 0.00028 -0.00014 0.00000 -0.00022 0.00011 0.00023 -0.00007 0.00022 -0.00009 -0.00021 -0.00011 -0.00003 0.00002 0.00004 -0.00008 0.00004 0.00000 0.00013 0.00022 0.00020 -0.00019 -0.00028 -0.00010 0.00021 -0.00011 -0.00010 -0.00015 0.00009 0.00005 0.00006 -0.00013 0.00006 -0.00005 0.00006 0.00000 -0.00003 0.00007 -0.00011 0.00007 0.00004 -0.00003 -0.00095 -0.00072 -0.00076 -0.00010 0.00014 0.00009 -0.00143 -0.00145 -0.00130 -0.00222 -0.00224 -0.00210 -0.00163 -0.00143 -0.00122 -0.00165 -0.00145 -0.00124 -0.00184 -0.00164 -0.00143 0.00001 0.00000 -0.00005 0.00017 0.00016 0.00011 0.00021 0.00019 0.00015 0.00047 0.00036 0.00041 0.00053 0.00043 0.00048 0.00029 0.00019 0.00023 0.00138 0.00149 0.00157 0.00102 0.00113 0.00121 0.00101 0.00112 0.00120 -0.00023 -0.00011 -0.00007 -0.00023 -0.00011 -0.00007 0.00006 0.00018 0.00022 0.00005 0.00016 0.00010 -0.00017 -0.00007 -0.00013 0.00020 0.00031 0.00025 2.82784 2.79465 1.94826 2.95074 2.97302 2.92988 2.91742 2.09756 2.09522 2.91717 2.09581 2.09608 2.08411 2.08949 2.08943 2.91026 2.08988 2.11448 2.08645 2.08794 2.09013 2.08810 2.08919 2.09230 2.09310 2.08652 2.08870 2.07593 1.92946 1.93163 1.86260 1.97365 1.90829 1.91338 1.92192 1.88410 2.00748 1.89307 1.88899 1.89705 1.91727 1.85379 2.01835 1.88964 1.88978 1.89903 1.90982 1.84988 1.93100 1.92338 1.94677 1.89717 1.88853 1.87530 1.92216 1.89348 1.98086 1.90365 1.90135 1.86022 1.92297 1.94910 1.93334 1.88391 1.89586 1.87685 1.95677 1.92990 1.94548 1.87461 1.88202 1.87136 1.93961 1.92486 1.93617 1.88405 1.87907 1.89844 -3.12874 -1.02359 1.07612 -0.86583 1.23931 -2.94416 -3.11936 -1.03704 1.02700 0.90190 2.98423 -1.23492 -1.12464 1.00326 3.00743 3.01525 -1.14004 0.86413 0.94480 3.07270 -1.20631 -0.99709 1.13826 3.13648 1.07893 -3.06891 -1.07069 -3.11055 -0.97521 1.02302 0.83645 2.93505 -1.26672 -1.20474 0.89386 2.97527 2.99013 -1.19445 0.88696 0.90392 -1.18953 3.00213 -1.22182 2.96791 0.87638 3.03991 0.94645 -1.14508 -1.11569 3.07603 0.99609 3.03715 0.94569 -1.13425 1.02333 -1.06813 3.13511 -1.07334 1.01539 3.11991 3.13373 -1.06073 1.04380 1.10969 -3.08477 -0.98024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.005812 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.190725e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 6 14 3 4 5 7 10 11 8 12 13 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.4965 1.4791 1.031 1.5616 1.5732 1.5504 1.5439 1.11 1.1087 1.5437 1.1091 1.1092 1.1028 1.1057 1.1057 1.54 1.1059 1.1189 1.1041 1.1049 1.106 1.105 1.1055 1.1072 1.1076 1.1041 1.1053 -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|-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 2 2 6 1 1 1 3 3 4 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 15 15 16 1 1 1 9 9 18 3 3 3 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 14 14 3 4 5 4 5 5 7 10 11 10 11 11 8 12 13 12 13 13 15 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.9311 110.5389 110.6562 106.7146 113.0889 109.3462 109.6167 110.1254 107.9442 115.0208 108.4488 108.2391 108.6929 109.8642 106.2081 115.6299 108.2723 108.2636 108.8115 109.4366 105.9967 110.6396 110.2003 111.5393 108.7045 108.2023 107.4466 110.1241 108.4758 113.4834 109.0816 108.9552 106.5884 110.1658 111.681 110.778 107.9483 108.6192 107.5329 112.1115 110.5825 111.4641 107.4103 107.8282 107.2212 111.1328 110.2827 110.9411 107.9443 107.6604 108.774 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 14 14 14 2 2 2 14 14 14 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 2 2 2 2 2 2 6 6 6 6 6 6 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 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 3 4 5 3 4 5 9 18 19 9 18 19 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -179.2089 -58.6066 61.7008 -49.6026 70.9997 -168.6929 -178.6444 -59.3352 58.9173 51.8026 171.1119 -70.6356 -64.3439 57.5642 172.383 172.8556 -65.2363 49.5825 54.2387 176.1468 -69.0344 -57.1294 65.2176 179.7102 61.8079 -175.845 -61.3525 -178.2334 -55.8863 58.6062 47.8982 168.1452 -72.6011 -69.0573 51.1897 170.4433 171.3051 -68.4479 50.8057 51.7121 -68.2403 171.9195 -70.064 169.9837 50.1434 174.1156 54.1633 -65.677 -63.9112 176.2501 57.0757 174.0289 54.1903 -64.9841 58.629 -61.2097 179.616 -61.501 58.168 178.7522 179.5594 -60.7716 59.8126 63.5689 -176.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473534 0.000000 2.431300 1.549016 0.000000 2.458180 1.549039 2.592262 0.000000 2.431746 1.539915 2.541192 2.512871 0.000000 1.450708 2.400361 3.739984 2.835116 2.819369 0.000000 2.950368 2.596907 1.524643 3.972497 3.086634 4.297361 0.000000 3.045246 2.598629 3.115249 1.525352 3.916037 3.542723 4.530821 0.000000 2.451262 3.758848 4.880890 4.223445 4.208762 1.514775 5.175893 4.604121 0.000000 2.711619 2.185663 1.096588 2.816857 3.494558 4.063947 2.120971 2.754821 5.039458 0.000000 3.385852 2.172680 1.097347 2.833696 2.792064 4.555777 2.143945 3.438766 5.823635 1.754466 0.000000 2.807049 2.229049 3.559578 1.094762 2.738960 2.593012 4.814870 2.161028 3.963126 3.853490 3.822415 0.000000 3.388775 2.144875 2.810530 1.100177 2.720805 3.821629 4.244369 2.114801 5.266494 3.142849 2.607029 1.722754 0.000000 1.018701 2.065089 2.623025 2.696287 3.337412 2.041526 3.219008 2.727080 2.645074 2.468782 3.632097 3.167429 3.681783 0.000000 2.600292 2.205629 2.914902 3.472985 1.096339 3.009696 2.895310 4.763203 4.144212 3.900677 3.319445 3.687662 3.782005 3.566250 0.000000 3.374109 2.174161 2.681206 2.905035 1.097156 3.883551 3.248827 4.303733 5.297863 3.707419 2.487408 3.258049 2.680436 4.178326 1.761926 0.000000 2.872660 2.214726 3.505025 2.647329 1.095739 2.693590 4.156105 4.131890 4.092855 4.354388 3.722529 2.416706 2.874511 3.794225 1.774774 1.748368 0.000000 2.126334 2.701741 4.104203 3.261453 2.474139 1.093576 4.522567 4.296263 2.093779 4.665665 4.794454 2.873994 4.060203 2.967312 2.512009 3.538461 2.099563 0.000000 2.133602 2.708011 4.128525 2.496173 3.259834 1.092270 4.984367 3.049395 2.080790 4.329106 4.818920 1.965869 3.495797 2.447216 3.740410 4.210220 2.927166 1.773335 0.000000 2.659909 2.887092 2.184501 4.308315 3.489665 3.982696 1.093961 4.737943 4.569162 2.494600 3.071979 5.051671 4.816364 2.814113 3.125061 3.935955 4.458938 4.305034 4.791645 0.000000 3.363694 2.889150 2.179342 4.336085 2.790647 4.507390 1.093815 5.184402 5.447439 3.050853 2.507566 5.048518 4.496068 3.895166 2.358240 2.810240 3.855543 4.465437 5.264366 1.776868 0.000000 3.936754 3.527662 2.155981 4.746156 4.072698 5.332189 1.095312 5.109963 6.159425 2.422548 2.454726 5.683894 4.892537 4.032605 3.918696 4.050524 5.158616 5.609823 5.970107 1.764399 1.763407 0.000000 3.472845 2.889335 2.820577 2.184758 4.284900 4.299909 4.224346 1.093150 5.330946 2.198520 3.018345 3.077372 2.454873 3.048158 5.076341 4.505278 4.725228 5.049556 3.992015 4.534068 4.996846 4.586721 0.000000 4.023391 3.527116 4.108307 2.153856 4.666636 4.269182 5.571159 1.095552 5.298562 3.765454 4.260189 2.430255 2.437393 3.737093 5.604559 4.966651 4.700534 4.964404 3.549851 5.825879 6.177094 6.120067 1.758691 0.000000 2.784466 2.902595 3.503161 2.185197 4.292964 3.167156 4.715716 1.093283 3.923660 3.028302 4.094885 2.579866 3.051824 2.207803 4.980852 4.893664 4.480161 4.108317 2.684824 4.667949 5.443353 5.341819 1.778491 1.762397 0.000000 2.736277 4.096848 5.045986 4.405756 4.871732 2.167575 5.414800 4.411482 1.095468 4.963898 6.033756 4.259195 5.500117 2.499470 4.904470 5.921803 4.860241 3.027939 2.438913 4.744285 5.881116 6.295857 5.079819 5.080881 3.535911 0.000000 2.728380 4.096820 5.028674 4.886599 4.391644 2.166459 4.992584 5.353750 1.095400 5.260870 6.019167 4.754576 5.883197 3.005552 4.050736 5.472649 4.419722 2.456152 3.017279 4.247717 5.179374 5.954682 5.950339 6.158284 4.709668 1.773975 0.000000 3.397630 4.553185 5.814977 4.819553 4.805667 2.157107 6.169623 5.253651 1.095064 6.020042 6.691982 4.325889 5.825404 3.652271 4.770971 5.887554 4.453414 2.405769 2.395283 5.608535 6.351459 7.183872 6.099264 5.790720 4.591962 1.770240 1.770249 0.000000 1.6874787 1.1930742 0.9438350 -9.87730 -9.86902 -9.86845 -9.86322 -0.83192 -0.71731 -0.67661 -0.65555 -0.63973 -0.57148 -0.55090 -0.52867 -0.48445 -0.42488 -0.41734 -0.40423 -0.40087 -0.37307 -0.36460 -0.36359 -0.33189 -0.32524 -0.32306 -0.31223 -0.31000 -0.29884 -0.29459 -0.28521 -0.27551 -0.27044 -0.26214 -0.15831 0.07051 0.09103 0.09624 0.10307 0.11547 0.12666 0.13034 0.13352 0.14155 0.15443 0.16268 0.16363 0.17078 0.17399 0.18354 0.18534 0.19319 0.19499 0.19885 0.21001 0.21562 0.21762 0.22754 0.22979 0.23803 0.24428 0.25472 0.27817 0.28283 0.29026 0.30269 0.31596 0.32434 0.34769 0.35369 0.37293 0.38755 0.38888 0.40761 0.41725 0.43802 0.44256 0.45814 0.47126 0.49290 0.52120 0.54302 0.56763 0.58346 0.61644 0.63155 0.68562 0.77021 0.81238 0.83775 0.91550 0.91889 0.94242 0.95344 0.98824 1.01761 1.02322 1.04785 1.07708 1.08825 1.09604 1.09958 1.11345 1.12081 1.13124 1.13972 1.15503 1.19099 1.20182 1.22080 1.25751 1.26390 1.31985 1.32617 1.39337 1.42893 1.56623 22.49042 22.57100 22.60958 22.64112 22.66298 22.68090 22.69473 22.69752 31.55890 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 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2.171876 4.320096 3.831510 3.698382 0.000000 3.491831 2.190688 2.786800 1.109194 2.723850 4.141141 4.193127 2.180086 5.594225 3.199436 2.452041 1.771538 0.000000 1.031013 2.094030 2.573144 2.871068 3.386370 2.080070 3.231064 2.900186 2.631685 2.320438 3.574157 3.316706 3.839658 0.000000 2.652080 2.196701 2.875113 3.497746 1.102837 3.250593 2.781191 4.801775 4.361229 3.844078 3.351113 3.683582 3.774835 3.574926 0.000000 3.439987 2.193270 2.723650 2.831519 1.105736 4.136589 3.227275 4.282073 5.533050 3.765934 2.577386 3.142659 2.573235 4.227260 1.794721 0.000000 2.862813 2.210223 3.521404 2.703907 1.105672 2.899879 4.111023 4.176271 4.329851 4.361425 3.792680 2.408176 2.965713 3.828818 1.789011 1.782769 0.000000 2.108919 2.816843 4.206257 3.492166 2.720247 1.105892 4.625783 4.412589 2.169791 4.665235 4.957628 3.058795 4.331728 2.973359 2.769648 3.793854 2.298839 0.000000 2.181428 2.897806 4.285962 2.863165 3.519992 1.118878 5.159426 3.252202 2.177791 4.391541 4.987232 2.330826 3.896028 2.562286 3.979244 4.467335 3.153690 1.783648 0.000000 2.668551 2.818024 2.185839 4.305598 3.278926 3.960166 1.104126 4.879512 4.464326 2.576071 3.099582 4.980953 4.763577 2.820133 2.798501 3.774847 4.223418 4.190373 4.835706 0.000000 3.587594 2.967272 2.205596 4.331399 2.801968 4.816278 1.104887 5.252948 5.698122 3.100302 2.512193 5.033113 4.383062 4.022941 2.364065 2.777882 3.874857 4.754029 5.569255 1.786543 0.000000 3.972880 3.565442 2.195079 4.756262 4.091555 5.410874 1.106048 5.176831 6.078370 2.456516 2.572603 5.674092 4.884154 3.946061 3.857590 4.133480 5.176878 5.688179 6.103086 1.795063 1.783372 0.000000 3.542926 2.958546 2.862554 2.210884 4.353069 4.440369 4.324647 1.104980 5.441193 2.277085 2.920420 3.107633 2.539693 3.149397 5.123825 4.541285 4.810817 5.170437 4.172748 4.715583 5.061838 4.665177 0.000000 4.111859 3.583285 4.141977 2.192054 4.716836 4.459637 5.658812 1.105549 5.556817 3.837170 4.149562 2.479063 2.533598 3.931458 5.662516 4.946594 4.772771 5.108679 3.779414 5.969209 6.233304 6.199576 1.781645 0.000000 2.809504 2.897984 3.507841 2.204473 4.294724 3.202316 4.823378 1.107219 4.032820 3.028401 3.985365 2.562951 3.111946 2.369564 4.996403 4.857778 4.458315 4.101407 2.720145 4.840617 5.564184 5.408968 1.787755 1.781287 0.000000 2.760549 4.191200 5.012273 4.710000 5.067063 2.197331 5.414802 4.613054 1.107627 4.776607 6.014776 4.622903 5.804621 2.481229 5.074387 6.107434 5.072275 3.100476 2.552750 4.674814 6.081030 6.147539 5.153097 5.350292 3.678735 0.000000 2.719732 4.142248 4.964346 5.114794 4.543187 2.183913 4.936964 5.498606 1.104139 5.056123 6.005226 5.016868 6.102239 2.932567 4.193136 5.629023 4.573232 2.515085 3.099577 4.039033 5.364770 5.769104 6.003136 6.359001 4.799881 1.788725 0.000000 3.440030 4.733727 5.893440 5.221447 5.124758 2.193148 6.241125 5.505585 1.105301 5.946579 6.826280 4.789299 6.262586 3.667673 5.067257 6.217419 4.795726 2.519335 2.500450 5.505770 6.647185 7.144766 6.261111 6.115844 4.716451 1.786434 1.796205 0.000000 1.6128042 1.1402551 0.8953266 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= 128 128 128 128 128 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 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= 4278 NPrTT= 20749 LenC2= 4192 LenP2D= 14645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.132583149471 -370.228131701356 -0.095548551885 -370.445174497107 -0.217042795751 -370.447582283544 -0.002407786437 -370.450301794515 -0.002719510971 -370.450323662473 -0.000021867958 -370.450327512673 -0.000003850200 -370.450342816982 -0.000015304309 -370.450343104030 -0.000000287049 -370.450343100221 0.000000003810 -370.450343126291 -0.000000026070 -370.450343126552 -0.000000000261 -370.450343126586 -0.000000000034 -370.450343126599 -0.000000000012 -370.450343127 14 3.689704249258e+02 -1.889300496230e+03 6.349348403631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227470. IVT= 69294 IEndB= 69294 NGot= 402653184 MDV= 368498995 LenX= 368498995 LenY= 368482170 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41490185e-02 -4.87012289e-01 -7.13851991e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002836351 0.012635642 -0.007528361 -0.002687935 0.005556246 -0.000757007 0.000353361 -0.005287997 -0.002803999 0.029517212 -0.011235506 -0.005681391 0.011191861 0.000138826 -0.007278425 -0.026950767 0.009114156 0.009161089 0.001984818 0.004398890 0.000338078 -0.002854414 -0.004341722 -0.000774541 -0.006785911 0.007456284 0.005952176 -0.002311246 -0.006546197 0.005865509 0.004797482 -0.004697613 -0.004316923 -0.006895368 0.004852265 -0.001801020 0.006456850 -0.002431016 -0.005462227 -0.000431449 -0.002190306 0.011299671 -0.001998121 0.004028003 0.003320231 0.006606529 -0.001545586 -0.002174416 -0.004522634 -0.002565837 -0.001561383 0.007442540 0.000775566 -0.005302252 -0.000602519 -0.014231916 -0.007474525 -0.006128425 0.001822813 0.000704881 -0.000306077 0.004992494 -0.005303645 0.006931261 0.001002596 0.003437255 0.005133636 0.001329589 0.004512546 -0.001822344 -0.006685667 -0.000109280 -0.006104981 0.001761779 0.006829323 -0.001630204 -0.002441957 0.007556966 0.001067195 0.005930555 0.001947897 -0.006614000 -0.001594384 -0.002596226 0.029517212 0.006875894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -370.465407420211 -370.465419071547 -0.000011651337 -370.465419064693 0.000000006854 -370.465419104308 -0.000000039615 -370.465419105095 -0.000000000786 -370.465419105147 -0.000000000053 -370.465419105165 -0.000000000018 -370.465419105 7 3.683494636220e+02 -1.869644156428e+03 6.255186234402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227470. IVT= 69294 IEndB= 69294 NGot= 402653184 MDV= 368498995 LenX= 368498995 LenY= 368482170 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= 8256 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 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 -13.965179 -9.925858 -9.909714 -9.883453 -9.882989 -9.879753 -9.878916 -9.871532 -9.867731 -0.812942 -0.713918 -0.667718 -0.649682 -0.633168 -0.569818 -0.545469 -0.530146 -0.479353 -0.414435 -0.412786 -0.397590 -0.388864 -0.368995 -0.363995 -0.359670 -0.330267 -0.327106 -0.321756 -0.311890 -0.308219 -0.302404 -0.297473 -0.285471 -0.278848 -0.268434 -0.259278 -0.156107 0.067314 0.087411 0.093472 0.103134 0.115463 0.120648 0.126789 0.136166 0.141336 0.147468 0.152829 0.160165 0.163929 0.166496 0.178123 0.181167 0.187844 0.190608 0.197179 0.202385 0.207193 0.212993 0.221661 0.225799 0.232828 0.235986 0.253821 0.270705 0.281198 0.284330 0.291999 0.306338 0.318315 0.334751 0.348607 0.359208 0.372570 0.375069 0.392171 0.406176 0.421983 0.432847 0.449440 0.452238 0.479777 0.510137 0.527681 0.539973 0.571239 0.607895 0.628712 0.686061 0.759035 0.818786 0.828332 0.903412 0.917197 0.938763 0.940755 0.968318 1.003155 1.018920 1.038678 1.059653 1.077308 1.082594 1.089054 1.095756 1.109916 1.123866 1.130119 1.147194 1.169411 1.184176 1.200887 1.233671 1.255221 1.294185 1.323534 1.379005 1.409665 1.536193 22.481858 22.553353 22.603928 22.638145 22.646222 22.669802 22.679046 22.684870 31.547613 22.048569 15.962007 15.959657 15.957686 15.957874 15.957450 15.957128 15.955940 15.957290 1.670668 1.411060 1.354119 1.459457 1.369419 1.361864 1.328648 1.380409 1.346058 1.114576 1.009599 1.028243 0.930803 0.993060 1.033408 1.062507 1.119304 1.091261 1.107022 1.135228 1.180676 1.077178 1.174719 1.162682 1.248540 1.313776 1.310122 1.686723 1.125674 1.011430 1.076049 1.091575 1.123165 1.124411 1.180433 1.105260 1.047973 0.950434 1.235437 1.075040 0.958949 1.036304 1.119652 1.063655 1.119084 0.963737 1.126334 1.251337 1.110029 1.145179 1.195600 1.278425 1.237386 1.265353 1.028344 1.587466 1.499366 1.345015 1.433431 1.544104 1.346678 1.455037 1.805821 2.004845 2.175938 1.700275 2.158371 1.734708 2.379965 2.082973 2.268134 2.167333 2.222797 2.114912 2.259392 1.962302 1.804369 1.952855 1.859711 2.081477 2.360396 2.629357 2.532749 3.061896 2.956595 2.970831 3.155560 3.001693 3.022131 3.074091 2.772663 2.530178 2.612009 2.603795 2.640745 2.610335 2.586642 2.570744 2.642001 2.758993 2.612772 2.644694 2.669954 2.769796 2.786998 2.661829 2.720907 2.759815 2.791460 3.832690 57.416163 57.408229 57.407620 57.393112 57.392022 57.391835 57.373627 57.385315 80.072273 3.683494636220D+02 PT822.700S Thu Jun 8 23:54:13 2017 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307237 0.438065 -0.470611 -0.453175 -0.818815 -0.354931 -0.714807 -0.732926 -0.712809 0.203787 0.200461 0.221190 0.204235 0.231653 0.245651 0.218838 0.219883 0.229588 0.187387 0.241525 0.222478 0.204678 0.230520 0.223064 0.205325 0.199306 0.229838 0.207841 0.00000 -9.87975 -9.87892 -9.87153 -9.86773 -0.81294 -0.71392 -0.66772 -0.64968 -0.63317 -0.56982 -0.54547 -0.53015 -0.47935 -0.41443 -0.41279 -0.39759 -0.38886 -0.36900 -0.36399 -0.35967 -0.33027 -0.32711 -0.32176 -0.31189 -0.30822 -0.30240 -0.29747 -0.28547 -0.27885 -0.26843 -0.25928 -0.15611 0.06731 0.08741 0.09347 0.10313 0.11546 0.12065 0.12679 0.13617 0.14134 0.14747 0.15283 0.16016 0.16393 0.16650 0.17812 0.18117 0.18784 0.19061 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0.00862 0.21867 -0.04525 -0.07785 0.10767 -0.01696 -0.05072 -0.07101 -0.01203 -0.07847 -0.06814 -0.04355 0.00373 -0.00214 0.01136 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.15937 0.83096 0.82832 0.80621 0.89957 1.21713 0.92307 0.08148 0.47891 0.12355 1.17448 0.81403 0.73453 0.47148 0.80809 0.85647 0.85272 -0.04489 -0.03680 -0.03160 1.17432 0.81417 0.72427 0.63935 0.87887 0.87344 0.89658 0.15956 0.09292 0.18755 1.17433 0.81419 0.72300 0.63431 0.91572 0.85897 0.87222 0.19330 0.08285 0.12491 1.17425 0.81426 0.72434 0.71367 0.91428 0.91811 0.87680 0.23842 0.23391 0.16433 1.17432 0.81433 0.73122 0.61463 0.80244 0.92193 0.90369 0.03161 0.18810 0.15995 1.17424 0.81434 0.72264 0.69505 0.92480 0.86519 0.91558 0.23192 0.14329 0.23067 1.17425 0.81435 0.72273 0.69310 0.91576 0.90175 0.88634 0.23609 0.21262 0.17281 1.17426 0.81434 0.72510 0.68652 0.89406 0.91538 0.89441 0.18518 0.21628 0.18954 0.51581 0.28788 0.51444 0.28739 0.51507 0.28768 0.51348 0.28957 0.50739 0.25512 0.51030 0.24753 0.51090 0.27870 0.51255 0.28032 0.51804 0.26320 0.51499 0.30592 0.50761 0.25045 0.51323 0.26884 0.51132 0.28544 0.51262 0.26132 0.51060 0.27108 0.51090 0.28130 0.51067 0.28934 0.50893 0.26059 0.51008 0.28032 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.348581 0.401500 -0.441021 -0.393802 -0.772365 -0.342235 -0.717716 -0.729803 -0.695062 0.196312 0.198174 0.197246 0.196953 0.237483 0.242170 0.210404 0.207126 0.218761 0.179093 0.241938 0.217931 0.203240 0.226057 0.218317 0.207808 0.199992 0.230476 0.209602 0.00000 -7.84697656e-02 -3.80025134e-01 1.31833490e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1995 -0.9659 0.0335 0.9869 -58.5731 -62.1862 -58.8355 -0.1765 -0.1120 -0.6278 1.2918 -2.3213 1.0295 -0.1765 -0.1120 -0.6278 0.3296 0.9340 4.1603 0.5551 0.1480 -1.8825 -0.0066 0.9818 -2.1316 0.4782 -1080.8055 -724.7400 -374.2618 6.4318 23.5063 7.5908 -2.3123 20.5471 -2.2819 -308.2318 -238.4998 -188.5878 -2.8162 5.9975 4.7620 0 -370.4654191 7.624E-9 3.13E-5 0.9604367,-1.725818,0.7653813,-0.1312393,-0.083267,-0.4667826 C01 [X(C8H19N1)] -0.0784698 -0.3800251 0.0131833 @ -0.000104627 -0.000050526 -0.000006193 0.000043027 0.000000049 0.000005913 -0.000075919 0.000013324 -0.000022248 0.000078676 0.000005337 0.000002991 0.000025996 -0.000002833 -0.000012165 0.000166070 0.000037664 0.000066545 0.000000253 -0.000019631 0.000046549 -0.000001972 -0.000026854 -0.000003469 -0.000046200 0.000000212 0.000029395 -0.000009247 0.000022819 -0.000004323 0.000002540 0.000001046 -0.000003057 -0.000017535 0.000018912 -0.000004066 -0.000026399 -0.000007286 0.000010848 0.000010050 0.000028971 -0.000003180 0.000004996 0.000032021 0.000019111 -0.000027082 0.000023711 0.000016477 -0.000007006 0.000004510 0.000004136 -0.000014280 0.000011533 -0.000014049 -0.000017614 -0.000031773 -0.000030742 0.000008359 0.000003405 -0.000015252 -0.000032161 0.000011853 -0.000013657 -0.000002415 -0.000022986 -0.000014452 -0.000002624 -0.000007084 -0.000012485 0.000005625 0.000005293 -0.000021563 0.000007342 -0.000005427 -0.000010213 0.000008978 -0.000017640 -0.000012654 0.000006300 -0.000016321 -0.000001633 0.000016868 -0.000012300 0.000003435 110.09230000000001 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000070906 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31707.inp" -scrdir="/scratch/" chk=000070906-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070906 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000058 0.027187 0.007634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.821361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.3106442375 128 292 128 37 37 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 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496452 0.000000 2.454025 1.561624 0.000000 2.561429 1.573231 2.561903 0.000000 2.486042 1.550428 2.551204 2.526235 0.000000 1.479120 2.562946 3.855676 3.133901 3.073955 0.000000 3.044824 2.619460 1.543862 3.973684 3.041024 4.434927 0.000000 3.122312 2.637984 3.132570 1.543673 3.950636 3.707438 4.616233 0.000000 2.475213 3.880870 4.901239 4.542120 4.443332 1.539969 5.211550 4.804697 0.000000 2.652352 2.183552 1.110010 2.820710 3.503063 4.063147 2.171198 2.798772 4.915140 0.000000 3.409676 2.179859 1.108738 2.686915 2.845170 4.703358 2.185423 3.316854 5.883735 1.774393 0.000000 2.842145 2.190704 3.513154 1.109061 2.701073 2.859054 4.787214 2.171876 4.320096 3.831510 3.698382 0.000000 3.491832 2.190689 2.786800 1.109195 2.723851 4.141141 4.193128 2.180086 5.594225 3.199436 2.452041 1.771539 0.000000 1.031013 2.094030 2.573145 2.871069 3.386370 2.080070 3.231064 2.900187 2.631685 2.320439 3.574158 3.316706 3.839659 0.000000 2.652081 2.196702 2.875114 3.497746 1.102837 3.250594 2.781191 4.801775 4.361230 3.844078 3.351113 3.683582 3.774836 3.574927 0.000000 3.439987 2.193270 2.723651 2.831519 1.105737 4.136589 3.227275 4.282074 5.533050 3.765935 2.577386 3.142659 2.573236 4.227261 1.794721 0.000000 2.862813 2.210223 3.521404 2.703907 1.105673 2.899878 4.111022 4.176271 4.329851 4.361425 3.792680 2.408176 2.965714 3.828818 1.789011 1.782770 0.000000 2.108920 2.816843 4.206257 3.492165 2.720247 1.105892 4.625783 4.412589 2.169792 4.665235 4.957627 3.058794 4.331729 2.973359 2.769648 3.793854 2.298838 0.000000 2.181428 2.897806 4.285962 2.863165 3.519992 1.118878 5.159426 3.252201 2.177792 4.391541 4.987231 2.330825 3.896029 2.562286 3.979245 4.467336 3.153690 1.783648 0.000000 2.668550 2.818024 2.185839 4.305598 3.278926 3.960166 1.104126 4.879512 4.464325 2.576072 3.099582 4.980953 4.763578 2.820133 2.798502 3.774847 4.223418 4.190373 4.835706 0.000000 3.587593 2.967272 2.205596 4.331399 2.801967 4.816278 1.104887 5.252948 5.698121 3.100302 2.512194 5.033113 4.383062 4.022941 2.364065 2.777883 3.874856 4.754028 5.569255 1.786543 0.000000 3.972879 3.565441 2.195079 4.756261 4.091554 5.410874 1.106048 5.176832 6.078370 2.456515 2.572603 5.674092 4.884154 3.946062 3.857590 4.133480 5.176878 5.688179 6.103086 1.795063 1.783372 0.000000 3.542926 2.958546 2.862554 2.210884 4.353069 4.440369 4.324646 1.104980 5.441193 2.277084 2.920419 3.107633 2.539693 3.149397 5.123825 4.541286 4.810817 5.170437 4.172748 4.715583 5.061837 4.665176 0.000000 4.111859 3.583285 4.141977 2.192055 4.716836 4.459637 5.658813 1.105549 5.556817 3.837169 4.149561 2.479064 2.533598 3.931459 5.662516 4.946594 4.772772 5.108680 3.779414 5.969209 6.233304 6.199575 1.781645 0.000000 2.809504 2.897984 3.507840 2.204473 4.294724 3.202316 4.823378 1.107219 4.032820 3.028400 3.985365 2.562950 3.111946 2.369564 4.996403 4.857778 4.458315 4.101406 2.720144 4.840617 5.564184 5.408967 1.787755 1.781287 0.000000 2.760550 4.191201 5.012273 4.710000 5.067064 2.197331 5.414803 4.613054 1.107627 4.776608 6.014777 4.622903 5.804622 2.481229 5.074389 6.107435 5.072275 3.100477 2.552750 4.674814 6.081030 6.147540 5.153097 5.350292 3.678735 0.000000 2.719733 4.142249 4.964346 5.114795 4.543187 2.183914 4.936965 5.498606 1.104139 5.056124 6.005227 5.016869 6.102241 2.932567 4.193138 5.629024 4.573232 2.515087 3.099578 4.039033 5.364770 5.769105 6.003137 6.359002 4.799881 1.788726 0.000000 3.440031 4.733728 5.893441 5.221448 5.124758 2.193149 6.241125 5.505586 1.105301 5.946579 6.826280 4.789299 6.262587 3.667673 5.067258 6.217420 4.795726 2.519336 2.500451 5.505770 6.647185 7.144767 6.261112 6.115845 4.716451 1.786434 1.796205 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,5,3,4,6,2,1/E:(1,2)(5,6)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s6;s3;s3;s4;s4;s1;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6128042 1.1402552 0.8953266 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= 4278 NPrTT= 20749 LenC2= 4192 LenP2D= 14645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.166159132486 -370.255905530576 -0.089746398090 -370.460967958138 -0.205062427562 -370.462151103395 -0.001183145257 -370.465165034519 -0.003013931124 -370.465184085465 -0.000019050946 -370.465187729901 -0.000003644436 -370.465470874560 -0.000283144658 -370.465471237717 -0.000000363158 -370.465471237859 -0.000000000141 -370.465471285991 -0.000000048133 -370.465471287178 -0.000000001187 -370.465471287334 -0.000000000156 -370.465471287334 0.000000000000 -370.465471287 14 3.683491904540e+02 -1.869643842651e+03 6.255185366725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227690. IVT= 69514 IEndB= 69514 NGot= 402653184 MDV= 368498775 LenX= 368498775 LenY= 368481950 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= 8256 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35201774. 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= 8256 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= 3.87D-15 1.15D-09 XBig12= 8.10D+01 1.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.87D-15 1.15D-09 XBig12= 4.80D+00 3.93D-01. 84 vectors produced by pass 2 Test12= 3.87D-15 1.15D-09 XBig12= 9.05D-03 8.10D-03. 84 vectors produced by pass 3 Test12= 3.87D-15 1.15D-09 XBig12= 1.38D-06 1.11D-04. 26 vectors produced by pass 4 Test12= 3.87D-15 1.15D-09 XBig12= 2.91D-11 4.51D-07. 3 vectors produced by pass 5 Test12= 3.87D-15 1.15D-09 XBig12= 9.04D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.208 -0.482 94.566 0.096 -0.184 88.208 149.839 0.431 140.204 0.118 0.974 143.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.700S Thu Jun 8 23:57:55 2017 -13.96519 -9.92587 -9.90972 -9.88345 -9.88299 -9.87976 -9.87892 -9.87153 -9.86773 -0.81295 -0.71392 -0.66772 -0.64968 -0.63317 -0.56982 -0.54547 -0.53015 -0.47936 -0.41444 -0.41279 -0.39759 -0.38887 -0.36900 -0.36399 -0.35967 -0.33026 -0.32710 -0.32176 -0.31189 -0.30822 -0.30240 -0.29747 -0.28547 -0.27885 -0.26843 -0.25928 -0.15611 0.06731 0.08740 0.09347 0.10313 0.11546 0.12064 0.12678 0.13616 0.14133 0.14747 0.15283 0.16016 0.16393 0.16649 0.17812 0.18116 0.18784 0.19060 0.19717 0.20238 0.20719 0.21299 0.22166 0.22580 0.23283 0.23599 0.25382 0.27070 0.28120 0.28433 0.29200 0.30633 0.31832 0.33474 0.34860 0.35921 0.37257 0.37507 0.39217 0.40618 0.42199 0.43284 0.44944 0.45224 0.47978 0.51013 0.52765 0.53995 0.57123 0.60787 0.62865 0.68602 0.75902 0.81879 0.82829 0.90341 0.91719 0.93876 0.94076 0.96833 1.00315 1.01892 1.03868 1.05965 1.07731 1.08260 1.08905 1.09575 1.10991 1.12387 1.13012 1.14719 1.16941 1.18418 1.20089 1.23367 1.25522 1.29418 1.32354 1.37901 1.40966 1.53618 22.48185 22.55335 22.60393 22.63814 22.64622 22.66980 22.67904 22.68487 31.54760 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.348487 0.400879 -0.440779 -0.393635 -0.772190 -0.342177 -0.717796 -0.729921 -0.695080 0.196308 0.198175 0.197241 0.196951 0.237484 0.242170 0.210397 0.207104 0.218761 0.179102 0.241947 0.217949 0.203245 0.226087 0.218341 0.207843 0.199990 0.230496 0.209597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.111003 0.400879 -0.046296 0.000556 -0.112519 0.055686 -0.054655 -0.077651 -0.054997 0.00000 -5.38265085e-02 3.84302768e-01 -1.52277071e-02 1.02207877e+02 -4.81822722e-01 9.45656820e+01 9.63901659e-02 -1.83822316e-01 8.82076724e+01 -22.8929 -9.4502 -0.0005 0.0005 0.0008 10.1296 57.9843 71.2056 100.7817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7749 71.1162 100.7603 124.5885 158.7242 203.9092 214.5853 234.2108 240.9034 257.8265 289.8776 329.3117 347.9757 363.0449 445.0145 482.2816 530.0059 627.3396 711.4339 764.4019 783.4734 811.3653 870.9286 877.7848 945.6034 993.4886 1002.3332 1006.5181 1030.3139 1063.7884 1070.9618 1081.0313 1119.9022 1134.3110 1166.2157 1202.6767 1216.9088 1259.1384 1273.5785 1301.8450 1332.6034 1333.0688 1353.6169 1376.0857 1379.5277 1384.1747 1387.0919 1443.9969 1459.0599 1463.3849 1465.4854 1474.5226 1477.2595 1478.9045 1479.5152 1483.9208 1487.2934 1496.7466 1501.2394 2862.4455 2960.5364 2966.3486 2973.9101 2975.3412 2980.5736 2982.8453 3012.1462 3016.6751 3019.0595 3061.9399 3066.9353 3068.8573 3071.4211 3074.8060 3088.3529 3090.3875 3095.8896 3413.1910 2.3562 1.7729 2.2673 1.9317 1.7272 1.3645 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