Gaussian 09 GINC-KIMIK2065 CBGUSER 000129852 EM64L-G09RevD.01 5-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 154.1051 0 1 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6687.inp" -scrdir="/scratch/" chk=000129852.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 000129852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 11 5 7 21 9 11 26 10 27 28 6 13 14 9 15 16 8 17 18 10 19 20 22 23 24 25 12 29 30 31 1.2282 1.4562 1.4578 1.0195 1.4587 1.3769 1.0159 1.4587 1.0192 1.0192 1.5302 1.097 1.0964 1.5299 1.097 1.0977 1.5303 1.0971 1.0969 1.5298 1.0982 1.0982 1.0945 1.0949 1.0953 1.095 1.5053 1.0935 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 11 10 10 27 2 2 2 6 6 13 5 5 5 9 9 15 2 2 2 8 8 17 7 7 7 10 10 19 3 3 3 6 6 22 4 4 4 8 8 24 1 1 3 11 11 11 29 29 30 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 21 21 11 26 26 27 28 28 6 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 22 23 22 23 23 8 24 25 24 25 25 3 12 12 29 30 31 30 31 31 110.9018 109.8666 109.8068 122.6805 117.7434 119.5742 109.6817 109.3366 106.2637 111.977 109.8325 109.1867 108.5675 109.6342 107.5395 112.9642 109.4757 109.4039 108.6174 109.2972 106.8985 111.9748 110.0542 109.7211 108.8369 108.5785 107.5601 112.9641 109.1724 109.1103 109.3066 109.365 106.7305 110.1826 107.506 109.2405 110.9746 110.1814 108.6912 110.1826 109.482 109.1092 110.1757 110.0401 107.8073 126.3837 121.8409 111.7667 109.6817 109.5946 110.2197 109.1471 108.6574 109.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 21 21 21 5 5 5 21 21 21 11 11 11 26 26 26 9 9 26 26 27 27 27 28 28 28 2 2 2 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 13 14 6 13 14 8 17 18 8 17 18 6 22 23 6 22 23 1 12 1 12 8 24 25 8 24 25 9 15 16 9 15 16 9 15 16 3 22 23 3 22 23 3 22 23 10 19 20 10 19 20 10 19 20 4 24 25 4 24 25 4 24 25 29 30 31 29 30 31 -179.6356 -58.9336 58.7578 58.786 179.488 -62.8207 179.5741 -59.2315 58.9357 -58.8124 62.382 -179.4507 90.0072 -148.9396 -31.1646 -90.4846 30.5686 148.3435 -0.0059 178.9331 -179.5054 -0.5664 -60.7838 60.5362 178.3029 -176.9346 -55.6146 62.1521 -179.2309 59.5965 -57.2402 59.3359 -61.8367 -178.6734 -57.8818 -179.0544 64.1089 60.6824 -58.2739 -178.7092 -177.6598 63.3839 -57.0514 -61.3682 179.6755 59.2402 -179.238 58.9256 -57.3712 58.8675 -62.9689 -179.2657 -57.9384 -179.7749 63.9283 -179.3147 59.7797 -58.9604 -57.5538 -178.4594 62.8005 58.9619 -61.9437 179.3163 -9.7485 110.0591 -129.3401 171.257 -68.9355 51.6654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5375 LenP2D= 17605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00207 0.00295 0.00367 0.00371 0.00379 0.00650 0.00884 0.00937 0.01294 0.02054 0.02292 0.02711 0.03458 0.03520 0.03892 0.04204 0.04320 0.04349 0.04557 0.04833 0.04845 0.05463 0.05543 0.05550 0.05650 0.06935 0.07819 0.08370 0.08535 0.09126 0.09163 0.09204 0.09688 0.11839 0.12143 0.12394 0.12606 0.12713 0.12846 0.13028 0.15781 0.15969 0.16060 0.16126 0.16206 0.16501 0.21186 0.21787 0.21908 0.21971 0.22073 0.22365 0.22527 0.23420 0.25677 0.25926 0.29349 0.29399 0.29509 0.30127 0.31569 0.33715 0.33880 0.33897 0.33963 0.34017 0.34026 0.34054 0.34099 0.34167 0.34244 0.34274 0.34337 0.34438 0.34505 0.34651 0.36967 0.37399 0.37576 0.39955 0.44380 0.44460 0.44883 0.45533 0.49734 0.79095 RFO step: Lambda=-9.72881307D-08. 1 2 3 0.00152851 0.00000187 0.00000000 0.00000143 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.39823 2.78921 2.79473 1.94750 2.78538 2.62452 1.92859 2.79116 1.93769 1.93605 2.91315 2.09698 2.12347 2.92106 2.09132 2.09480 2.91084 2.11976 2.09600 2.91357 2.09425 2.09475 2.09504 2.08552 2.11531 2.09319 2.88754 2.08538 2.08560 2.08687 2.00794 1.94162 1.94089 2.13605 2.07173 2.07497 1.98323 1.99918 1.95147 1.93471 1.88536 1.96059 1.90818 1.91405 1.85865 1.98590 1.89096 1.91900 1.90080 1.89605 1.86747 1.93499 1.96472 1.88397 1.90581 1.91396 1.85836 1.97080 1.92487 1.89344 1.88635 1.92020 1.86540 1.98439 1.90546 1.84823 1.91813 1.91743 1.88684 1.92672 1.98889 1.88326 1.89618 1.90478 1.86158 2.13651 2.13219 2.01448 1.90274 1.90250 1.98437 1.87059 1.90083 1.89951 3.14000 -1.05292 0.99184 0.91307 3.00334 -1.23509 -3.12208 -0.98145 1.06447 -0.89478 1.24585 -2.99142 1.89250 -2.24206 -0.21436 -1.21688 0.93174 2.95944 0.01379 -3.13218 3.12312 -0.02285 -1.03350 1.10579 -3.11366 2.97702 -1.16687 0.89686 3.14021 1.02350 -1.01184 1.06365 -1.05306 -3.08840 -0.96817 -3.08488 1.16297 1.15818 -0.98349 -3.05746 -3.01379 1.12773 -0.94624 -0.98558 -3.12725 1.08196 -3.14095 1.02983 -1.00772 0.96779 -1.14461 3.10103 -1.06228 3.10850 1.07096 -3.13073 0.95976 -1.06368 -0.99659 3.09390 1.07046 1.03430 -1.15840 3.10135 -1.00289 1.03367 -3.12714 2.14307 -2.10356 0.01882 -0.00011 0.00003 -0.00001 0.00000 -0.00003 0.00007 0.00000 0.00009 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00055 0.00052 0.00050 -0.00121 -0.00121 -0.00119 -0.00082 -0.00082 -0.00081 0.00049 0.00014 0.00010 -0.00025 0.00199 0.00199 0.00201 0.00155 0.00154 0.00157 0.00061 0.00067 0.00063 0.00056 0.00062 0.00057 0.00058 0.00064 0.00059 -0.00003 -0.00003 0.00004 -0.00006 -0.00006 0.00001 -0.00002 -0.00001 0.00006 -0.00058 -0.00058 -0.00061 -0.00060 -0.00061 -0.00064 -0.00052 -0.00052 -0.00055 -0.00003 0.00001 -0.00001 -0.00015 -0.00011 -0.00013 -0.00007 -0.00004 -0.00005 0.00115 0.00088 0.00077 0.00149 0.00123 0.00112 0.00001 0.00012 0.00000 0.00000 -0.00013 0.00002 0.00003 0.00021 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00007 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00012 -0.00003 0.00006 -0.00002 0.00009 0.00003 0.00002 -0.00010 0.00017 -0.00006 -0.00024 -0.00021 -0.00008 0.00003 -0.00005 0.00007 -0.00003 -0.00001 -0.00002 -0.00002 0.00011 -0.00001 -0.00009 -0.00003 0.00005 0.00009 -0.00002 -0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00005 -0.00010 0.00008 0.00006 0.00002 -0.00003 -0.00009 -0.00001 0.00003 0.00009 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00009 0.00023 -0.00012 -0.00011 -0.00025 -0.00004 0.00018 -0.00016 0.00017 0.00008 -0.00004 -0.00008 -0.00010 -0.00016 -0.00020 -0.00022 -0.00006 -0.00002 -0.00010 0.00007 0.00011 0.00002 -0.00138 -0.00140 -0.00136 -0.00165 -0.00167 -0.00163 -0.00061 -0.00063 -0.00035 -0.00037 0.00095 0.00091 0.00100 0.00150 0.00146 0.00155 -0.00015 -0.00010 -0.00021 -0.00009 -0.00005 -0.00016 -0.00005 0.00000 -0.00011 0.00026 0.00028 0.00016 0.00032 0.00034 0.00022 0.00030 0.00033 0.00021 0.00006 0.00018 0.00015 0.00003 0.00014 0.00011 0.00005 0.00017 0.00014 0.00033 0.00038 0.00029 0.00026 0.00031 0.00022 0.00031 0.00037 0.00027 0.00083 0.00049 0.00068 0.00085 0.00051 0.00070 -0.00021 0.00005 -0.00007 -0.00001 -0.00008 0.00021 -0.00002 0.00026 0.00003 0.00003 0.00002 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00006 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00009 -0.00003 0.00012 -0.00010 0.00019 0.00010 0.00017 -0.00023 0.00025 -0.00003 -0.00018 -0.00007 0.00009 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00005 -0.00007 0.00012 -0.00002 -0.00012 0.00001 0.00008 0.00011 0.00002 -0.00003 -0.00006 0.00004 -0.00008 -0.00013 -0.00010 0.00007 0.00004 0.00006 0.00006 0.00008 -0.00005 -0.00002 -0.00003 -0.00005 0.00008 -0.00001 -0.00007 0.00002 0.00001 -0.00006 0.00012 0.00019 -0.00016 -0.00003 -0.00013 -0.00044 0.00025 -0.00024 0.00036 0.00018 -0.00050 -0.00049 -0.00052 -0.00098 -0.00097 -0.00100 0.00018 0.00019 0.00008 0.00062 0.00063 0.00052 -0.00259 -0.00261 -0.00256 -0.00247 -0.00249 -0.00243 -0.00013 -0.00049 -0.00025 -0.00061 0.00295 0.00290 0.00301 0.00305 0.00300 0.00312 0.00046 0.00057 0.00041 0.00047 0.00057 0.00042 0.00053 0.00063 0.00048 0.00022 0.00025 0.00020 0.00025 0.00029 0.00024 0.00029 0.00032 0.00027 -0.00052 -0.00041 -0.00047 -0.00057 -0.00046 -0.00052 -0.00046 -0.00035 -0.00041 0.00030 0.00039 0.00028 0.00011 0.00020 0.00009 0.00024 0.00033 0.00022 0.00198 0.00137 0.00145 0.00235 0.00174 0.00181 2.39802 2.78926 2.79466 1.94749 2.78531 2.62473 1.92857 2.79142 1.93773 1.93608 2.91317 2.09700 2.12347 2.92110 2.09133 2.09478 2.91090 2.11980 2.09603 2.91354 2.09426 2.09475 2.09503 2.08554 2.11528 2.09321 2.88763 2.08535 2.08572 2.08676 2.00813 1.94172 1.94106 2.13583 2.07198 2.07494 1.98306 1.99911 1.95156 1.93471 1.88535 1.96065 1.90820 1.91404 1.85860 1.98583 1.89108 1.91898 1.90068 1.89605 1.86755 1.93510 1.96474 1.88394 1.90575 1.91400 1.85828 1.97068 1.92477 1.89352 1.88639 1.92026 1.86546 1.98447 1.90540 1.84821 1.91811 1.91738 1.88692 1.92671 1.98882 1.88327 1.89619 1.90472 1.86170 2.13670 2.13203 2.01445 1.90260 1.90205 1.98462 1.87034 1.90119 1.89969 3.13950 -1.05341 0.99132 0.91209 3.00237 -1.23609 -3.12190 -0.98126 1.06455 -0.89416 1.24648 -2.99090 1.88991 -2.24468 -0.21692 -1.21935 0.92925 2.95701 0.01366 -3.13267 3.12287 -0.02347 -1.03055 1.10869 -3.11065 2.98007 -1.16387 0.89998 3.14068 1.02407 -1.01143 1.06412 -1.05249 -3.08798 -0.96764 -3.08425 1.16344 1.15840 -0.98323 -3.05726 -3.01353 1.12802 -0.94601 -0.98530 -3.12693 1.08223 -3.14147 1.02942 -1.00818 0.96722 -1.14507 3.10050 -1.06274 3.10815 1.07055 -3.13043 0.96015 -1.06340 -0.99647 3.09411 1.07055 1.03454 -1.15807 3.10157 -1.00090 1.03504 -3.12569 2.14542 -2.10183 0.02063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.006881 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 11 5 7 21 9 11 26 10 27 28 6 13 14 9 15 16 8 17 18 10 19 20 22 23 24 25 12 29 30 31 1.2691 1.476 1.4789 1.0306 1.474 1.3888 1.0206 1.477 1.0254 1.0245 1.5416 1.1097 1.1237 1.5458 1.1067 1.1085 1.5404 1.1217 1.1092 1.5418 1.1082 1.1085 1.1086 1.1036 1.1194 1.1077 1.528 1.1035 1.1037 1.1043 -DE/DX = -0.0001|-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 = 0.0001|-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 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 5 5 7 9 9 11 10 10 27 2 2 2 6 6 13 5 5 5 9 9 15 2 2 2 8 8 17 7 7 7 10 10 19 3 3 3 6 6 22 4 4 4 8 8 24 1 1 3 11 11 11 29 29 30 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 21 21 11 26 26 27 28 28 6 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 22 23 22 23 23 8 24 25 24 25 25 3 12 12 29 30 31 30 31 31 115.0465 111.2468 111.2048 122.3869 118.7012 118.8868 113.6309 114.5444 111.811 110.8509 108.023 112.3334 109.3308 109.6672 106.4925 113.7837 108.3438 109.9507 108.9079 108.6354 106.9981 110.8669 112.5703 107.9437 109.1949 109.6617 106.4762 112.9186 110.2869 108.4862 108.08 110.0191 106.8793 113.6972 109.1746 105.8958 109.901 109.8606 108.1078 110.3932 113.9549 107.9026 108.6433 109.136 106.6609 122.4133 122.1653 115.421 109.0188 109.0049 113.6963 107.1767 108.9093 108.8338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 21 21 21 5 5 5 21 21 21 11 11 11 26 26 26 9 9 26 26 27 27 27 28 28 28 2 2 2 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 6 13 14 6 13 14 8 17 18 8 17 18 6 22 23 6 22 23 1 12 1 12 8 24 25 8 24 25 9 15 16 9 15 16 9 15 16 3 22 23 3 22 23 3 22 23 10 19 20 10 19 20 10 19 20 4 24 25 4 24 25 4 24 25 29 30 31 29 30 179.9086 -60.3278 56.828 52.3152 172.0787 -70.7654 -178.8819 -56.2327 60.9897 -51.2673 71.3818 -171.3957 108.4325 -128.4607 -12.282 -69.722 53.3848 169.5635 0.7901 -179.4606 178.9414 -1.3093 -59.2152 63.3572 -178.3995 170.5708 -66.8568 51.3864 179.921 58.6421 -57.974 60.9429 -60.336 -176.9521 -55.4719 -176.7508 66.6331 66.3588 -56.3497 -175.1798 -172.6772 64.6143 -54.2158 -56.4699 -179.1783 61.9916 -179.9631 59.005 -57.7379 55.4504 -65.5815 177.6757 -60.8639 178.1042 61.3614 -179.3776 54.9902 -60.9445 -57.1002 177.2676 61.3329 59.2609 -66.3713 177.694 -57.4613 59.2248 -179.1718 122.7888 -120.5252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546919 0.000000 2.326071 4.311245 0.000000 10.177928 4.928368 8.969136 0.000000 4.572430 1.456158 2.981359 6.187630 0.000000 3.553839 2.475836 2.451197 7.403981 1.530227 0.000000 6.669903 1.457831 5.206334 3.825648 2.400078 3.772334 0.000000 7.829181 2.477208 6.603512 2.451160 3.771922 4.952879 1.530266 0.000000 2.902969 3.840768 1.458742 8.721487 2.551247 1.529874 4.951316 6.284758 0.000000 9.073931 3.842302 7.692329 1.458720 4.951253 6.284884 2.551257 1.529850 7.502495 0.000000 1.228188 5.128287 1.376907 9.689633 3.991222 3.295233 6.076847 7.361912 2.488544 8.486429 0.000000 2.392737 5.970673 2.387281 10.132934 4.869914 4.539640 6.661843 7.953839 3.782569 8.898238 1.505326 0.000000 5.248256 2.099433 3.340117 6.373658 1.096971 2.148012 2.642788 4.067060 2.775627 5.070284 4.563727 5.400176 0.000000 4.303328 2.090904 2.629963 6.367509 1.096399 2.161290 2.631315 4.059717 2.780555 5.068392 3.529279 4.120147 1.769278 0.000000 4.309680 2.727185 3.388239 7.494877 2.159700 1.096985 4.076472 5.085589 2.148358 6.473284 4.226261 5.556306 2.485352 3.065787 0.000000 3.090141 2.708365 2.707209 7.483372 2.159322 1.097710 4.067531 5.071804 2.157645 6.469845 3.092703 4.341882 3.056552 2.515398 1.763064 0.000000 6.494394 2.103769 5.020267 4.112524 2.649046 4.077306 1.097117 2.151632 5.080236 2.776177 5.790238 6.140831 2.994247 2.403152 4.627990 4.274875 0.000000 7.155002 2.099415 5.424783 4.110450 2.641533 4.066176 1.096863 2.148108 5.075606 2.764761 6.472186 7.063390 2.407332 2.977936 4.261367 4.610343 1.770004 0.000000 7.631881 2.718895 6.702253 2.677329 4.071925 5.081825 2.156785 1.098247 6.471742 2.158143 7.272184 7.836024 4.615585 4.255608 5.283589 4.960530 2.493192 3.055075 0.000000 8.187894 2.706004 7.000364 2.689267 4.058695 5.061184 2.155964 1.098215 6.457522 2.158869 7.814396 8.567894 4.253417 4.597264 4.953718 5.238563 3.057045 2.494753 1.762564 0.000000 5.268281 1.019526 4.432679 5.031627 2.041776 2.676709 2.042539 2.677522 4.097452 4.105739 4.991807 5.812226 2.948351 2.400617 3.026925 2.476358 2.411624 2.948001 2.487106 2.997415 0.000000 3.861354 4.159406 2.070337 8.885004 2.803371 2.176487 5.101086 6.497273 1.094470 7.609652 3.303516 4.411784 2.579772 3.118287 2.516842 3.074698 5.287332 4.986902 6.855787 6.618438 4.644152 0.000000 2.611315 4.636952 2.092680 9.563998 3.494208 2.166798 5.869840 7.113274 1.094876 8.410207 2.632580 4.072838 3.766087 3.786351 2.464224 2.488960 6.054687 6.040821 7.225779 7.202170 4.774982 1.778949 0.000000 9.455140 4.148130 7.863592 2.096020 5.094409 6.483958 2.803096 2.167027 7.604924 1.095308 8.794684 9.224804 4.974296 5.280474 6.607141 6.841280 3.132317 2.567100 3.068866 2.507869 4.640397 7.553957 8.548662 0.000000 8.966581 4.149210 7.586920 2.091119 5.094966 6.491423 2.794531 2.165095 7.606778 1.095023 8.303946 8.535009 5.277712 4.973106 6.851545 6.622318 2.570089 3.106258 2.510484 3.068018 4.321250 7.752652 8.559136 1.769847 0.000000 3.209511 4.410561 1.015863 8.793472 3.034268 2.990163 5.044907 6.516837 2.130628 7.444202 2.075707 2.490256 3.193505 2.470236 3.940192 3.403268 4.734043 5.147132 6.712513 7.002092 4.659953 2.322344 2.952020 7.537281 7.255404 0.000000 10.441980 5.036173 9.244243 1.019232 6.350626 7.472312 4.086678 2.658123 8.837656 2.041610 10.015993 10.589587 6.478634 6.695051 7.413072 7.593182 4.605918 4.273722 2.986542 2.459996 5.198253 8.964681 9.627275 2.389463 2.940113 9.130783 0.000000 11.014071 5.793821 9.714242 1.019234 6.973703 8.262945 4.577041 3.338543 9.523358 2.037473 10.460984 10.818488 7.079382 7.088651 8.382434 8.386855 4.751679 4.727228 3.626446 3.610456 5.949875 9.630108 10.407764 2.354057 2.389247 9.459676 1.630809 0.000000 2.527738 6.655824 3.313961 10.702434 5.683134 5.258582 7.383902 8.574903 4.606016 9.541238 2.137880 1.093501 6.323100 4.943051 6.250406 4.865019 6.835952 7.891518 8.332572 9.207052 6.352507 5.344775 4.735382 9.960385 9.144046 3.553727 11.183454 11.404673 0.000000 3.039302 6.668814 2.725132 10.863035 5.439371 5.119880 7.307197 8.680901 4.103278 9.566577 2.136743 1.093456 5.786520 4.715031 6.087535 5.102183 6.790628 7.574196 8.663441 9.281030 6.636935 4.513555 4.361923 9.794819 9.197019 2.625379 11.314927 11.509829 1.782064 0.000000 3.147690 5.514355 2.606110 9.345920 4.510175 4.523939 6.006420 7.276768 4.021007 8.102028 2.144979 1.093917 5.052197 3.594613 5.604824 4.358778 5.359081 6.427401 7.165547 7.987102 5.366414 4.592688 4.553580 8.441749 7.653912 2.406257 9.870702 9.979237 1.777005 1.786503 0.000000 2.1572575 0.2327906 0.2226412 -9.92924 -9.91298 -9.91245 -9.91064 -9.89049 -9.88787 -9.88355 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2.173412 7.769945 1.107667 8.976818 9.354966 5.439211 5.163822 6.872955 6.650251 2.567812 3.194864 2.490879 3.094550 4.344168 7.936400 8.691669 1.786306 0.000000 3.228798 4.390232 1.020567 8.928985 3.031680 2.934351 5.164665 6.583976 2.158459 7.614355 2.083232 2.584113 3.345882 2.387080 3.940108 3.245162 4.893233 5.375237 6.696699 7.048019 4.611934 2.490029 2.988828 7.723252 7.440590 0.000000 11.122036 5.121367 9.556237 1.025384 6.503450 7.543681 4.178015 2.731909 8.977612 2.108828 10.600850 11.297832 6.668996 6.923551 7.423444 7.611227 4.692657 4.402273 3.017484 2.551868 5.204588 9.137298 9.705146 2.560171 2.989879 9.308385 0.000000 11.760794 5.872384 10.066822 1.024516 7.141422 8.355492 4.665293 3.401043 9.705616 2.118584 11.097547 11.589442 7.317973 7.316522 8.429290 8.401756 4.798837 4.904528 3.600021 3.720062 5.952781 9.864051 10.535713 2.592571 2.405193 9.669025 1.697551 0.000000 2.758110 6.711328 3.201353 10.916586 5.721925 5.179479 7.587026 8.719788 4.507661 9.798032 2.156767 1.103534 6.414485 5.036140 6.153355 4.744429 7.164810 8.140438 8.431822 9.277225 6.432853 5.291435 4.617310 10.199909 9.458817 3.363510 11.381281 11.641789 0.000000 2.768573 7.442074 3.187515 11.917218 6.206533 5.613281 8.323991 9.622993 4.501010 10.685244 2.156676 1.103651 6.639959 5.574093 6.513867 5.486611 7.950883 8.672890 9.510053 10.118694 7.376683 4.997753 4.533669 10.924612 10.392965 3.352549 12.345598 12.645643 1.776284 0.000000 3.370189 6.230199 2.579588 10.414968 5.057055 4.866450 6.904596 8.216727 4.053093 9.152489 2.216009 1.104323 5.523398 4.217063 5.908908 4.783424 6.393342 7.273180 8.130598 8.829010 6.209234 4.536776 4.500885 9.390862 8.773996 2.245287 10.920646 11.082618 1.796435 1.795684 0.000000 2.5322949 0.2063703 0.1994406 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= 154 154 154 154 154 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5267 LenP2D= 17195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.631917475594 -554.746454386911 -0.114536911317 -554.840257264932 -0.093802878021 -554.235937826550 0.604319438382 -554.919561479455 -0.683623652905 -554.968984236556 -0.049422757101 -554.976295903403 -0.007311666847 -554.976557300654 -0.000261397251 -554.976578816861 -0.000021516207 -554.976474692375 0.000104124486 -554.976474295490 0.000000396884 -554.976474830554 -0.000000535064 -554.976474860230 -0.000000029675 -554.976474870778 -0.000000010548 -554.976474871136 -0.000000000359 -554.976474871137 0.000000000000 -554.976474871 16 5.529928704998e+02 -2.693911295617e+03 8.857892393609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36987562e-01 -2.50832354e-01 1.94717308e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 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 0.014003843 0.029495317 -0.045324417 -0.005008771 0.013758485 0.000576508 0.004868473 0.008523078 0.002244921 -0.011588771 -0.003729332 -0.006937862 0.009591195 0.007397918 -0.004172708 -0.003766126 0.005589312 -0.001022833 -0.013242691 0.001285265 -0.004008625 0.002016476 -0.001075781 0.002426212 -0.004353530 -0.004842595 -0.002364876 0.008115824 0.001483383 -0.002209468 -0.010815948 -0.025349366 0.037714113 0.002104327 -0.010445285 -0.000557655 -0.004035025 0.003337435 0.006356510 0.008435343 -0.012678088 0.007235789 -0.004178146 0.005471476 -0.001777741 0.002943231 -0.002221905 -0.005584274 0.000698774 -0.014936880 0.007357699 0.001663613 0.004108786 0.006297923 -0.001769950 -0.003846796 -0.005592996 -0.000420582 0.006611133 -0.001459715 0.000712584 -0.001229246 -0.010826600 -0.001516903 0.006512002 0.005838268 0.004641741 0.001548492 -0.002942571 0.006803263 0.005790988 0.015155368 0.002281402 -0.007059992 0.001147668 0.000201485 -0.003575565 0.001548648 -0.001190430 0.009869703 -0.008057527 -0.009538316 -0.009373921 0.000496271 0.002545061 -0.001849168 -0.002322741 0.004308493 -0.002695791 0.006561145 -0.004509937 -0.005873061 0.004205566 0.045324417 0.009535046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.990777639224 -554.990831810585 -0.000054171361 -554.990830883694 0.000000926891 -554.990692511707 0.000138371987 -554.990692451792 0.000000059915 -554.990692576744 -0.000000124952 -554.990692607579 -0.000000030836 -554.990692615913 -0.000000008334 -554.990692616033 -0.000000000119 -554.990692616061 -0.000000000028 -554.990692616 10 5.521846366374e+02 -2.658818600398e+03 8.687967957421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722532 -14.023526 -13.978201 -13.969117 -9.996401 -9.930574 -9.922077 -9.919042 -9.917439 -9.900623 -9.896467 -9.888189 -0.936299 -0.838501 -0.820959 -0.794116 -0.711011 -0.683084 -0.659602 -0.610082 -0.569003 -0.546639 -0.529166 -0.519288 -0.455369 -0.444484 -0.427848 -0.418188 -0.414237 -0.406428 -0.397721 -0.391225 -0.375691 -0.359521 -0.348769 -0.343836 -0.342161 -0.332235 -0.317172 -0.304081 -0.302369 -0.298609 -0.288640 -0.285182 -0.211799 -0.195171 -0.171599 -0.167429 -0.014168 0.045738 0.061463 0.069758 0.091529 0.093956 0.100768 0.113583 0.116711 0.120153 0.133841 0.139718 0.145248 0.148895 0.153577 0.162703 0.166291 0.169149 0.172861 0.176394 0.187700 0.194179 0.199096 0.205445 0.216057 0.222811 0.230006 0.238045 0.245307 0.252917 0.254649 0.267319 0.273991 0.284224 0.289558 0.303199 0.310732 0.319086 0.326399 0.343866 0.350682 0.354049 0.376217 0.389664 0.391337 0.405152 0.412765 0.421378 0.455261 0.469884 0.479953 0.488009 0.506071 0.511780 0.528371 0.578320 0.594211 0.613098 0.633894 0.645771 0.667841 0.700413 0.754647 0.775843 0.800362 0.820908 0.828191 0.852272 0.874909 0.881118 0.915825 0.928073 0.944727 0.963117 0.983879 0.985153 0.990960 1.003331 1.007180 1.027725 1.045208 1.060627 1.074019 1.093154 1.119031 1.125154 1.146040 1.151811 1.169886 1.196275 1.225176 1.251771 1.263382 1.334994 1.411661 1.430059 1.568358 1.662393 22.394217 22.488202 22.533055 22.590741 22.607097 22.614569 22.650930 22.662647 31.465532 31.467945 31.524591 41.551857 29.117995 22.046286 22.048814 22.050146 15.959550 15.958894 15.959227 15.960450 15.959263 15.955490 15.957266 15.957277 2.448045 2.082274 1.756218 1.776807 1.462637 1.496147 1.508868 1.556804 1.582465 1.387814 1.395221 1.444261 1.222864 1.147047 1.224787 1.234471 1.193033 1.252605 1.252196 1.049808 1.266394 1.140997 1.269540 1.403469 1.172283 2.004100 1.432274 1.252250 1.288445 1.268010 1.531164 1.088627 1.981963 2.339503 1.615385 1.632882 2.105930 1.252987 1.125933 1.229390 1.188266 1.151789 1.097995 1.221310 1.053561 1.239056 1.202098 1.364470 1.186872 1.085477 1.046171 1.276894 1.114222 1.239218 1.387314 1.167844 1.115016 1.682547 1.168901 1.261245 1.531979 1.615948 1.833845 1.695119 1.473649 1.357772 1.576883 1.502764 1.206092 1.344217 1.183466 1.076817 1.173293 1.921486 1.587382 1.659210 1.848311 1.775596 1.959862 1.736628 2.127645 2.521068 1.892298 2.363990 2.398358 2.590580 1.626550 2.441787 3.243167 2.578491 2.191894 2.035723 2.139999 2.114101 2.042281 2.071292 2.156658 2.093228 2.309110 2.613624 2.646131 3.009282 2.571640 2.808273 2.974812 2.802663 2.795809 2.978587 3.252831 2.974510 2.916229 2.999180 2.571842 3.012278 2.714823 2.801268 2.674651 2.545974 2.610149 2.677199 2.561889 2.713791 2.622928 2.628460 2.694102 2.704642 2.775172 2.612237 2.987597 2.923465 3.413687 3.091968 3.548249 5.080928 57.407371 57.408738 57.412408 57.396313 57.386084 57.399971 57.378123 57.377712 80.074355 80.073919 80.072571 105.847164 5.521846366374D+02 PT1716.500S Wed Jul 5 02:30:59 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 29 30 31 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85922 0.97225 0.85783 1.14769 1.19286 1.03829 0.38747 0.37647 0.31124 1.15936 0.83098 0.83399 0.76653 0.91060 1.20357 0.92826 0.09611 0.42110 0.12679 1.15920 0.83118 0.82898 0.68783 1.03864 0.99126 1.07184 0.25992 0.18732 0.30892 1.15931 0.83121 0.83236 0.76614 0.93995 1.01359 1.12168 0.20476 0.25059 0.45109 1.17435 0.81428 0.73181 0.60890 0.81883 0.91997 0.88448 0.04130 0.20969 0.14707 1.17429 0.81421 0.72549 0.61782 0.85381 0.92222 0.88496 0.05020 0.18369 0.14811 1.17434 0.81428 0.73088 0.61734 0.82772 0.91072 0.88546 0.04103 0.20776 0.14415 1.17430 0.81420 0.72616 0.60817 0.85465 0.91985 0.88532 0.07625 0.16683 0.15063 1.17430 0.81428 0.73000 0.63804 0.90707 0.78766 0.94216 0.10322 0.08423 0.19679 1.17436 0.81433 0.73088 0.61284 0.81329 0.93364 0.86788 0.06696 0.21911 0.13769 1.17460 0.81426 0.79630 0.22063 0.79773 0.87907 0.78816 0.10154 0.07958 0.09506 1.17420 0.81434 0.72746 0.70667 0.93189 0.87472 0.92765 0.23028 0.15808 0.22271 0.51580 0.27978 0.51356 0.32560 0.51024 0.26654 0.51148 0.28341 0.51255 0.31714 0.51597 0.28056 0.51119 0.28180 0.51170 0.28160 0.50578 0.25273 0.51348 0.28174 0.50659 0.23088 0.51416 0.31129 0.51629 0.28153 0.49785 0.20735 0.50274 0.23619 0.50364 0.22389 0.50428 0.24291 0.50411 0.24187 0.51099 0.28271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.275840 -0.277297 -0.365097 -0.570674 -0.350689 -0.374786 -0.353680 -0.376353 -0.377754 -0.370982 0.253062 -0.767995 0.204425 0.160843 0.223217 0.205113 0.170313 0.203469 0.207012 0.206694 0.241490 0.204772 0.262531 0.174552 0.202173 0.294798 0.261070 0.272474 0.252812 0.254023 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0.000006479 0.000066504 0.000088606 0.000090705 -0.000139674 -0.000114182 -0.000063695 0.000058272 -0.000002802 0.000005699 0.000006286 0.000001351 0.000001777 0.000010117 0.000013187 0.000008760 0.000007386 -0.000001156 -0.000002955 0.000007804 0.000000079 -0.000009218 0.000010181 0.000001452 0.000004901 0.000010926 0.000002003 -0.000002724 0.000000737 0.000001117 -0.000001484 0.000001673 -0.000001066 0.000020845 -0.000012232 -0.000017114 -0.000008680 0.000005688 0.000009908 0.000000019 0.000002517 -0.000008309 -0.000003940 -0.000012691 0.000003382 -0.000007048 -0.000012497 0.000021151 -0.000009257 0.000003770 0.000016741 0.000012635 -0.000015311 -0.000004203 -0.000006727 0.000008770 0.000033790 0.000018421 -0.000013620 0.000042277 0.000025051 -0.000021497 0.000026320 0.000011891 -0.000011721 154.1051 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000129852 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7464.inp" -scrdir="/scratch/" chk=000129852-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 000129852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000120 0.000042 0.084833 0.026299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.997548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.8464690471 158 364 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.099410 0.000000 2.330020 4.482137 0.000000 10.892405 4.965480 9.259944 0.000000 5.006224 1.475985 3.146638 6.294347 0.000000 3.846149 2.484904 2.528501 7.440640 1.541575 0.000000 7.332958 1.478908 5.497345 3.861832 2.492777 3.841565 0.000000 8.477060 2.486508 6.840379 2.479067 3.839757 4.964855 1.540352 0.000000 2.863892 3.878551 1.473960 8.831022 2.586079 1.545760 5.076518 6.355150 0.000000 9.796358 3.868714 8.013935 1.477018 5.059761 6.342916 2.568948 1.541793 7.639125 0.000000 1.269089 5.569316 1.388835 10.284762 4.366320 3.534007 6.643484 7.893162 2.508864 9.103141 0.000000 2.451562 6.455913 2.466915 10.858849 5.292106 4.775022 7.324815 8.584684 3.862938 9.651950 1.528023 0.000000 5.559745 2.103190 3.547701 6.513859 1.109671 2.177233 2.736593 4.152364 2.840942 5.210391 4.891418 5.829872 0.000000 4.843879 2.168340 2.800566 6.554059 1.123691 2.192062 2.783491 4.203338 2.809141 5.250127 3.977466 4.618797 1.789422 0.000000 4.481148 2.707640 3.457555 7.471810 2.162181 1.106678 4.102092 5.046212 2.173196 6.475758 4.395087 5.745293 2.491194 3.096224 0.000000 3.577407 2.728149 2.751488 7.474243 2.184363 1.108522 4.125298 5.056158 2.171009 6.489787 3.398964 4.572348 3.097142 2.571305 1.780683 0.000000 7.312446 2.172302 5.390636 4.145480 2.782804 4.211584 1.121728 2.183378 5.273197 2.780375 6.482124 6.938261 3.114935 2.601718 4.719522 4.407910 0.000000 7.739587 2.104307 5.755731 4.182386 2.741046 4.150591 1.109155 2.180047 5.228378 2.825456 7.019017 7.742163 2.515430 3.127620 4.294013 4.684120 1.787243 0.000000 8.325347 2.742266 6.894614 2.684040 4.129208 5.071001 2.187377 1.108232 6.510192 2.160058 7.799199 8.436074 4.691142 4.395104 5.226201 4.916928 2.559693 3.101871 0.000000 8.718539 2.704367 7.184951 2.731533 4.103022 5.039288 2.164310 1.108492 6.483817 2.185411 8.256843 9.106842 4.308679 4.715884 4.874890 5.192723 3.092495 2.504781 1.780540 0.000000 5.931868 1.030574 4.606608 5.022077 2.084004 2.656560 2.086100 2.650639 4.121756 4.110210 5.494827 6.343601 2.975262 2.554874 2.945828 2.459898 2.563016 2.975291 2.468949 2.925159 0.000000 3.694848 4.180306 2.115443 9.019618 2.814802 2.187500 5.217385 6.576980 1.108649 7.763308 3.265945 4.492082 2.617821 3.108241 2.540363 3.092921 5.456599 5.132043 6.906638 6.656075 4.658131 0.000000 2.369159 4.664040 2.069193 9.623055 3.528332 2.183217 5.975237 7.146783 1.103608 8.507935 2.533861 4.044183 3.815009 3.837146 2.469389 2.516340 6.245152 6.165479 7.229755 7.179153 4.778689 1.790978 0.000000 10.090524 4.140850 8.168110 2.185667 5.168025 6.529877 2.767411 2.175669 7.728591 1.119372 9.357150 9.938053 5.077118 5.405949 6.607437 6.855945 3.051909 2.562541 3.082312 2.553133 4.623226 7.691857 8.637898 0.000000 9.764315 4.175625 7.940521 2.101034 5.213006 6.564433 2.817734 2.173413 7.769945 1.107667 8.976818 9.354966 5.439211 5.163822 6.872955 6.650250 2.567812 3.194864 2.490879 3.094550 4.344168 7.936400 8.691669 1.786306 0.000000 3.228798 4.390231 1.020567 8.928985 3.031679 2.934351 5.164665 6.583975 2.158459 7.614355 2.083233 2.584114 3.345881 2.387080 3.940107 3.245162 4.893233 5.375236 6.696699 7.048018 4.611934 2.490029 2.988828 7.723252 7.440590 0.000000 11.122036 5.121367 9.556238 1.025384 6.503450 7.543682 4.178016 2.731910 8.977612 2.108829 10.600850 11.297833 6.668997 6.923551 7.423444 7.611227 4.692657 4.402274 3.017484 2.551869 5.204588 9.137299 9.705146 2.560171 2.989879 9.308385 0.000000 11.760794 5.872384 10.066823 1.024516 7.141422 8.355492 4.665294 3.401044 9.705617 2.118585 11.097547 11.589443 7.317973 7.316522 8.429290 8.401756 4.798838 4.904528 3.600021 3.720063 5.952782 9.864051 10.535714 2.592571 2.405193 9.669025 1.697551 0.000000 2.758109 6.711328 3.201353 10.916586 5.721925 5.179479 7.587026 8.719788 4.507661 9.798032 2.156767 1.103533 6.414485 5.036140 6.153354 4.744429 7.164810 8.140438 8.431822 9.277225 6.432854 5.291435 4.617310 10.199909 9.458817 3.363510 11.381282 11.641789 0.000000 2.768573 7.442074 3.187515 11.917219 6.206533 5.613281 8.323992 9.622994 4.501010 10.685245 2.156677 1.103652 6.639959 5.574094 6.513867 5.486611 7.950883 8.672891 9.510054 10.118694 7.376684 4.997753 4.533669 10.924612 10.392966 3.352550 12.345599 12.645644 1.776284 0.000000 3.370189 6.230199 2.579588 10.414968 5.057055 4.866450 6.904596 8.216726 4.053092 9.152489 2.216009 1.104323 5.523398 4.217063 5.908907 4.783424 6.393342 7.273180 8.130598 8.829009 6.209234 4.536776 4.500884 9.390862 8.773996 2.245287 10.920646 11.082619 1.796435 1.795684 0.000000 C8H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,8,6,10,7,5,9,11,4,2,3,1/CRV:8.3,12.1/rA:31O1NNNCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s3s6;s4s8;s1s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s3;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5322947 0.2063703 0.1994406 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= 6105 NPrTT= 30199 LenC2= 5267 LenP2D= 17195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.658881152385 -554.760483594148 -0.101602441763 -554.817944546906 -0.057460952758 -554.376499531872 0.441445015034 -554.956745083076 -0.580245551204 -554.987941295358 -0.031196212281 -554.990688572855 -0.002747277498 -554.990770292510 -0.000081719654 -554.990777471928 -0.000007179419 -554.990695317013 0.000082154915 -554.990695311397 0.000000005616 -554.990695370510 -0.000000059112 -554.990695382118 -0.000000011608 -554.990695390952 -0.000000008834 -554.990695391109 -0.000000000157 -554.990695391119 -0.000000000010 -554.990695391 16 5.521846384899e+02 -2.658818625601e+03 8.687968226726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914453. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.23D+02 5.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 3.09D+01 1.79D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 4.56D-02 2.45D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 1.62D-05 4.02D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 4.93D-10 2.58D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 1.43D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.365 -2.209 102.068 5.483 3.427 94.530 186.830 1.818 164.144 21.886 11.829 168.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.300S Wed Jul 5 02:35:33 2017 -18.72253 -14.02352 -13.97820 -13.96912 -9.99640 -9.93057 -9.92208 -9.91904 -9.91744 -9.90062 -9.89647 -9.88819 -0.93630 -0.83850 -0.82096 -0.79412 -0.71101 -0.68308 -0.65960 -0.61008 -0.56900 -0.54664 -0.52917 -0.51929 -0.45537 -0.44448 -0.42785 -0.41819 -0.41424 -0.40643 -0.39772 -0.39122 -0.37569 -0.35952 -0.34877 -0.34384 -0.34216 -0.33223 -0.31717 -0.30408 -0.30237 -0.29861 -0.28864 -0.28518 -0.21180 -0.19517 -0.17160 -0.16743 -0.01417 0.04574 0.06146 0.06976 0.09153 0.09396 0.10077 0.11359 0.11671 0.12016 0.13385 0.13972 0.14526 0.14890 0.15358 0.16271 0.16630 0.16916 0.17286 0.17640 0.18770 0.19418 0.19910 0.20545 0.21606 0.22281 0.23001 0.23805 0.24531 0.25293 0.25466 0.26733 0.27399 0.28423 0.28957 0.30320 0.31074 0.31909 0.32640 0.34388 0.35068 0.35405 0.37622 0.38966 0.39134 0.40515 0.41277 0.42138 0.45526 0.46989 0.47996 0.48801 0.50607 0.51177 0.52838 0.57833 0.59420 0.61308 0.63389 0.64577 0.66785 0.70042 0.75464 0.77585 0.80037 0.82091 0.82819 0.85228 0.87492 0.88112 0.91582 0.92808 0.94473 0.96312 0.98388 0.98515 0.99096 1.00333 1.00718 1.02772 1.04521 1.06063 1.07402 1.09315 1.11903 1.12515 1.14604 1.15181 1.16988 1.19628 1.22517 1.25177 1.26339 1.33499 1.41166 1.43006 1.56836 1.66238 22.39423 22.48820 22.53305 22.59074 22.60710 22.61456 22.65093 22.66264 31.46554 31.46795 31.52459 41.55186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.275815 -0.277314 -0.365106 -0.570691 -0.350717 -0.374776 -0.353691 -0.376323 -0.377739 -0.370918 0.253039 -0.767928 0.204431 0.160851 0.223228 0.205108 0.170316 0.203472 0.206996 0.206683 0.241497 0.204762 0.262539 0.174533 0.202156 0.294790 0.261070 0.272472 0.252794 0.253997 0.206284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.275815 -0.035818 -0.070317 -0.037149 0.014564 0.053560 0.020096 0.037357 0.089563 0.005771 0.253039 -0.054852 0.00000 1.23353122e+00 8.21787932e-01 1.38861327e+00 1.45365209e+02 -2.20928484e+00 1.02067815e+02 5.48319078e+00 3.42730479e+00 9.45301927e+01 -11.3233 -3.7858 -0.0009 -0.0007 -0.0007 7.6188 14.8537 26.4062 36.7383 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 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|A|A|A|A|A|A|A|A|A 12.8140 26.0862 36.5548 62.7992 77.7455 81.1415 100.8403 120.5179 147.3535 159.4732 174.6200 226.6555 250.4397 295.1180 333.5963 380.7359 441.1466 479.4591 506.6822 553.1038 592.0839 607.0924 607.3561 672.4945 761.7443 771.7188 838.6321 872.1349 905.0281 956.0187 963.4680 988.8991 1018.7956 1039.6932 1050.9623 1068.9195 1096.2653 1107.6424 1110.5538 1132.1871 1151.3362 1153.6154 1197.8703 1234.8188 1244.6573 1260.9667 1268.4180 1275.5893 1280.7297 1295.8814 1319.4912 1354.7761 1360.1902 1386.8216 1388.6537 1395.2820 1449.6305 1451.4904 1457.2145 1460.4465 1467.7648 1468.9119 1484.9946 1488.2421 1492.8134 1500.4923 1622.2783 1639.7946 2812.2319 2838.4642 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