Gaussian 09 GINC-KIMIK2022 CBGUSER 000245718 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8712.inp" -scrdir="/scratch/" chk=000245718.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245718 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 3 10 11 5 5 7 8 9 6 10 17 18 19 20 21 22 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2031 1.3963 1.4436 1.4383 1.315 1.519 1.5391 1.5391 1.5366 1.5182 1.5237 1.1067 1.1068 1.0965 1.0964 1.0941 1.0941 1.0964 1.0965 1.0974 1.0974 1.0941 1.407 1.4084 1.396 1.0936 1.3948 1.0904 1.3979 1.09 1.3992 1.0896 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 10 2 5 5 5 7 7 8 3 3 4 5 5 5 10 10 17 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 5 7 8 9 8 9 9 4 6 6 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 6 6 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 111.8642 119.46 128.6758 109.4514 108.2387 108.3063 110.4107 110.4398 109.7194 109.7017 125.2196 111.743 123.0374 102.5977 112.7163 112.7206 111.2607 111.2479 106.4157 111.4389 110.8735 112.2922 107.0812 107.8237 107.0763 112.2955 111.445 110.8676 107.8391 107.0611 107.0768 111.5663 111.5655 111.535 106.5446 107.6937 107.6853 125.8225 129.8338 104.3437 119.0821 120.3533 120.5646 119.1413 120.9416 119.9171 119.2083 120.5172 120.2746 120.7315 119.3042 119.9643 120.6581 119.465 119.8769 119.6963 120.177 120.1267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 11 3 3 11 11 3 3 10 10 2 2 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 3 4 4 4 5 5 17 17 18 18 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 10 10 10 10 11 11 11 11 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 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 1 6 1 6 12 13 12 13 4 6 3 6 3 6 3 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 17 18 10 17 18 1 2 1 2 1 2 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -0.0093 179.9932 -179.9935 0.0118 0.0037 -179.991 179.9723 -0.0283 -0.0247 179.9747 179.9302 0.0025 -119.4728 60.447 120.7704 -59.3098 0.6386 -179.4415 57.3598 176.5341 -63.7307 175.7676 -65.058 54.6772 -63.1832 55.9911 175.7263 63.8565 -57.2606 -176.4295 -54.5101 -175.6272 65.2039 -175.5697 63.3131 -55.8557 59.5305 -59.512 -179.9851 178.7478 59.7053 -60.7678 -59.759 -178.8016 60.7254 0.0046 119.7643 -119.742 -179.9249 -60.1652 60.3284 179.9962 -0.0094 59.2292 -120.7764 -59.238 120.7565 -179.9986 0.0029 0.0021 -179.9965 179.9996 0.0001 -0.001 179.9995 -0.0016 179.9968 179.9969 -0.0047 -0.0005 179.9983 179.999 -0.0022 0.0001 -179.9995 -179.9983 0.0021 0.001 -179.9994 -179.9978 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7517 LenP2D= 24940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00281 0.00287 0.00514 0.00628 0.00808 0.01168 0.01184 0.01411 0.01750 0.02004 0.02060 0.02074 0.02107 0.02108 0.02120 0.02129 0.02133 0.02881 0.04721 0.05150 0.05351 0.05353 0.05450 0.05553 0.05574 0.05592 0.05600 0.05603 0.06952 0.08471 0.09981 0.14664 0.15010 0.15120 0.15368 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16015 0.16116 0.17419 0.21784 0.22006 0.22777 0.23750 0.24971 0.25045 0.25503 0.28011 0.28397 0.28611 0.28953 0.29810 0.30491 0.31535 0.32967 0.33107 0.33966 0.33975 0.34077 0.34080 0.34097 0.34182 0.34319 0.34341 0.34379 0.34733 0.34764 0.34831 0.35057 0.35420 0.37982 0.40173 0.40663 0.41302 0.43961 0.45625 0.46085 0.47536 0.50264 0.59824 0.82470 RFO step: Lambda=-2.65374141D-07. 1 2 0.00037480 0.00000008 0.00000012 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.38039 2.71817 2.67139 2.70121 2.49794 2.87550 2.94666 2.94644 2.92684 2.86337 2.90299 2.08739 2.08744 2.08806 2.08833 2.08916 2.08917 2.08810 2.08829 2.08548 2.08544 2.08865 2.68452 2.68314 2.66673 2.06320 2.66385 2.06367 2.67096 2.07066 2.67288 2.07076 2.06973 1.96293 2.06246 2.25780 1.88251 1.89963 1.90008 1.93353 1.90513 1.91250 1.91269 2.12929 1.95862 2.19527 1.79391 1.97871 1.97824 1.92332 1.92289 1.86680 1.93809 1.91255 1.95187 1.88680 1.89254 1.87993 1.95188 1.93827 1.91249 1.89254 1.87989 1.88669 1.94115 1.94119 1.91257 1.87669 1.89545 1.89548 2.22349 2.23288 1.82681 2.10366 2.08140 2.09812 2.08099 2.09130 2.11089 2.08749 2.08014 2.11556 2.11232 2.07578 2.09509 2.10689 2.08072 2.09558 2.08056 2.10148 2.10115 0.00011 -3.14124 -3.14107 -0.00001 0.00025 3.14130 -3.14137 0.00026 0.00051 -3.14104 3.14084 -0.00017 -2.09975 1.04117 2.10856 -1.03370 0.00414 -3.13812 1.05899 -3.14100 -1.05767 3.13070 -1.06929 1.01404 -1.05781 1.02539 3.10871 1.05906 -1.05774 -3.14089 -1.01237 -3.12917 1.07087 -3.10693 1.05946 -1.02369 1.04593 -1.04537 -3.14135 -3.14103 1.05086 -1.04512 -1.05098 3.14091 1.04493 0.00015 2.07587 -2.07481 -3.14083 -1.06511 1.06739 3.14097 -0.00008 1.02695 -2.11410 -1.02894 2.11319 -3.14158 -0.00001 -0.00003 3.14154 3.14157 0.00003 0.00001 -3.14152 0.00001 -3.14158 -3.14156 0.00003 0.00002 -3.14156 3.14155 -0.00002 0.00002 -3.14158 -3.14157 0.00001 -0.00003 3.14157 3.14154 -0.00005 0.00002 0.00005 0.00020 -0.00007 -0.00004 0.00013 -0.00002 -0.00001 0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00005 0.00007 0.00006 0.00006 0.00005 0.00007 0.00004 0.00004 0.00008 0.00008 0.00001 0.00002 -0.00001 0.00007 0.00001 0.00010 0.00003 0.00005 0.00003 0.00004 -0.00004 -0.00001 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00004 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00045 0.00046 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00012 -0.00001 0.00006 0.00001 0.00001 0.00007 0.00008 0.00010 0.00010 0.00007 0.00008 0.00005 0.00005 0.00008 0.00005 0.00009 0.00007 -0.00001 0.00007 0.00001 0.00010 0.00004 0.00008 0.00005 0.00005 -0.00001 0.00015 -0.00014 0.00014 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00006 -0.00002 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00006 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00010 0.00004 0.00005 0.00006 -0.00012 0.00023 -0.00012 0.00008 -0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00005 -0.00007 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00016 -0.00018 -0.00031 0.00028 -0.00029 0.00030 -0.00001 -0.00001 -0.00004 -0.00003 0.00005 -0.00004 0.00001 0.00011 0.00001 0.00011 0.00000 0.00010 0.00030 0.00030 0.00027 0.00032 0.00032 0.00029 0.00033 0.00032 0.00030 -0.00028 -0.00031 -0.00031 -0.00030 -0.00033 -0.00032 -0.00030 -0.00033 -0.00033 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00020 0.00014 0.00020 0.00011 0.00005 0.00010 0.00032 -0.00027 0.00035 -0.00024 0.00032 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00038 0.00019 -0.00013 -0.00008 0.00041 -0.00011 -0.00008 -0.00007 -0.00006 0.00016 -0.00001 -0.00002 0.00008 0.00013 0.00008 0.00008 0.00008 0.00013 0.00007 0.00007 0.00014 0.00010 -0.00007 -0.00003 0.00000 0.00007 0.00002 0.00012 0.00003 0.00001 0.00004 0.00005 -0.00009 -0.00012 0.00022 -0.00001 0.00019 0.00014 -0.00004 -0.00004 -0.00012 -0.00013 -0.00002 0.00009 -0.00008 0.00005 -0.00005 0.00000 -0.00009 -0.00005 0.00013 -0.00005 0.00005 0.00002 -0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00003 0.00005 -0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00007 0.00011 -0.00004 0.00003 -0.00010 0.00007 -0.00002 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00010 0.00009 -0.00011 -0.00005 -0.00009 -0.00003 0.00010 0.00009 0.00007 0.00007 0.00000 -0.00011 -0.00019 -0.00006 -0.00033 -0.00020 -0.00023 -0.00011 -0.00063 -0.00065 -0.00067 -0.00037 -0.00039 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-0.00001 0.00002 -0.00006 -0.00006 -0.00009 0.00006 0.00008 0.00008 -0.00019 0.00034 -0.00015 0.00011 -0.00013 0.00003 0.00000 0.00007 -0.00007 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 -0.00005 -0.00009 -0.00042 0.00022 -0.00038 0.00026 0.00008 0.00008 0.00004 0.00004 0.00005 -0.00015 -0.00018 0.00005 -0.00032 -0.00009 -0.00023 0.00000 -0.00034 -0.00035 -0.00039 -0.00005 -0.00007 -0.00011 -0.00031 -0.00033 -0.00037 0.00045 0.00039 0.00041 0.00015 0.00009 0.00011 0.00039 0.00033 0.00036 0.00002 0.00003 0.00003 0.00015 0.00016 0.00016 -0.00006 -0.00005 -0.00006 0.00028 0.00011 0.00030 0.00007 -0.00010 0.00009 0.00036 -0.00028 0.00047 -0.00017 0.00037 -0.00028 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38032 2.71810 2.67204 2.70104 2.49786 2.87590 2.94659 2.94638 2.92688 2.86330 2.90321 2.08738 2.08743 2.08821 2.08853 2.08934 2.08935 2.08824 2.08850 2.08560 2.08556 2.08887 2.68468 2.68315 2.66678 2.06320 2.66399 2.06371 2.67118 2.07073 2.67297 2.07085 2.06983 1.96282 2.06249 2.25788 1.88263 1.89983 1.90024 1.93346 1.90506 1.91239 1.91256 2.12929 1.95871 2.19518 1.79395 1.97865 1.97824 1.92318 1.92284 1.86698 1.93805 1.91253 1.95187 1.88681 1.89261 1.87991 1.95187 1.93822 1.91246 1.89262 1.87988 1.88672 1.94109 1.94113 1.91248 1.87674 1.89554 1.89556 2.22330 2.23322 1.82666 2.10377 2.08127 2.09815 2.08100 2.09137 2.11082 2.08748 2.08012 2.11558 2.11230 2.07575 2.09514 2.10690 2.08066 2.09563 2.08054 2.10151 2.10113 0.00006 -3.14133 -3.14149 0.00021 -0.00013 3.14157 -3.14129 0.00034 0.00055 -3.14101 3.14089 -0.00032 -2.09993 1.04122 2.10824 -1.03379 0.00391 -3.13812 1.05865 -3.14135 -1.05807 3.13064 -1.06936 1.01393 -1.05812 1.02506 3.10835 1.05950 -1.05735 -3.14048 -1.01223 -3.12909 1.07098 -3.10654 1.05979 -1.02333 1.04595 -1.04534 -3.14132 -3.14087 1.05102 -1.04496 -1.05104 3.14085 1.04487 0.00043 2.07599 -2.07451 -3.14076 -1.06520 1.06748 3.14133 -0.00036 1.02742 -2.11427 -1.02858 2.11291 -3.14159 -0.00003 -0.00003 3.14152 3.14158 0.00003 0.00002 -3.14152 0.00001 -3.14159 -3.14154 0.00005 0.00001 -3.14156 3.14155 -0.00002 0.00002 -3.14159 -3.14157 0.00002 -0.00003 3.14157 3.14154 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000030 0.001705 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.485031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 3 10 11 5 5 7 8 9 6 10 17 18 19 20 21 22 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2596 1.4384 1.4136 1.4294 1.3219 1.5216 1.5593 1.5592 1.5488 1.5152 1.5362 1.1046 1.1046 1.105 1.1051 1.1055 1.1055 1.105 1.1051 1.1036 1.1036 1.1053 1.4206 1.4199 1.4112 1.0918 1.4096 1.092 1.4134 1.0957 1.4144 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 10 2 5 5 5 7 7 8 3 3 4 5 5 5 10 10 17 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 5 7 8 9 8 9 9 4 6 6 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 6 6 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 112.4676 118.17 129.3624 107.8596 108.8407 108.8664 110.7829 109.1556 109.5781 109.5889 121.9992 112.2208 125.7799 102.7833 113.3716 113.3451 110.1982 110.1733 106.96 111.0446 109.5808 111.834 108.1055 108.4343 107.7123 111.8345 111.0545 109.5775 108.4347 107.71 108.0996 111.2197 111.2221 109.5823 107.5262 108.6014 108.6032 127.3966 127.9347 104.6686 120.5311 119.2555 120.2134 119.2322 119.8229 120.9449 119.6041 119.1831 121.2128 121.0268 118.9332 120.04 120.7161 119.2162 120.0677 119.2074 120.4057 120.3869 -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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 11 3 3 11 11 3 3 10 10 2 2 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 3 4 4 4 5 5 17 17 18 18 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 10 10 10 10 11 11 11 11 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 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 1 6 1 6 12 13 12 13 4 6 3 6 3 6 3 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 17 18 10 17 18 1 2 1 2 1 2 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 0.0066 -179.9796 -179.9699 -0.0008 0.0143 179.9834 -179.9872 0.015 0.0294 -179.9684 179.9569 -0.0096 -120.3071 59.6547 120.8115 -59.2268 0.2373 -179.8009 60.6755 -179.9658 -60.6001 179.3757 -61.2657 58.1001 -60.6083 58.7503 178.116 60.6794 -60.6042 -179.9596 -58.0047 -179.2883 61.3563 -178.0141 60.7023 -58.6531 59.9273 -59.8954 -179.986 -179.9676 60.2097 -59.8809 -60.2167 179.9606 59.87 0.0089 118.9388 -118.878 -179.9561 -61.0261 61.1571 179.9645 -0.0044 58.8399 -121.1289 -58.9542 121.077 -179.9994 -0.0007 -0.0016 179.9971 179.9986 0.0019 0.0008 -179.9959 0.0007 -179.9995 -179.998 0.0018 0.0009 -179.9979 179.9975 -0.0012 0.001 -179.9994 -179.9988 0.0008 -0.0018 179.9986 179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358940 0.000000 3.503777 1.396336 0.000000 5.001361 3.687243 2.518057 0.000000 3.560880 2.214023 1.315000 1.519017 0.000000 2.473415 2.344258 2.348028 2.669620 1.518186 0.000000 5.485453 4.522014 3.528277 1.539095 2.477832 3.149808 0.000000 5.482159 4.528614 3.537974 1.539055 2.478855 3.141034 2.528230 0.000000 6.032542 4.223384 2.837014 1.536633 2.509328 3.958403 2.515163 2.514856 0.000000 1.203131 1.443607 2.352685 3.846458 2.373950 1.523705 4.441566 4.439981 4.830640 0.000000 3.050155 1.438318 2.448268 4.946446 3.559687 3.762074 5.810387 5.820824 5.185114 2.597663 0.000000 2.902025 2.452671 3.724242 6.136637 4.664390 4.472718 6.905444 6.913770 6.530838 3.026062 1.406973 0.000000 4.440509 2.469741 2.836761 5.277682 4.138039 4.760018 6.227086 6.242089 5.095830 3.847364 1.408387 2.445079 0.000000 4.232458 3.727355 4.865024 7.354297 5.930427 5.854607 8.153562 8.164288 7.570584 4.421553 2.416889 1.396007 2.802965 0.000000 5.392977 3.738170 4.231388 6.661661 5.529907 6.073924 7.593210 7.609397 6.387620 5.012960 2.417909 2.804500 1.394812 2.418633 0.000000 5.316843 4.233915 5.075839 7.586674 6.298251 6.541135 8.460703 8.474904 7.517757 5.251757 2.795652 2.428491 2.427630 1.397931 1.399155 0.000000 2.865166 3.115561 3.112920 3.010618 2.197152 1.106741 2.916230 3.590929 4.387893 2.183926 4.476842 5.090693 5.490406 6.466358 6.781473 7.205351 0.000000 2.865020 3.115318 3.112841 3.011760 2.197217 1.106758 3.608783 2.907080 4.382837 2.183778 4.476504 5.090502 5.489896 6.466103 6.780958 7.204947 1.772599 0.000000 5.473658 4.397939 3.471532 2.191950 2.714448 3.420649 1.096451 3.492025 2.800968 4.456839 5.556742 6.640515 5.905662 7.820982 7.213724 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3.682475 4.443111 2.179862 4.451457 5.111072 5.451262 6.498644 6.767131 7.226432 0.000000 2.871218 3.096015 3.121089 3.070025 2.200596 1.104624 3.689575 3.010877 4.441063 2.179562 4.450961 5.110568 5.450863 6.498186 6.766755 7.226019 1.775440 0.000000 5.618377 4.476762 3.507991 2.211285 2.770006 3.513246 1.104955 3.515684 2.800337 4.555903 5.610090 6.741862 5.899819 7.909914 7.212801 8.127803 3.195847 4.242990 0.000000 6.673966 5.592298 4.453978 2.192641 3.466759 4.243641 1.105095 2.781869 2.762801 5.581455 6.825628 8.019951 7.070864 9.231468 8.427998 9.424606 4.051760 4.581558 1.789164 0.000000 5.274097 4.746050 3.982967 2.221696 2.781532 2.931946 1.105537 2.790312 3.517610 4.346699 6.103783 7.095893 6.691343 8.413616 8.078515 8.857706 2.460603 3.266858 1.793237 1.785170 0.000000 5.274690 4.750017 3.987339 2.221602 2.782576 2.929382 2.789523 1.105542 3.517634 4.347691 6.109482 7.100992 6.698724 8.419813 8.086592 8.865238 3.256811 2.461006 3.812131 3.131034 2.581942 0.000000 5.616208 4.481145 3.514347 2.211320 2.769974 3.507195 3.515792 1.104973 2.801367 4.554568 5.617844 6.747920 5.911719 7.918114 7.225833 8.139056 4.233868 3.185962 4.383419 3.800814 3.812427 1.793260 0.000000 6.673723 5.594435 4.456639 2.192482 3.466927 4.241602 2.782547 1.105078 2.762050 5.581444 6.829203 8.022991 7.076091 9.235462 8.433854 9.429845 4.576071 4.050293 3.800856 2.565432 3.133330 1.785135 1.789097 0.000000 6.136720 4.118858 2.737366 2.203191 2.794011 4.253189 3.513446 2.796554 1.103591 4.896431 4.875437 6.261673 4.584434 7.187272 5.800389 7.005438 4.930441 4.595691 3.818617 3.782919 4.386460 3.827056 2.604738 3.120537 0.000000 6.137038 4.116624 2.733921 2.203204 2.793786 4.254797 2.796388 3.513460 1.103568 4.896503 4.871587 6.258717 4.578181 7.183361 5.793805 7.000020 4.601401 4.930053 2.603505 3.121582 3.826523 4.386411 3.819453 3.782297 1.780250 0.000000 7.097011 5.312081 3.888592 2.183561 3.481200 4.852368 2.769413 2.769458 1.105269 5.848783 6.246648 7.625205 6.043287 8.630989 7.285548 8.497170 5.198985 5.197630 3.139850 2.532079 3.782329 3.781921 3.141149 2.531258 1.793794 1.793796 0.000000 2.223919 2.704670 4.133002 6.327658 4.812236 4.266011 7.039875 7.042098 6.922956 2.730110 2.180088 1.091800 3.449512 2.183566 3.922879 3.450823 4.769144 4.768617 6.862698 8.116920 6.983676 6.987258 6.865676 8.118745 6.748590 6.746965 8.016264 0.000000 4.980973 2.667122 2.405945 4.555571 3.710066 4.652206 5.593860 5.601306 4.090396 4.078742 2.172710 3.445428 1.092049 3.916187 2.185217 3.449893 5.381740 5.381412 5.310474 6.362094 6.227932 6.235679 5.324058 6.367902 3.657181 3.649294 5.100343 4.342180 0.000000 4.725114 4.636203 5.879880 8.312986 6.868355 6.624349 9.115118 9.119519 8.566874 5.118077 3.431831 2.165234 3.919972 1.095747 3.435124 2.179223 7.162694 7.162237 8.807315 10.154113 9.224513 9.230273 8.814428 10.157735 8.234636 8.231255 9.668426 2.502807 5.011879 0.000000 6.503414 4.622801 4.833104 7.065985 6.154833 6.887829 8.058518 8.066749 6.502555 5.956214 3.435260 3.926887 2.166988 3.435198 1.095800 2.180478 7.592734 7.592411 7.667218 8.821934 8.674397 8.683223 7.682177 8.828633 5.976458 5.968785 7.438100 5.018651 2.510536 4.345629 0.000000 6.418709 5.358185 6.158915 8.623421 7.403040 7.666556 9.545759 9.552625 8.418039 6.357868 3.928846 3.450059 3.446620 2.182732 2.183446 1.095256 8.309566 8.309168 9.150807 10.462118 9.934285 9.942238 9.162820 10.467756 7.947777 7.942071 9.451879 4.355831 4.357095 2.516282 2.517472 0.000000 1.0855793 0.2952591 0.2452581 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7504 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.396070816970 -688.311801501470 0.084269315500 -688.653498275823 -0.341696774353 -688.697965221099 -0.044466945276 -688.766053766110 -0.068088545010 -688.776625313492 -0.010571547382 -688.777715837790 -0.001090524298 -688.777873768390 -0.000157930600 -688.777899635145 -0.000025866755 -688.777849228841 0.000050406304 -688.777849313913 -0.000000085072 -688.777849523526 -0.000000209613 -688.777849615001 -0.000000091474 -688.777849644734 -0.000000029733 -688.777849647860 -0.000000003126 -688.777849647941 -0.000000000082 -688.777849647946 -0.000000000005 -688.777849648 17 6.859536632476e+02 -3.726845813139e+03 1.290058434915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30861682e+00 -4.44412936e-01 -2.60947019e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040123681 0.069845707 -0.000475018 -0.008432239 0.012242881 -0.000059433 0.008925000 -0.021279214 0.000116730 -0.008997134 -0.005330183 -0.000003774 0.004656047 0.009696935 -0.000176325 0.006665666 -0.002099694 -0.000017602 0.003510331 -0.000148299 0.004704650 0.003502051 -0.000139359 -0.004603876 -0.005018788 -0.004424769 0.000130220 0.028664099 -0.066309752 0.000531518 0.018087915 0.007574515 -0.000186812 0.000124934 0.012988701 -0.000125518 0.010578625 -0.005417639 -0.000014878 -0.006997278 0.005385740 -0.000005835 -0.002883962 -0.008510101 0.000094479 -0.010749624 -0.003497694 0.000096953 -0.002273485 0.000026983 -0.000663010 -0.002281714 0.000005489 0.000705720 -0.003815562 -0.001684035 0.004284115 0.005227350 -0.003263583 -0.001479247 0.001110516 0.007630124 -0.000549656 0.001111690 0.007623008 0.000515277 -0.003833109 -0.001685035 -0.004330385 0.005176371 -0.003268323 0.001494982 -0.002527005 -0.000225582 -0.004108550 -0.002505876 -0.000197752 0.004054202 0.007933506 -0.000871143 -0.000006662 0.001018962 -0.002588082 0.000020748 0.002841434 0.001055305 -0.000027655 -0.002636073 0.002804955 -0.000012598 -0.000549651 -0.004126636 0.000045731 -0.005509314 -0.001813469 0.000051508 0.069845707 0.012206459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.786406292189 -688.786462501882 -0.000056209693 -688.786461995279 0.000000506603 -688.786462788328 -0.000000793049 -688.786462933495 -0.000000145167 -688.786462954113 -0.000000020618 -688.786462955650 -0.000000001538 -688.786462955760 -0.000000000109 -688.786462955775 -0.000000000015 -688.786462956 9 6.853353962959e+02 -3.712205996906e+03 1.283104227372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.753202 -14.075763 -14.046744 -10.015619 -9.959924 -9.951731 -9.941047 -9.932103 -9.903830 -9.902617 -9.901011 -9.901001 -9.900711 -9.900166 -9.898359 -9.888892 -0.980665 -0.937031 -0.813678 -0.766895 -0.740268 -0.715129 -0.672282 -0.666629 -0.632776 -0.626114 -0.583867 -0.580889 -0.538542 -0.514947 -0.484276 -0.461901 -0.448107 -0.439767 -0.424201 -0.416185 -0.401094 -0.397564 -0.390504 -0.380523 -0.377034 -0.371522 -0.365437 -0.355389 -0.344219 -0.331513 -0.321269 -0.320615 -0.316428 -0.313923 -0.303995 -0.301175 -0.298990 -0.260330 -0.249391 -0.222475 -0.212340 -0.191016 -0.072066 -0.049351 -0.032246 0.005662 0.051524 0.064146 0.090492 0.100138 0.101262 0.106391 0.108265 0.111296 0.118850 0.131520 0.137352 0.144428 0.147129 0.150449 0.161163 0.162127 0.163488 0.169652 0.179883 0.181301 0.191391 0.200882 0.203349 0.214140 0.220301 0.228594 0.235455 0.239258 0.253269 0.259979 0.271864 0.280292 0.281037 0.284319 0.285537 0.298914 0.299635 0.310902 0.317741 0.333334 0.342114 0.348418 0.348634 0.356577 0.361652 0.373584 0.376732 0.384659 0.385757 0.387775 0.403261 0.407478 0.410171 0.421770 0.434987 0.437656 0.441500 0.466885 0.475947 0.483240 0.487398 0.488770 0.505338 0.518777 0.530659 0.545284 0.577720 0.595233 0.617273 0.626578 0.642000 0.647680 0.662983 0.666093 0.693718 0.704575 0.740941 0.765597 0.784563 0.797290 0.824018 0.855625 0.899992 0.908262 0.917479 0.934748 0.935251 0.971860 0.973288 0.979265 0.999936 1.022285 1.041932 1.053454 1.063219 1.091168 1.093845 1.115369 1.134437 1.139775 1.157995 1.165292 1.182613 1.228990 1.254765 1.280133 1.302368 1.349052 1.367934 1.392318 1.468158 1.493971 1.530720 1.700217 22.294059 22.408676 22.475257 22.559349 22.563566 22.581922 22.616849 22.634995 22.641100 22.652521 22.684778 22.698580 22.776311 31.488958 31.536870 41.549057 29.117165 22.044476 22.046040 15.956734 15.953504 15.956616 15.959966 15.953427 15.955904 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2.751020 1.496407 2.834802 1.619103 1.958217 3.165588 2.097186 2.658514 1.712955 2.073134 2.330948 2.127981 3.198389 1.992330 1.955945 2.027110 2.371585 2.182781 2.728817 2.359587 2.257303 2.359133 2.589775 2.543432 2.930413 2.996799 2.901825 2.889040 3.170958 2.940483 2.970092 2.909811 2.947219 2.883651 2.795644 2.846929 2.614012 2.931643 2.606680 2.772095 2.892064 2.590478 2.583608 2.660821 2.803554 2.623810 2.628191 2.573517 2.976092 2.896749 2.983750 3.170595 2.756733 3.638275 3.183386 4.078870 5.089463 57.410301 57.415572 57.404424 57.408935 57.406077 57.401179 57.398325 57.392829 57.395387 57.388386 57.394560 57.388118 57.381421 80.087988 80.050628 105.843824 6.853353962959D+02 PT1492.800S Thu Feb 1 02:34:27 2018 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 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.178581 -0.311996 -0.003925 0.262964 0.124641 -0.683975 -0.735244 -0.736174 -0.733044 0.166768 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0.51586 0.25828 0.51612 0.25915 0.51593 0.25679 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 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.228796 -0.288132 -0.019560 0.217810 0.157690 -0.674040 -0.710814 -0.711203 -0.711045 0.165748 0.410504 -0.354117 -0.383110 -0.220850 -0.203830 -0.250599 0.281346 0.281357 0.229685 0.222489 0.212032 0.212213 0.229566 0.222490 0.226504 0.226642 0.205399 0.300620 0.276127 0.225861 0.224730 0.227279 0.00000 1.40194115e+00 -6.50046579e-01 -2.41847563e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5634 -1.6523 -0.0061 3.9278 -78.6058 -100.7267 -97.4846 4.6618 -0.0200 -0.0651 13.6666 -8.4543 -5.2122 4.6618 -0.0200 -0.0651 -44.4904 -42.6454 -10.1008 -9.7685 -0.8902 -2.3527 3.1205 4.2056 -2.9389 0.2997 -4284.4627 -1266.5075 -285.5424 2.0793 7.5590 81.8978 2.4270 13.3633 4.0317 -896.0386 -885.8470 -243.1337 0.0781 2.7124 2.4148 0 -688.786463 8.018E-9 5.563E-5 10.160764,-6.2856003,-3.8751637,3.4659144,-0.0148719,-0.0484019 C01 [X(C13H16N2O1)] 1.4019412 -0.6500466 -0.0024185 @ -0.000036624 -0.000002791 -0.000030352 -0.000199344 -0.000188918 -0.000015642 0.000083804 -0.000013351 -0.000008323 0.000092829 0.000007580 0.000005277 -0.000175432 0.000050559 0.000018330 0.000111735 -0.000054387 -0.000048993 -0.000037889 -0.000034696 -0.000049389 -0.000033828 -0.000031540 0.000040238 -0.000029688 0.000007142 -0.000000992 0.000074256 0.000236297 0.000088282 0.000113958 0.000000015 -0.000004503 -0.000034054 0.000060017 -0.000002785 0.000072180 0.000016677 0.000000466 0.000012701 0.000080217 -0.000000389 -0.000038242 -0.000009708 -0.000000152 -0.000023515 -0.000046579 -0.000000019 -0.000020229 -0.000012854 0.000012109 -0.000005675 -0.000009823 -0.000004674 -0.000031396 -0.000022594 0.000038937 0.000062583 -0.000040366 -0.000002902 0.000018152 0.000057712 -0.000005255 0.000017478 0.000058279 0.000006473 -0.000031815 -0.000021615 -0.000037444 0.000061961 -0.000040335 0.000003725 -0.000026231 -0.000003602 -0.000036970 -0.000026135 -0.000003951 0.000035770 0.000072893 -0.000027140 -0.000000305 -0.000005037 0.000000467 0.000001899 0.000010734 -0.000002466 -0.000001187 -0.000014273 0.000028727 -0.000000042 -0.000001259 -0.000028210 -0.000000839 -0.000034599 -0.000008762 -0.000000348 200.1518999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000245718 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9260.inp" -scrdir="/scratch/" chk=000245718-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245718 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000059 0.012889 0.005365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.840172e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.9799521640 192 448 192 58 58 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 32 32 32 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 0 200.1518999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397498 0.000000 3.587829 1.438391 0.000000 5.076696 3.697899 2.488860 0.000000 3.620384 2.232153 1.321855 1.521647 0.000000 2.515118 2.336257 2.357569 2.703225 1.515228 0.000000 5.595157 4.570805 3.540263 1.559307 2.505860 3.214122 0.000000 5.594594 4.573685 3.544088 1.559189 2.506165 3.210967 2.541274 0.000000 6.097264 4.221358 2.790903 1.548814 2.527196 3.989042 2.539451 2.539522 0.000000 1.259646 1.413637 2.370966 3.873106 2.384509 1.536195 4.510019 4.509854 4.839648 0.000000 3.086995 1.429420 2.460387 4.930029 3.561600 3.748946 5.836511 5.841141 5.142646 2.569968 0.000000 2.968650 2.474760 3.770671 6.164410 4.706116 4.510006 6.980429 6.984241 6.519963 3.050448 1.420588 0.000000 4.485386 2.458242 2.802512 5.208674 4.108105 4.727925 6.200340 6.207015 4.987730 3.815295 1.419856 2.462538 0.000000 4.319678 3.755946 4.902606 7.370235 5.970746 5.900819 8.219722 8.224652 7.534207 4.459553 2.442842 1.411176 2.824243 0.000000 5.465088 3.746657 4.212032 6.599721 5.516718 6.067783 7.574896 7.582182 6.269271 5.009724 2.445525 2.831102 1.409648 2.439142 0.000000 5.410208 4.262934 5.093151 7.569825 6.321252 6.573122 8.491732 8.498189 7.441322 5.281365 2.833589 2.458721 2.454497 1.413412 1.414427 0.000000 2.870985 3.096589 3.121703 3.069604 2.200900 1.104599 3.014059 3.682475 4.443111 2.179861 4.451457 5.111072 5.451261 6.498644 6.767131 7.226431 0.000000 2.871218 3.096014 3.121089 3.070024 2.200595 1.104624 3.689575 3.010876 4.441063 2.179562 4.450961 5.110567 5.450863 6.498186 6.766755 7.226019 1.775440 0.000000 5.618377 4.476762 3.507991 2.211284 2.770005 3.513246 1.104956 3.515683 2.800336 4.555903 5.610090 6.741862 5.899819 7.909914 7.212800 8.127802 3.195847 4.242990 0.000000 6.673965 5.592298 4.453978 2.192641 3.466759 4.243641 1.105094 2.781869 2.762801 5.581455 6.825628 8.019951 7.070864 9.231469 8.427998 9.424606 4.051760 4.581558 1.789164 0.000000 5.274097 4.746050 3.982967 2.221696 2.781532 2.931946 1.105537 2.790311 3.517609 4.346699 6.103784 7.095893 6.691344 8.413616 8.078515 8.857706 2.460604 3.266858 1.793238 1.785170 0.000000 5.274690 4.750017 3.987339 2.221602 2.782576 2.929382 2.789523 1.105542 3.517634 4.347691 6.109482 7.100992 6.698725 8.419813 8.086592 8.865238 3.256810 2.461006 3.812131 3.131034 2.581942 0.000000 5.616208 4.481145 3.514347 2.211319 2.769973 3.507196 3.515791 1.104972 2.801367 4.554568 5.617845 6.747919 5.911719 7.918114 7.225833 8.139056 4.233868 3.185962 4.383418 3.800813 3.812427 1.793260 0.000000 6.673722 5.594435 4.456638 2.192481 3.466927 4.241602 2.782546 1.105078 2.762050 5.581444 6.829203 8.022991 7.076090 9.235462 8.433854 9.429844 4.576071 4.050293 3.800855 2.565432 3.133329 1.785135 1.789096 0.000000 6.136720 4.118858 2.737366 2.203192 2.794012 4.253190 3.513446 2.796554 1.103591 4.896432 4.875437 6.261673 4.584434 7.187272 5.800389 7.005438 4.930441 4.595691 3.818616 3.782919 4.386460 3.827056 2.604738 3.120537 0.000000 6.137038 4.116624 2.733921 2.203205 2.793787 4.254797 2.796388 3.513460 1.103568 4.896503 4.871587 6.258717 4.578181 7.183361 5.793805 7.000019 4.601402 4.930053 2.603505 3.121582 3.826524 4.386412 3.819453 3.782296 1.780250 0.000000 7.097011 5.312081 3.888592 2.183561 3.481200 4.852368 2.769413 2.769458 1.105269 5.848783 6.246648 7.625205 6.043288 8.630989 7.285548 8.497169 5.198985 5.197630 3.139850 2.532079 3.782330 3.781922 3.141148 2.531258 1.793794 1.793796 0.000000 2.223919 2.704671 4.133003 6.327658 4.812237 4.266011 7.039875 7.042097 6.922957 2.730110 2.180088 1.091800 3.449512 2.183567 3.922879 3.450823 4.769144 4.768617 6.862698 8.116921 6.983676 6.987258 6.865676 8.118745 6.748590 6.746966 8.016265 0.000000 4.980974 2.667122 2.405946 4.555571 3.710067 4.652206 5.593860 5.601306 4.090396 4.078742 2.172710 3.445428 1.092050 3.916187 2.185217 3.449892 5.381741 5.381412 5.310474 6.362094 6.227933 6.235679 5.324058 6.367901 3.657180 3.649294 5.100343 4.342181 0.000000 4.725114 4.636203 5.879880 8.312985 6.868355 6.624348 9.115118 9.119519 8.566874 5.118077 3.431831 2.165234 3.919972 1.095747 3.435124 2.179223 7.162693 7.162237 8.807314 10.154113 9.224513 9.230272 8.814428 10.157734 8.234636 8.231255 9.668425 2.502807 5.011879 0.000000 6.503414 4.622802 4.833104 7.065986 6.154834 6.887829 8.058519 8.066749 6.502555 5.956215 3.435260 3.926888 2.166988 3.435198 1.095801 2.180478 7.592734 7.592411 7.667217 8.821934 8.674397 8.683224 7.682177 8.828633 5.976458 5.968785 7.438100 5.018652 2.510536 4.345630 0.000000 6.418709 5.358185 6.158915 8.623421 7.403040 7.666556 9.545759 9.552624 8.418039 6.357868 3.928846 3.450060 3.446620 2.182731 2.183445 1.095257 8.309566 8.309168 9.150807 10.462118 9.934285 9.942238 9.162820 10.467755 7.947776 7.942071 9.451878 4.355832 4.357094 2.516283 2.517471 0.000000 C13H16N2O 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 0 200.1518999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:32O1NN2CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s5;s4;s4;s4;s1s2s6;s2;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0855795 0.2952591 0.2452581 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= 8256 NPrTT= 42000 LenC2= 7504 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.412186625947 -688.263404333814 0.148782292133 -688.653851103739 -0.390446769925 -688.728103932632 -0.074252828894 -688.773344424657 -0.045240492025 -688.785677332250 -0.012332907593 -688.786294189270 -0.000616857020 -688.786382178470 -0.000087989200 -688.786393094239 -0.000010915768 -688.786447138698 -0.000054044460 -688.786446438997 0.000000699701 -688.786447481376 -0.000001042379 -688.786447506247 -0.000000024871 -688.786447541200 -0.000000034954 -688.786447545576 -0.000000004376 -688.786447545819 -0.000000000243 -688.786447545843 -0.000000000024 -688.786447545880 -0.000000000037 -688.786447546 18 6.853355008447e+02 -3.712206269328e+03 1.283104368773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256534. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 3.99D+02 1.24D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 1.30D+02 2.74D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 4.63D-01 7.40D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 2.41D-04 1.99D-03. 60 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 5.14D-08 2.22D-05. 10 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.75D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 8.24D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.502 10.028 161.562 -0.003 0.002 88.989 377.760 20.289 338.849 -0.008 0.020 139.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1850.600S Thu Feb 1 02:42:22 2018 -18.75320 -14.07576 -14.04674 -10.01562 -9.95992 -9.95173 -9.94105 -9.93210 -9.90383 -9.90261 -9.90101 -9.90100 -9.90071 -9.90016 -9.89836 -9.88889 -0.98066 -0.93703 -0.81368 -0.76689 -0.74027 -0.71513 -0.67228 -0.66663 -0.63278 -0.62611 -0.58387 -0.58089 -0.53854 -0.51495 -0.48428 -0.46190 -0.44811 -0.43976 -0.42420 -0.41618 -0.40109 -0.39756 -0.39050 -0.38052 -0.37703 -0.37152 -0.36544 -0.35539 -0.34422 -0.33151 -0.32127 -0.32061 -0.31642 -0.31392 -0.30399 -0.30117 -0.29899 -0.26033 -0.24939 -0.22248 -0.21234 -0.19102 -0.07207 -0.04935 -0.03224 0.00566 0.05152 0.06415 0.09050 0.10014 0.10126 0.10639 0.10826 0.11130 0.11885 0.13152 0.13735 0.14443 0.14713 0.15045 0.16116 0.16213 0.16349 0.16965 0.17988 0.18130 0.19139 0.20088 0.20335 0.21414 0.22030 0.22859 0.23545 0.23926 0.25327 0.25998 0.27186 0.28030 0.28105 0.28432 0.28554 0.29892 0.29963 0.31091 0.31773 0.33334 0.34211 0.34842 0.34863 0.35658 0.36166 0.37359 0.37673 0.38467 0.38576 0.38778 0.40326 0.40748 0.41020 0.42179 0.43499 0.43766 0.44150 0.46689 0.47594 0.48325 0.48740 0.48877 0.50534 0.51878 0.53067 0.54529 0.57772 0.59524 0.61727 0.62658 0.64200 0.64767 0.66298 0.66610 0.69372 0.70458 0.74094 0.76560 0.78457 0.79729 0.82403 0.85563 0.89999 0.90826 0.91748 0.93475 0.93524 0.97186 0.97329 0.97926 0.99994 1.02229 1.04193 1.05345 1.06322 1.09117 1.09385 1.11537 1.13444 1.13978 1.15799 1.16529 1.18261 1.22899 1.25477 1.28013 1.30237 1.34905 1.36793 1.39232 1.46816 1.49397 1.53071 1.70022 22.29406 22.40868 22.47526 22.55935 22.56357 22.58192 22.61685 22.63500 22.64110 22.65252 22.68478 22.69858 22.77631 31.48896 31.53687 41.54906 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 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.228784 -0.288118 -0.019560 0.217876 0.157700 -0.674043 -0.710829 -0.711237 -0.711078 0.165696 0.410524 -0.354112 -0.383100 -0.220846 -0.203844 -0.250595 0.281347 0.281355 0.229685 0.222490 0.212035 0.212218 0.229571 0.222494 0.226502 0.226641 0.205403 0.300620 0.276121 0.225858 0.224731 0.227277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.228784 -0.288118 -0.019560 0.217876 0.157700 -0.111340 -0.046618 -0.046955 -0.052532 0.165696 0.410524 -0.053492 -0.106979 0.005013 0.020887 -0.023318 0.00000 1.41315235e+00 -6.25353064e-01 3.75763564e-05 2.28502117e+02 1.00280320e+01 1.61562353e+02 -3.20065148e-03 1.61730003e-03 8.89890309e+01 -10.4783 0.0005 0.0005 0.0008 2.2944 7.4011 33.0495 43.5981 84.0904 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 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|A|A|A 32.5103 43.5788 84.0851 100.9130 103.7040 182.9206 205.4459 210.0695 251.9152 254.0281 264.2626 273.3856 301.8156 334.9986 347.8127 384.4658 409.7851 420.2873 450.0763 486.5273 527.4946 549.4426 580.6052 598.2892 613.8451 662.7582 701.6694 729.8597 769.7447 813.7868 856.5679 897.9134 922.6285 926.7349 932.0898 933.8639 944.0851 948.8986 985.6639 988.1001 999.5554 1018.6719 1018.8851 1027.5441 1031.4588 1094.6788 1108.7881 1110.8102 1141.4982 1171.7785 1189.3379 1202.8698 1222.0946 1232.6700 1306.3537 1324.1358 1363.1722 1373.8482 1381.4954 1383.0095 1404.0418 1406.9359 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